{ "workbench.colorTheme": "Topas light", "commands.commands": { "Topas-editor help": { "command": "topas-editor.TopasHelp", "disableTooltip": true, "icon": "question", "iconColor": "charts.yellow" }, "Send INP to TOPAS [ctrl-ts]": { "command": "topas-editor.TopasSaveSet", "disableTooltip": true, "icon": "send", "iconColor": "charts.green", "statusBar": { "alignment": "left", "text": "Send to TOPAS", "priority": -9999 } }, "Run TOPAS Academic [ctrl-ta]": { "sequence": [ { "command": "commands.showNotification", "args": "Launching ${env:TOPAS_DIR}\\ta.exe please wait" }, { "command": "commands.runInTerminal", "args": { "text": "cmd /c start \"\" /high ${env:TOPAS_DIR}\\ta.exe", "name": "ta_terminal", "reveal": false, "waitForExit": false, "reuse": "newest" }, "icon": "rocket", "iconColor": "charts.green" } ], "icon": "rocket", "iconColor": "charts.green", "disableTooltip": true, "statusBar": { "alignment": "left", "text": "Run TA", "priority": -9999 } }, "Run TC on INP [ctrl-tc]": { "sequence": [ { "command": "workbench.action.files.save" }, { "command": "commands.runInTerminal", "args": { "text": " ${env:TOPAS_DIR}\\tc.exe ${file} ", "name": "tc_terminal", "reveal": true, "waitForExit": false, "reuse": "newest" } }, { "command": "commands.runInTerminal", "args": { "text": "copy '${fileDirname}/${fileBasenameNoExtension}.out' '${fileDirname}/${fileBasenameNoExtension}.inp'", "name": "tc_terminal", "reveal": false, "waitForExit": false, "reuse": "newest" } } ], "icon": "debug-start", "iconColor": "charts.green", "disableTooltip": true, "statusBar": { "alignment": "left", "text": "Run TC", "priority": -9999 } }, "Archive INP file [ctrl-tx]": { "command": "topas-editor.TopasArchive", "disableTooltip": true, "icon": "save", "iconColor": "charts.orange", "markdownTooltip": "Create a time-stamped archive file" }, "Help/General/Links": { "nestedItems": { "Technical Reference": { "command": "commands.open", "disableTooltip": true, "args": "${env:TOPAS_DIR}\\Technical_Reference.pdf", "icon": "info" }, "TOPAS wiki": { "command": "commands.openExternal", "disableTooltip": true, "icon": "question", "iconColor": "charts.yellow", "args": "https://topas.awh.durham.ac.uk/doku.php?" }, "TOPAS forum": { "command": "commands.openExternal", "disableTooltip": true, "icon": "globe", "args": "https://topas.awh.durham.ac.uk/doku.php?" }, "TOPAS www": { "command": "commands.openExternal", "disableTooltip": true, "icon": "globe", "args": "http://www.dur.ac.uk/john.evans/topas_academic/topas_main.htm" }, "Hover help read all": { "command": "topas-editor.TopasReadHoverHelp", "disableTooltip": true, "icon": "question", "iconColor": "charts.yellow" }, "TOPAS tutorials": { "command": "commands.openExternal", "disableTooltip": true, "icon": "globe", "args": "https://topas.webspace.durham.ac.uk/tutorial_menu/" }, "Space groups": { "command": "commands.openExternal", "disableTooltip": true, "icon": "globe", "args": "http://img.chem.ucl.ac.uk/sgp/mainmenu.htm" }, "Durham school": { "command": "commands.openExternal", "disableTooltip": true, "icon": "globe", "args": "https://topas.webspace.durham.ac.uk/rietveld_school_tutorials/" }, "Stuttgart school": { "command": "commands.openExternal", "disableTooltip": true, "icon": "globe", "args": "https://topas.webspace.durham.ac.uk/stuttgart-school-2025/" }, "TOPAS YouTube": { "command": "commands.openExternal", "disableTooltip": true, "icon": "play-circle", "args": "https://www.youtube.com/channel/UCqOTanQPNxEjSOzv6pLDJqQ" }, "Alan's macros - topas.inc": { "command": "commands.openFolder", "disableTooltip": true, "args": "${env:TOPAS_DIR}\\topas.inc", "icon": "arrow-small-right" }, "Local macros - local.inc": { "command": "commands.openFolder", "disableTooltip": true, "args": "${env:TOPAS_DIR}\\local.inc", "icon": "arrow-small-right" }, "Log file - topas.log": { "command": "commands.openFolder", "disableTooltip": true, "args": "${env:TOPAS_DIR}\\topas.log", "icon": "arrow-small-right" }, "Log file - tc.log": { "command": "commands.openFolder", "disableTooltip": true, "args": "${env:TOPAS_DIR}\\tc.log", "icon": "arrow-small-right" }, "Search INPs for text [ctrl-tf]": { "command": "topas-editor.TopasSearchINP", "disableTooltip": true, "icon": "info" } } }, "TOPAS_Oxford": { "nestedItems": { "Rietveld or Pawley General Flow": { "nestedItems": { "Select Data File and create INP": { "command": "topas-editor.TopasOxfordCreateInpFile", "disableTooltip": true, "icon": "new-file", "iconColor": "charts.green", "markdownTooltip": "Click to select your datafile then make a choice from each of the following folders" }, "Add Instrument Model": { "nestedItems": { "BB_CuKa1,2 (ICL Xpert, Bruker, Rigaku without Mono)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\n'Cu Ka1,2, no monochromator. Kbeta and WLalpha commented out\nLP_Factor(!th2_monochromator, 0)\nCuKa2(0.0001)\n'la @ 0.0010 lo 1.39222 lh 0.5 'Cu KB\n'la @ 0.0010 lo 1.47639 lh 0.5 'W LA\nSimple_Axial_Model(!axial,6)\nZero_Error(zero,0)" } }, "BB_CuKa1 Ge(111) Mono (ICL Empyrean, Rigaku with Mono)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\n'Cu Ka1 Ge(111) monochromatort\nLP_Factor(!th2_monochromator, 27.26)\nCuKa1(0.0001)\nSimple_Axial_Model(!axial,6)\nZero_Error(zero,0)" } }, "Trans_MoKa1,2 (Mo Empyrean Capillary": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\n'Capillary Mo Ka1,2\nLP_Factor(!th2_monochromator, 0)\nlam ymin_on_ymax 0.0001 la .11 lo 0.7007940 lg 31.06313\nlam ymin_on_ymax 0.0001 Lam_recs {\n0.54660 0.709300 0.16431\n0.23185 0.7136900 0.22042\n\nFull_Axial_Model(10, 10, 10, @ 3.70101`_0.00942, 4)\nSlit_Width(@ , 0.08670`_0.00314)\nZero_Error(zero,0)" } }, "BB_MoKa1,2 (Mo Empyrean Flat Plate)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\n'BB Mo Ka1,2 with Zr filter\nLP_Factor(!th2_monochromator, 0)\nlam ymin_on_ymax 0.0001 la 0.25330_0.00636 lo 0.7063099_3.80417938e-005 lh 0.6\nlam ymin_on_ymax 0.0001 la 0.6533 lo 0.709300 lh 0.38533`_0.00360\nlam ymin_on_ymax 0.0001 la 0.3467 lo 0.713574 lh 0.37768`_0.00448\nAbsorption_Edge_Correction( .74, , 0.6889, @, 0.01784`_0.00043, @, 138.83928`_4.96706, @, 233.69106`_14.11520_LIMIT_MIN_60, , 0 ) ' max_lam, edge, a_white, b_white, a_erf, edge extra\nSimple_Axial_Model(!axial,6)\nZero_Error(zero,0)" } }, "Synchrotron (input wavelength)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\n'Synchrotron source description\nlam ymin_on_ymax 0.0001 la 1.0 lo ${input:input_1} lh 0.000001\nLP_Factor(90)\n'simple_axial_model(!axial,1.8)\nZero_Error(!zero,0)" }, "inputs": [ { "type": "promptString", "id": "input_1", "description": "Enter value of synchrotron wavelength" } ] }, "Neutron CW (input wavelength)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\n'Neutron source description\nlam ymin_on_ymax 0.0001 la 1.0 lo ${input:input_1} lh 0.001\nLP_Factor(90)\nneutron_data\nZero_Error(!zero,0)" }, "inputs": [ { "type": "promptString", "id": "input_1", "description": "Enter value of neutron wavelength" } ] } } }, "Additional Corrections": { "nestedItems": { "Variable slits used": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nVariable_Divergence_Intensity" } }, "Refine zero error": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nZero_Error(zero,0)" } }, "Refine sample height offset": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nSpecimen_Displacement(Sam_height,0)" } }, "Absorption correction for capillary": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nprm !packing_density 0.50 min 0.1 max 1.0 'typically 0.2 to 0.6\nprm !capdia 0.5 'capillary diameter in mm\nprm !linab = Get(mixture_MAC) Get(mixture_density_g_on_cm3);:148.89110`_0.00000 'in cm-1\nprm muR = (capdia/20)*linab*packing_density;: 1\nCylindrical_I_Correction(muR)" } }, "Beam Overspill correction": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nprm !len 22 min 0.0001 ' length of the sample in mm\nprm !wid 10 min 0.0001 ' width of the beam (mask size) at the sample in mm\nscale_pks = If ( Sin(Th) < wid/len, len/(wid/Sin(Th)), 1);" } }, "capillary tilt": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nSpecimen_Tilt(st, 0.00179)" } }, "Absorption correction for flat plate": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nprm !thick 0.5 'sample thickness in mm\nprm !linab = Get(mixture_MAC) Get(mixture_density_g_on_cm3);:148.89110`_0.00000 'in cm-1\nprm muT = (thick/10)*linab;: 1\nFlat_Plate_I_Correction(muT)" } }, "roughness correction (grainy surface)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nSurface_Roughness_Suortti(a1r,0.01,a2r,0.01)" } }, "PheniX height correction": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nprm !Temp 290\n'#define autoheight\n#ifdef autoheight\n\tprm_with_error !refhei290K 0.07462_0.00180\n\tprm !eqhei290K 0.0792427922167178 prm samoff = eqhei290K - refhei290K ;\n\tprm hei = 0.10872 - samoff + 4.84798e-006*Temp - 3.6723e-007*Temp^2;\n\tSpecimen_Displacement(hei)\n#else\n\tSpecimen_Displacement(hei, 0.07462_0.00180)\n#endif" } } } }, "Add Rietveld or Pawley Phase": { "nestedItems": { "Load Structure from CIF": { "command": "topas-editor.TopasOxfordImportCIF", "disableTooltip": true, "args": { "text": "rietveld" }, "icon": "arrow-small-right", "iconColor": "charts.orange" }, "Load Structure from str or ISODISTORT": { "command": "topas-editor.TopasInsertFileTextArg", "disableTooltip": true, "args": { "text": "str" }, "icon": "arrow-small-right", "iconColor": "charts.orange" }, "Structure by hand": { "sequence": [ { "command": "editor.action.insertSnippet", "disableTooltip": true, "args": { "snippet": "\r\n\tstr\n\tphase_name yourphasename\n\tr_bragg 0\n\tscale @ 0.0001\n\tTCHZ_Peak_Type(pku, 0.00039,pkv, -0.00221,pkw, -0.00146,!pkz, 0.0000,pkx, 0.00957,!pky, 0.0000)\n\tPhase_Density_g_on_cm3(0)" } }, { "command": "topas-editor.TopasInsertStructure" }, { "command": "editor.action.insertSnippet", "disableTooltip": true, "args": { "snippet": "\r\n\t\tsite Zr1 x 0.0000 y 0.0000 z 0.000 occ Zr # beq 1 'change site labels and coordinates to values you need " } } ], "icon": "arrow-small-right", "iconColor": "charts.orange" }, "Pawley phase by hand": { "sequence": [ { "command": "editor.action.insertSnippet", "disableTooltip": true, "args": { "snippet": "\r\nhkl_Is\n\tphase_name yourphasename\n\tTCHZ_Peak_Type(pku, 0.00039,pkv, -0.00221,pkw, -0.00146,!pkz, 0.0000,pkx, 0.00957,!pky, 0.0000)" }, }, { "command": "topas-editor.TopasInsertStructure" } ], "icon": "arrow-small-right", "iconColor": "charts.orange" } } } } }, "Other peakshape functions (constant wavelengths)": { "nestedItems": { "Crystallite_Size_Lorentz": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nCS_L(csl,150 min 10)" } }, "Crystallite_Size_Gaussian": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nCS_G(csg,150 min 10)" } }, "Crystallite_Strain_Lorentz": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nStrain_L(strainL,0.05 max 1)" } }, "Crystallite_Strain_Gaussian": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nStrain_G(strainG,0.05 max 1)" } }, "synchrotron_peakshape": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nsynchrotron_peakshape(!strainL, 0.0, sizeL, 0.00682, strainG, 0.00731, !sizeG, 0.0)" } }, "PV_Peak_Type": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nPV_Peak_Type(conw, 0.02,stw, 0.02,siw, 0.02,etac, 0.5,etast, 0.5,etasi, 0.5)" } }, "TCHZ_Peak_Type": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nTCHZ_Peak_Type(@, 0.01,@, 0.01,@, 0.01,, 0,@, 0.01,, 0)" } }, "PVII_Peak_Type": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nPVII_Peak_Type(@, 0.002,@, 0.002,@, 0.02,@, 0.2,@, 0.2,@, 0.0002)" } }, "Anisotropic peak broadening": { "nestedItems": { "Stephens Monoclinic Broadening": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nStephens_monoclinic(etaSM, 0.5,s400SM,0.1,s040SM,0.1,s004SM,0.1,s220SM,0.1,s202SM,0.1,s022SM,0.1,s121SM,0.1,s103SM,0.1,s301SM,0.1)" } }, "Stephens Orthorhombic Broadening": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nStephens_orthorhombic(etaSO, 0.5,s400SO,0.1,s040SO,0.1,s004SO,0.1,s220SO,0.1,s202SO,0.1,s022SO,0.1)" } }, "Stephens Tetragonal Low (4/m) Broadening": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nStephens_tetragonal_low(etaSTL, 0.5,s400STL,0.1,s004STL,0.1,s220STL,0.1,s202STL,0.1,s310STL,0.1)" } }, "Stephens Tetragonal High (4/mmm) Broadening": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nStephens_tetragonal_high(etaSTH, 0.5,s400STH,0.1,s004STH,0.1,s220STH,0.1,s202STH,0.1)" } }, "Stephens Hexagonal Broadening": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nStephens_hexagonal(etaSH, 0.5,s400SH,0.1,s004SH,0.1,s202SH,0.1)" } }, "Stephens Cubic Broadening": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nStephens_cubic(etaSC, 0.5,s400SC,0.1,s220SC,0.1)" } }, "Stephens Trigonal Low (-3) Broadening": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nStephens_trigonal_low(etaSTL, 0.5,s400STL,0.1,s004STL,0.1,s220STL,0.1,s202STL,0.1,s310STL,0.1)" } }, "Stephens Trigonal High1 (-3m1) Broadening": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nStephens_trigonal_high(etaSTH1, 0.5,s400STH1,0.1,s004STH1,0.1,s202STH1,0.1,s211STH1,0.1)" } }, "Stephens Trigonal High2 (-31m) Broadening": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nStephens_trigonal_high_2(etaSTH2, 0.5,s400STH2,0.1,s004STH2,0.1,s202STH2,0.1,s211STH2,0.1)" } }, "Her, Stephens antiphase boundary Broadening": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\n'based on Her, Stephens et al (Acta Cryst. B 63 561 (2007) and McCabe, Evans (Phys. Rev. B 89 100402(R) (2014)\nlor_fwhm = C_star*((L^2)^0.5)*D_spacing Lam / (Pi*xi_z Cos(Th)) Rad;\nprm xi_z 47.53024`_3.31957 min 0 max 1000" } }, "user defined hkl dependent broadening": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nprm CSLcond1 0.0\n\tprm CSLcond2 0.0\n\tprm strainGcond1 0.0\n\tprm strainGcond2 0.0\n\tlor_fwhm = If(Or(And(H==1,K==1,L==1),And(H==2,K==2,L==2)), CSLcond1/Cos(Th), CSLcond2/Cos(Th));\n\tgauss_fwhm = If(Or(And(H==1,K==1,L==1),And(H==2,K==2,L==2)), strainGcond1*Tan(Th), strainGcond2*Tan(Th));" } } } }, "Asymmetric Peak Broadening": { "nestedItems": { "FullsplitPV_peak_type": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\npeak_type_FullsplitPV(consL, 0.02, consR, 0.02, szL, 0.02, szR, 0.02, stnL, 0.02, stnR, 0.02, lorL, 0.02, lorR, 0.02, lorL1, 0.02, lorR1, 0.02, lorL2, 0.02, lorR2, 0.02)" } }, "exponential from sample transparancy (flat plate)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nAB(sdepth,50)" } } } } } }, "Other Background functions": { "nestedItems": { "Insert Measured background": { "command": "topas-editor.TopasOxfordAddExpBackground", "disableTooltip": true, "args": { "text": "Add measured background" }, "icon": "arrow-small-right", "iconColor": "charts.orange" }, "Chebyshev Polynomial Background": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\n\tbkg @ 0 0 0 0 0 0\n\t0 0 0 0 0 0" } }, "Chebyshev Polynomial Background style 2": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\n\tChebyshev_Background(cb, 5)" } }, "1 / X background": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\n\tOne_on_X(@, 1000)" } }, "Manually Defined Line": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\n\tprm scale_bkg 10\n\tBkg_Straight_Line_First (0, X1, scale_bkg 5) ' first point at start of pattern\n\tBkg_Straight_Line (0, 1, 15, scale_bkg 10)' point 0 and 1 are joined, point 1 at 15 degrees, point 1 at 10 counts x scale_bkg\n\tBkg_Straight_Line (1, 2, 25, scale_bkg 8)\n\tBkg_Straight_Line (2,3, X2, scale_bkg 9) ' last point at end of pattern" } }, "Fourier Series Background": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\n\tFourier_Series_Background(fs, 4)" } }, "Diffuse Scattering Background": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\n\tDiffuse_Scattering_Background(ds, 0.0001)" } }, "Diffuse Core Shell": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\n\tBkg_Diffuse(bkweight, 5000, corshellrad, 4)" } }, "Pseudo Voight bkg peak": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\n\tPV(bkarea, bkxpos, bkfwhm, bkGLmix, 1000, 20, 1, 0.5)" } }, "Split Pseudo Voight bkg peak": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\n\tPV_Left_Right(bkarea, bkxpos, bkfwhmLeft, bkfwhmRight, bkGLmix, 1000, 20, 1, 1.5, 0.5)" } }, "Log Normal background": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\n\tbkg_lognormal(scl, 500, mu, 0.78, sig, 0.12)" } } } }, "Preferred Orientation": { "nestedItems": { "PO-March Dollase 1 Direction": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tPreferred_Orientation(@, 1,, #h #k #l)" } }, "PO-March Dollase 2 Directions": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tPO_Two_Directions(@, 1,, #h #k #l,@, 1,, #h #k #l,@, 0.5)" } }, "PO-Spherical Harmonics (max 8 terms)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tPO_Spherical_Harmonics(sh, 8)" } } } }, "Insert Peak": { "nestedItems": { "Insert Gaussian Peak": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\n\txo_Is xo @ # I @ # gauss_fwhm @ #\n\t'd_Is d @ # I @ # gauss_fwhm @ #" } }, "Insert Lorentzian Peak": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\n\txo_Is xo @ # I @ # lor_fwhm @ #\n\t'd_Is d @ # I @ # lor_fwhm @ #" } }, "Insert Pseudo-Voigt Peak": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\n\txo_Is xo @ # I @ # peak_type pv pv_lor 1 pv_fwhm @ #\n\t'd_Is d @ # I @ # peak_type pv pv_lor 1 pv_fwhm @ #" } }, "insert Split-PseudoVoigt peak": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\n\t'the sum of h1 and h2 gives the FWHM, l1 and l2 are the left and right lorentzian fractions of the composite peak, respectively\n\txo_Is xo @ # I @ # peak_type spv spv_h1 0.2 spv_h2 0.2 spv_l1 1 spv_l2 1" } } } }, "Peak Fitting": { "nestedItems": { "Peak fitting INP": { "command": "topas-editor.TopasInpFromTemplate", "disableTooltip": true, "icon": "new-file", "iconColor": "charts.green", "args": { "text": "pkfit" } } } }, "Peak Indexing": { "nestedItems": { "Indexing INP template": { "command": "topas-editor.TopasInpFromTemplate", "disableTooltip": true, "icon": "arrow-small-right", "args": { "text": "index" } } } }, "Misc. Useful Commands": { "nestedItems": { "Simulate Powder diffraction from CIF": { "command": "topas-editor.TopasSimulateFromCIF", "disableTooltip": true, "icon": "arrow-small-right", "args": { "text": "index" } }, "Adjust Start/end/excluded fitted region": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nstart_X 2\nfinish_X 70\n'exclude 10 12" } }, "Rebin the diffraction pattern": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nrebin_with_dx_of 0.01" } }, "Anisotropic thermal displacements": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\tadps' replace the beq @ 1 with this alone then run" } }, "Limit ADP cross terms": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\tADPs_Keep_PD' add after the relavent ADPs(...) line prevents unrealistic tilting of the thermal ellipsoid" } }, "Allow negitive ADPs": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\tadp_no_limits" } }, "calculate bond distances": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\n\tappend_bond_lengths min_r 0 max_r 3.5" } }, "Report Specific Bond Length": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\n\tGet_Distance(Site1 0 0 0 0 Site2 0 0 0 0, dis12, 2.0)" } }, "Report Specific Bond Angle": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\n\tGet_Angle(Site1 0 0 0 0 Site2 0 0 0 0 Site3 0 0 0 0, Ang123, 100.0)" } }, "Restrain bond distance": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nDistance_Restrain($site1 $site2, #ideal_dist, 0.000, #tolerance, #weight)" } }, "Restrain bond angle": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nAngle_Restrain($site1 $middlesite $site2, #ideal_dist, 0.000, #tolerance, #weight)" } }, "report the site multiplicity": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\tnum_posns 0" } }, "omit_D_spacing_range": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nomit_hkls = D_spacing < 1 ;" } }, "omit_reflection_class": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nomit_hkls = If(And(H==0, K==0), 0, 1);" } }, "expand range for hkl calculations": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nextra_X_left 2\nextra_X_right 2" } }, "adjust parameter starting value on next cycle": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\tval_on_continue = Val + Rand(Val -0.1,Val 0.1); 'need continue_after_convergence" } }, "View Structure": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\n\tview_structure" } }, "Import molecular CIF": { "command": "topas-editor.TopasImportCIFFabio", "disableTooltip": true, "icon": "arrow-small-right" }, "do errors": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "do_errors" } }, "remove LIMIT warnings": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "no_LIMIT_warnngs" } } } }, "Output options": { "nestedItems": { "Rietveld plot": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nRietveld_Plot(filename_Rietveld.dat)" } }, "phase tickmarks": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\noutput_tickmarks(phase_ticks.dat)" } }, "hkl_m_d_tth_I list": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nCreate_hklm_d_Th2_Ip_file(reflections.dat)" } }, "Output xy - observed": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nload out_record out_fmt out_eqn { \" %11.5f \" = X; \" %11.5f\\n \" = Yobs;}" } }, "Output xy - calculated": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nload out_record out_fmt out_eqn { \" %11.5f \" = X; \" %11.5f\\n \" = Ycalc;}" } }, "Output all parameters": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nout_prm_vals_on_convergence parameterlist.txt\n'out_prm_vals_filter \"y_*\"" } }, "Output defined parameters": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\n#define writeout\n#ifdef writeout\n\tout outfile.dat append\nOut(parameter1, \" %11.5f\", \" %11.5f\")\nOut(Get (r_wp), \" %11.5f\")\nOut_String(\\n)\n#endif" } }, "Generate CrystalMaker CIF": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nOut_CIF_crystalmaker(file.cif)" } } } } } }, "TOPAS_v7_Menus": { "nestedItems": { "Help": { "nestedItems": { "Technical Reference+": { "command": "commands.open", "disableTooltip": true, "args": "${env:TOPAS_DIR}\\Technical_Reference.pdf", "icon": "info" }, "TOPAS wiki+": { "command": "commands.openExternal", "disableTooltip": true, "icon": "globe", "args": "https://topas.awh.durham.ac.uk/doku.php?" }, "TOPAS forum+": { "command": "commands.openExternal", "disableTooltip": true, "icon": "globe", "args": "https://topas.awh.durham.ac.uk/doku.php?" }, "Files read by TOPAS-Academic": { "nestedItems": { "Standard macros - topas.inc": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\topas.inc" }, "Space group file": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\sgcom5.txt" }, "Atomic Weights and Isotopic Compositions": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\isotopes.txt" }, "MaxMem.TXT": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\MaxMem.TXT" }, "MaxNumThreads.TXT": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\MaxNumThreads.TXT" }, "Neutron scattering lengths": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\neutscat.txt" }, "OpenGL atom colors": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\atom_colors.def" }, "OpenGL atom radii": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\atom_radius.def" }, "OpenGL No Polygons": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\no_polyhedra.def" } } } } }, "Examples": { "nestedItems": { "3d": { "nestedItems": { "a_to_g_surface_05d.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\3d\\a_to_g_surface_05d.inp" } } }, "1000s-of-patterns": { "nestedItems": { "fit.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\1000s-of-patterns\\fit.inp" } } }, "Absorption-Edge": { "nestedItems": { "Al2o3-pam.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\absorption-edge\\al2o3-pam.inp" }, "Ni-LaB6.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\absorption-edge\\ni-lab6.inp" }, "Rutile-Anatase-Ni.INP": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\absorption-edge\\rutile-anatase-Ni.INP" }, "Rutile-Anatase.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\absorption-edge\\rutile-anatase.inp" }, "Spinel-pam.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\absorption-edge\\spinel-pam.inp" } } }, "ADPs": { "nestedItems": { "ae1-adps.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\single-crystal\\ae1-adps.inp" }, "ae14-adps.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\single-crystal\\ae14-adps.inp" } } }, "Anistropic Peak Broadening": { "nestedItems": { "ceo2hkl.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\ceo2hkl.inp" }, "clay.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\clay.inp" } } }, "Capillary 2": { "nestedItems": { "lab6-d8.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\Capillary\\lab6-d8.inp" }, "lab6-stoe.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\Capillary\\lab6-stoe.inp" } } }, "Charge-Flipping Powder": { "nestedItems": { "cf-alvo4-pawley.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf\\cf-alvo4-pawley.inp" }, "cf-alvo4.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf\\cf-alvo4.inp" }, "alvo4a.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf\\alvo4a.inp" }, "cf-cime-pawley.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf\\cf-cime-pawley.inp" }, "cf-cime.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf\\cf-cime.inp" }, "cime.inp 2": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf\\cime.inp" }, "cf-cime-histo.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf\\cf-cime-histo.inp" }, "cf-cime-poor.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf\\cf-cime-poor.inp" }, "cf-cime-poor-histo.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf\\cf-cime-poor-histo.inp" }, "cf-sucrose-pawley.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf\\cf-sucrose-pawley.inp" }, "cf-sucrose.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf\\cf-sucrose.inp" } } }, "Charge-Flipping Protein": { "nestedItems": { "1A7Y-P1": { "nestedItems": { "cf-1A7Y-P1.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf-protein\\1A7Y-P1\\Solve.inp" } } }, "1AHO-P212121": { "nestedItems": { "cf-1AHO-P212121.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf-protein\\1AHO-P212121\\Solve.inp" } } }, "1B0Y-P212121": { "nestedItems": { "cf-1B0Y-P212121.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf-protein\\1B0Y-P212121\\Solve.inp" } } }, "1BYZ-P1": { "nestedItems": { "cf-1BYZ-P1.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf-protein\\1BYZ-P1\\Solve.inp" } } }, "1C75-P212121": { "nestedItems": { "cf-1C75-P212121.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf-protein\\1C75-P212121\\Solve.inp" } } }, "1CKU-P212121": { "nestedItems": { "cf-1CKU-P212121.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf-protein\\1CKU-P212121\\Solve.inp" } } }, "1CTJ-R3R": { "nestedItems": { "cf-1CTJ-R3R.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf-protein\\1CTJ-R3R\\Solve.inp" } } }, "1HHZ-P3221": { "nestedItems": { "cf-1HHZ-P3221.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf-protein\\1HHZ-P3221\\Solve.inp" } } }, "1SWZ-P3221": { "nestedItems": { "cf-1SWZ-P3221.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf-protein\\1SWZ-P3221\\Solve.inp" } } }, "2ERL-C2": { "nestedItems": { "cf-2ERL-C2.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf-protein\\2ERL-C2\\Solve.inp" } } }, "2KNT-P21": { "nestedItems": { "cf-2KNT-P21.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf-protein\\2KNT-P21\\Solve.inp" } } }, "2PVB-P212121": { "nestedItems": { "cf-2PVB-P212121.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf-protein\\2PVB-P212121\\Solve.inp" } } }, "2WFI-P212121": { "nestedItems": { "cf-2WFI-P212121.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf-protein\\2WFI-P212121\\Solve.inp" } } }, "4LZT-P1": { "nestedItems": { "cf-4LZT-P1.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf-protein\\4LZT-P1\\Solve.inp" } } }, "5DA6-R32": { "nestedItems": { "cf-5DA6-R32.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf-protein\\5DA6-R32\\Solve.inp" } } }, "6Y84-C121": { "nestedItems": { "cf-6Y84-C121.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf-protein\\6Y84-C121\\Solve.inp" } } } } }, "Charge-Flipping Single Crystal": { "nestedItems": { "cf-1a7y.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf\\cf-1a7y.inp" }, "cf-1a7y-gabor.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf\\cf-1a7y-gabor.inp" }, "cf-1a7y-omit.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf\\cf-1a7y-omit.inp" }, "cf-1a7y-no-tangent.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf\\cf-1a7y-no-tangent.inp" }, "cf-ae5.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf\\cf-ae5.inp" }, "cf-ae5-poor.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf\\cf-ae5-poor.inp" }, "cf-ae9-poor.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf\\cf-ae9-poor.inp" }, "cf-ae9.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf\\cf-ae9.inp" }, "cf-ae14.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf\\cf-ae14.inp" }, "cf-gebaa.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf\\cf-gebaa.inp" }, "cf-pn-02.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf\\cf-pn-02.inp" }, "cf-ylidm.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\cf\\cf-ylidm.inp" } } }, "Deconvolution": { "nestedItems": { "pbso4-decon.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\Deconvolution\\pbso4-decon.inp" }, "sim-decon.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\Deconvolution\\sim-decon.inp" } } }, "Energy Dispersive": { "nestedItems": { "ed_si_pawley.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\ed_si_pawley.inp" }, "ed_si_str.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\ed_si_str.inp" } } }, "Fourier Maps": { "nestedItems": { "fourier-map-ae14.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\fourier-map-ae14.inp" }, "fourier-map-cime.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\fourier-map-cime.inp" } } }, "Fourier Transform Convolution": { "nestedItems": { "alvo4a.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\ft\\alvo4a.inp" }, "create-voigt.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\ft\\create-voigt.inp" }, "gaussian.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\ft\\gaussian.inp" }, "lorentzian.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\ft\\lorentzian.inp" }, "voigt.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\ft\\voigt.inp" } } }, "Function Approximation - yobs_eqn": { "nestedItems": { "Gaussian_With_Hats.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\function-approximation\\Gaussian_With_Hats.inp" }, "Gaussian_With_Poly.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\function-approximation\\Gaussian_With_Poly.inp" }, "PVII_With_2PVs.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\function-approximation\\PVII_With_2PVs.inp" }, "Xa_Exp_bX_With_Exp_Convolutions.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\function-approximation\\Xa_Exp_bX_With_Exp_Convolutions.inp" } } }, "Functions": { "nestedItems": { "alvo4-fn.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\functions\\alvo4-fn.inp" }, "alvo4-normal.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\functions\\alvo4-normal.inp" } } }, "Indexing": { "nestedItems": { "cime.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\indexing\\cime.inp" }, "ex1.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\indexing\\ex1.inp" }, "ex2.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\indexing\\ex2.inp" }, "ex3.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\indexing\\ex3.inp" }, "ex4.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\indexing\\ex4.inp" }, "ex5.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\indexing\\ex5.inp" }, "ex6.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\indexing\\ex6.inp" }, "ex7.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\indexing\\ex7.inp" }, "ex8.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\indexing\\ex8.inp" }, "ex9.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\indexing\\ex9.inp" }, "ex10.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\indexing\\ex10.inp" }, "ex11.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\indexing\\ex11.inp" }, "ex12.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\indexing\\ex12.inp" }, "ex13.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\indexing\\ex13.inp" }, "ex14.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\indexing\\ex14.inp" }, "template.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\indexing\\template.inp" } } }, "Indexing-LP-Search": { "nestedItems": { "lpder1.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\lp-search\\lpder1.inp" }, "lp-search-pbso4.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\lp-search\\lp-search-pbso4.inp" } } }, "Laue refinement": { "nestedItems": { "laue.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\laue\\laue.inp" } } }, "Linear-PSD 2": { "nestedItems": { "lpsd-simulated.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\Linear-PSD\\lpsd-simulated.inp" } } }, "Magnetic refinement": { "nestedItems": { "mag.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\mag\\mag.inp" }, "mag-2.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\mag\\mag-2.inp" }, "mag-only.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\mag\\mag-only.inp" }, "maglamno3_magnetic.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\mag\\maglamno3_magnetic.inp" }, "occ-merge.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\mag\\occ-merge.inp" }, "John Evans": { "nestedItems": { "jsoe_fit_cc2c_top1ortho_01.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\mag\\JohnEvans\\jsoe_fit_cc2c_top1ortho_01.inp" }, "jsoe_fit_cc2c_tofullprofmono_01.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\mag\\JohnEvans\\jsoe_fit_cc2c_tofullprofmono_01.inp" }, "jsoe_fit_p1_tofullproftric_01.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\mag\\JohnEvans\\jsoe_fit_p1_tofullproftric_01.inp" } } }, "Al2": { "nestedItems": { "fe3c51694prm-magn_monoklin.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\mag\\al2\\fe3c51694prm-magn_monoklin.inp" }, "fe3c51694prm-magn_orth.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\mag\\al2\\fe3c51694prm-magn_orth.inp" }, "fe3c51694prm-magn_triklin.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\mag\\al2\\fe3c51694prm-magn_triklin.inp" } } } } }, "Miscellaneous": { "nestedItems": { "cylcorr.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\cylcorr.inp" }, "chi2-ceo2.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\chi2-ceo2.inp" }, "divergence-sample-length.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\divergence-sample-length.inp" }, "out-1.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\out-1.inp" }, "occ-constrain.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\occ-constrain.inp" }, "md-test.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\March Dollase test\\md-test.inp" }, "peak_buffer_step_1.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\peak_buffer_step_1.inp" }, "quarz2_fpa.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\quarz2_fpa.inp" }, "bkg-straight-line.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\bkg-straight-line.inp" }, "hash_prm.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\hash_prm.inp" }, "out_prm_vals.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\out_prm_vals.inp" }, "remove-phase.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\remove-phase.inp" }, "robust.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\robust.inp" }, "scale_phase_X.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\scale_phase_x.inp" }, "3D Surface plot example": { "nestedItems": { "a_to_g_surface_05d.inp 2": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\3d\\a_to_g_surface_05d.inp" } } }, "Accurate Voigt": { "nestedItems": { "create.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\voigt-approx\\create.inp" }, "fit-more.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\voigt-approx\\fit-more.inp" }, "fit-obj.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\voigt-approx\\fit-obj.inp" }, "fit-pv.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\voigt-approx\\fit-pv.inp" } } }, "A complex example - Simon Parsons": { "nestedItems": { "serine_I_evans_N_ta_bang_rot.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\sp\\serine_I_evans_N_ta_bang_rot.inp" }, "serine_I_evans_N_ta_bang_rot-z.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\sp\\serine_I_evans_N_ta_bang_rot-z.inp" } } }, "Large input file - Simon Parsons": { "nestedItems": { "cif2ta.inp Alanine": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\sp2\\alanine\\cif2ta.inp" }, "cif2ta.inp Cholestane": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\sp2\\cholestane\\cif2ta.inp" } } }, "Parametric refinement - John Evans": { "nestedItems": { "d8_02999_35_annotate_04.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\je-para\\d8_02999_35_annotate_04.inp" } } }, "Preferred orientation": { "nestedItems": { "cr2o3.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\cr2o3.inp" } } }, "Preferred orientation constraints across for loops": { "nestedItems": { "po-constrained-create.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\po-constrained\\po-constrained-create.inp" }, "po-for.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\po-constrained\\po-for.inp" }, "posh-constrained-create.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\po-constrained\\posh-constrained-create.inp" }, "posh-for.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\po-constrained\\posh-for.inp" } } }, "Using approximate_A": { "nestedItems": { "ae1-approx-a.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\single-crystal\\ae1-approx-a.inp" } } } } }, "Neutron TOF": { "nestedItems": { "tof_balzar_br1.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\tof\\tof_balzar_br1.inp" }, "tof_balzar_sh1.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\tof\\tof_balzar_sh1.inp" }, "tof_bank2_1.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\tof\\tof_bank2_1.inp" }, "tof_bank2_2.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\tof\\tof_bank2_2.inp" } } }, "Pair Distribution Function": { "nestedItems": { "Generate PDF": { "nestedItems": { "Fullerene": { "nestedItems": { "decon.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\pdf-generate\\Fullerene\\decon.inp" } } }, "LiFePO4": { "nestedItems": { "decon.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\pdf-generate\\LiFePO4\\decon.inp" } } }, "Silicon": { "nestedItems": { "decon.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\pdf-generate\\Silicon\\decon.inp" } } }, "Tungsten": { "nestedItems": { "decon.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\pdf-generate\\Tungsten\\decon.inp" } } } } }, "Occupancy Merge - PbSO4": { "nestedItems": { "create.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\pdf\\occ-merge-pbso4\\create.inp" }, "occ-merge.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\pdf\\occ-merge-pbso4\\occ-merge.inp" }, "occ-merge-test.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\pdf\\occ-merge-pbso4\\occ-merge-test.inp" } } }, "Refinement": { "nestedItems": { "beq-2-create.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\pdf\\beq-2-create.inp" }, "beq-2.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\pdf\\beq-2.inp" }, "beq-3-create.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\pdf\\beq-3-create.inp" }, "beq-3.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\pdf\\beq-3.inp" }, "pdf-1.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\pdf\\pdf-1.inp" }, "pdf-2.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\pdf\\pdf-2.inp" } } }, "Structure solution - AlVO4": { "nestedItems": { "structure-solution-create.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\pdf\\alvo4\\structure-solution-create.inp" }, "structure-solution.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\pdf\\alvo4\\structure-solution.inp" }, "rigid.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\pdf\\alvo4\\rigid.inp" } } } } }, "Peak Fitting": { "nestedItems": { "negx.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\negx.inp" }, "pvs.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\pvs.inp" }, "spv.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\spv.inp" }, "spvii.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\spvii.inp" }, "xois.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\xois.inp" } } }, "Peak Intensity Extraction": { "nestedItems": { "pawley1.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\peak-intensity-extraction\\pawley1.inp" }, "cr2o3hkl.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\peak-intensity-extraction\\cr2o3hkl.inp" }, "lebail1.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\peak-intensity-extraction\\lebail1.inp" }, "zhu3lebail.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\peak-intensity-extraction\\zhu3lebail.inp" } } }, "Penalties-restraints": { "nestedItems": { "rosenbrock-10.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\penalties-restraints\\rosenbrock-10.inp" }, "rosenbrock-10-restraint.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\penalties-restraints\\rosenbrock-10-restraint.inp" }, "hock.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\penalties-restraints\\hock.inp" }, "rastrigin.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\penalties-restraints\\rastrigin.inp" }, "onlypena.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\penalties-restraints\\onlypena.inp" }, "benzene.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\benzene.inp" }, "benzene_ai1.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\benzene_ai1.inp" }, "benzene_ai2.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\benzene_ai2.inp" }, "benzene_ai3.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\benzene_ai3.inp" }, "sites_geometry_1.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\sites_geometry_1.inp" }, "sites_geometry_2.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\sites_geometry_2.inp" } } }, "Quantitative": { "nestedItems": { "amor.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\amor.inp" }, "k-factor.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\k-factor\\k-factor.inp" }, "quant-1.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\quant\\quant-1.inp" }, "quant-2.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\quant\\quant-2.inp" }, "quant-3.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\quant\\quant-3.inp" }, "quant-4.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\quant\\quant-4.inp" }, "quant-5.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\quant\\quant-5.inp" }, "quant-6.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\quant\\quant-6.inp" }, "quant-7-create.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\quant\\quant-7-create.inp" }, "quant-7.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\quant\\quant-7.inp" }, "quant-8.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\quant\\quant-8.inp" }, "zro2-restraint-wt.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\quant\\zro2-restraint-wt.inp" }, "zro2-restraint-xrf-zr.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\quant\\zro2-restraint-xrf-zr.inp" } } }, "Refining f0, f1, f11": { "nestedItems": { "tof.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\f0-f1-f11\\tof.inp" }, "xray-powder.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\f0-f1-f11\\xray-powder.inp" } } }, "Rietveld refinement": { "nestedItems": { "al2o3a.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\al2o3a.inp" }, "alvo4a.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\alvo4a.inp" }, "alvo4_tch.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\alvo4_tch.inp" }, "bauxite.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\bauxite.inp" }, "brucite.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\brucite.inp" }, "ceo2.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\ceo2.inp" }, "ceo2b.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\ceo2b.inp" }, "cpd-4.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\cpd-4.inp" }, "cr2o3_out_F2.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\cr2o3_out_F2.inp" }, "lab61.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\lab61.inp" }, "li025.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\li025.inp" }, "li250.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\li250.inp" }, "many.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\many.inp" }, "pbso4a.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\pbso4a.inp" }, "quartz.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\quartz.inp" }, "titanate.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\titanate.inp" }, "var_div_y2o3.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\var_div_y2o3.inp" }, "y2o3a.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\y2o3a.inp" }, "zhu3a.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\zhu3a.inp" }, "zro2.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\zro2.inp" } } }, "Rigid-bodies": { "nestedItems": { "adn_glass-84k_vct#2_p1a1_ref.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\rigid-errors\\adn_glass-84k_vct#2_p1a1_ref.inp" }, "Aniline_I_8kbar_n.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\rigid-errors\\Aniline_I_8kbar_n.inp" }, "Aniline_I_100K_x.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\rigid-errors\\Aniline_I_100K_x.inp" }, "rigidb.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\rigid\\rigidb.inp" }, "rigida-1.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\rigid\\rigida-1.inp" }, "rigida-2.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\rigid\\rigida-2.inp" }, "rigida-3.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\rigid\\rigida-3.inp" } } }, "Single crystal refinement": { "nestedItems": { "ae1-approx-a.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\single-crystal\\ae1-approx-a.inp" }, "ae14-approx-a.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\single-crystal\\ae14-approx-a.inp" }, "gebaa.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\single-crystal\\gebaa.inp" }, "ylidma.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\single-crystal\\ylidma.inp" }, "ae1-adps.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\single-crystal\\ae1-adps.inp" }, "ae1-auto.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\single-crystal\\ae1-auto.inp" }, "ae1-manual.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\single-crystal\\ae1-manual.inp" }, "ae5-auto.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\single-crystal\\ae5-auto.inp" }, "ae14-adps.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\single-crystal\\ae14-adps.inp" }, "pn_02_2.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\single-crystal\\pn_02_2.inp" } } }, "Stacking faults": { "nestedItems": { "debye-old.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\stacking-faults\\debye-old.inp" }, "debye-new.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\stacking-faults\\debye-new.inp" }, "kaolinite.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\stacking-faults\\kaolinite.inp" }, "generate_stack_sequences": { "nestedItems": { "fit-1.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\stacking-faults\\fit-1.inp" }, "fit-2.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\stacking-faults\\fit-2.inp" }, "fit-3.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\stacking-faults\\fit-3.inp" } } }, "Rietveld-Generate": { "nestedItems": { "Create-Sequences.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\stacking-faults\\Rietveld-Generate\\Create-Sequences.inp" }, "Rietveld-Generate.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\stacking-faults\\Rietveld-Generate\\Rietveld-Generate.inp" }, "Fit-to-Rietveld-Generated.INP": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\stacking-faults\\Rietveld-Generate\\Fit-to-Rietveld-Generated.INP" } } } } }, "Structure solution": { "nestedItems": { "ae1-auto.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\single-crystal\\ae1-auto.inp" }, "ae1-manual.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\single-crystal\\ae1-manual.inp" }, "ae5-auto.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\single-crystal\\ae5-auto.inp" }, "alvo4-decompose.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\alvo4-decompose.inp" }, "alvo4-grs-auto.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\alvo4-grs-auto.inp" }, "alvo4-rigid.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\alvo4-rigid.inp" }, "cime-decompose.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\cime-decompose.inp" }, "cime-z-auto.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\cime-z-auto.inp" }, "cime_pawley.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\cime_pawley.inp" }, "occ-merge.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\occ-merge.inp" }, "occ-merge-test.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\occ-merge-test.inp" } } }, "Tube Tails": { "nestedItems": { "tube-tails.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\tube-tails.inp" } } }, "Unequal x-axis steps": { "nestedItems": { "xy.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\xy.inp" } } }, "user_y": { "nestedItems": { "user_y.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\user_y\\user_y.inp" }, "user_y_convolution.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\user_y\\user_y_convolution.inp" } } }, "User defined convolutions": { "nestedItems": { "au111.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\au111.inp" }, "udefa.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\udefa.inp" } } }, "WPPM": { "nestedItems": { "compare-1.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\wppm\\compare-1.inp" }, "cube-ln-normal-1.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\wppm\\cube-ln-normal-1.inp" }, "gamma.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\wppm\\gamma.inp" }, "gamma-fit-obj.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\wppm\\gamma-fit-obj.inp" }, "s-sphere-1.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\wppm\\s-sphere-1.inp" }, "s-sphere-2.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\wppm\\s-sphere-2.inp" }, "sphere-fit-obj.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\wppm\\sphere-fit-obj.inp" }, "sphere-gamma-compare-1.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\wppm\\sphere-gamma-compare-1.inp" }, "sphere-gamma-compare-2.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\wppm\\sphere-gamma-compare-2.inp" }, "sphere-gamma-compare-3.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\wppm\\sphere-gamma-compare-3.inp" }, "super-lorentzian.inp": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\test_examples\\wppm\\super-lorentzian.inp" } } } } }, "Top level": { "nestedItems": { "r_wp": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nr_wp 0" } }, "GOF details": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nr_wp 0 r_exp 0 r_p 0 r_wp_dash 0 r_p_dash 0 r_exp_dash 0 weighted_Durbin_Watson 0 gof 0" } }, "approximate_A": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\napproximate_A" } }, "...A_matrix_memory_allowed_in_Mbytes": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nA_matrix_memory_allowed_in_Mbytes 1000" } }, "...A_matrix_elements_tollerance": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nA_matrix_elements_tollerance 0.001 ' Dont use if unsure" } }, "...A_matrix_report_on": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nA_matrix_report_on" } }, "bootstrap_errors": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nbootstrap_errors 200" } }, "...fraction_of_yobs_to_resample": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tfraction_of_yobs_to_resample 0.37" } }, "...determine_values_from_samples": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tdetermine_values_from_samples" } }, "...resample_from_current_ycalc": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tresample_from_current_ycalc" } }, "chi2_convergence_criteria": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nchi2_convergence_criteria 0.001" } }, "conserve_memory": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nconserve_memory" } }, "continue_after_convergence": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\ncontinue_after_convergence" } }, "do_errors": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\ndo_errors" } }, "iters": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\niters 100000" } }, "no_LIMIT_warnings": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nno_LIMIT_warnings" } }, "num_runs": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nnum_runs 10" } }, "Output": { "nestedItems": { "out_refinement_stats": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nout_refinement_stats" } }, "out_rwp": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nout_rwp _rwp.xdd" } }, "out_chi2": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nout_chi2 _chi2.xdd" } }, "Output parameter values to file": { "nestedItems": { "out_prm_vals_per_iteration": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nout_prm_vals_per_iteration $file" } }, "...out_prm_vals_filter": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tout_prm_vals_filter $filter" } }, "...out_prm_vals_dependents_filter": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tout_prm_vals_dependents_filter $filter" } }, "out_prm_vals_on_convergence": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n" } } } } } }, "process_times": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nprocess_times" } }, "randomize_on_errors": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nrandomize_on_errors" } }, "seed": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nseed" } }, "seed #": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nseed #" } }, "system_after_save_OUT": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nsystem_after_save_OUT {\n\n}" } }, "system_before_save_OUT": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nsystem_before_save_OUT {\n\n}" } }, "use_LU_for_errors": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nuse_LU_for_errors" } }, "verbose": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nverbose 1 ' -1 0 1" } } } }, "Scan file level": { "nestedItems": { "GOF details": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tr_wp 0 r_exp 0 r_p 0 r_wp_dash 0 r_p_dash 0 r_exp_dash 0 weighted_Durbin_Watson 0 gof 0" } }, "Chubychev": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tbkg @ 0 0 0 ' add/remove coefficients as required" } }, "1 / X": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tOne_on_X(@, 1000)" } }, "Instrument / Sample": { "nestedItems": { "Diffractometer radius": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tRadius(200.5)" } }, "Tube_Tails": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tTube_Tails(, 0.04, @, -1, @, 1, @, 0.005)" } }, "Linear Position Sensitive Detector": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tlpsd_th2_angular_range_degrees #\n\t\tlpsd_equitorial_divergence_degrees #\n\t\tlpsd_equitorial_sample_length_mm #" } }, "Axial divergence": { "nestedItems": { "Full_Axial_Model": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tFull_Axial_Model(12, 15, 12, 2.3, @ 8)" } }, "Finger_et_al": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tFinger_et_al(@ 5, @ 10)" } }, "Simple_Axial_Model": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tSimple_Axial_Model(@, 12)" } } } }, "Capillary sample": { "nestedItems": { "cylindrical_sample_diameter_mm": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tcylindrical_sample_diameter_mm #" } }, "...cylindrical_sample_u_cm_inv": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tcylindrical_sample_u_cm_inv #" } }, "...capillary_divergent_beam": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tcapillary_divergent_beam" } }, "...capillary_parallel_beam": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tcapillary_parallel_beam" } } } }, "Instrument, flat sample, point detector": { "nestedItems": { "Slit_Width": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tSlit_Width(.1)" } }, "Equitorial divergence": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tDivergence(1)" } }, "Variable divergence": { "nestedItems": { "Variable_Divergence_Shape": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tVariable_Divergence_Shape(@, 12)" } }, "Apply intensity correction": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tVariable_Divergence_Intensity" } } } } } } } }, "Corrections": { "nestedItems": { "Zero_Error": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tZero_Error(@, 0)" } }, "Specimen_Displacement (mm)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tSpecimen_Displacement(@, 0)" } }, "Specimen_Tilt": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tSpecimen_Tilt(@, 0)" } }, "Cylindrical_2Th_Correction": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tCylindrical_2Th_Correction(@, 1)" } }, "Cylindrical_I_Correction": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tCylindrical_I_Correction(@, 1)" } }, "Lorentz-Polarisation": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tLP_Factor(17)" } }, "Surface_Roughness_Pitschke_et_al": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tSurface_Roughness_Pitschke_et_al(@, 0,, 0)" } }, "Surface_Roughness_Suortti": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tSurface_Roughness_Suortti(, 0, @, 0)" } }, "Absorption (1/cm)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tAbsorption(@, 100)" } }, "Absorption_With_Sample_Thickness_mm_Shape": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tAbsorption_With_Sample_Thickness_mm_Shape(@, 100, @, 10)" } }, "Absorption_With_Sample_Thickness_mm_Shape_Intensity": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tAbsorption_With_Sample_Thickness_mm_Shape_Intensity(@, 100, @, 10)" } } } }, "Mixture details": { "nestedItems": { "Mixture Mass Absorption Coeff.": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tmixture_MAC 0" } }, "Mixture Density (g/cm^3)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tmixture_density_g_on_cm3 0" } }, "Mixture Linear Absorption Coeff. (1/cm)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tMixture_LAC_1_on_cm(0)" } } } }, "Miscellaneous": { "nestedItems": { "start_X": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tstart_X #" } }, "finish_X": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tfinish_X #" } }, "extra_X_left": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\textra_X_left .5 ' x-axis extension for hkl generation" } }, "extra_X_right": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\textra_X_right .5 ' x-axis extension for hkl generation" } }, "exclude region...": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\texclude # #" } }, "neutron_data": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tneutron_data" } }, "Lorentz_Factor CW Neutron": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tLorentz_Factor" } }, "x_calculation_step": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tx_calculation_step 0.01" } }, "rebin_with_dx_of": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\trebin_with_dx_of 0.01" } }, "convolution_step": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tconvolution_step 2" } }, "Savitzky-Golay smoothing": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tsmooth 2 ' number of data points in smoothing function = 2 n + 1" } }, "yobs_to_xo_posn_yobs": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tyobs_to_xo_posn_yobs = Get(x_calculation_step);" } }, "weight_percent_amorphous": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tweight_percent_amorphous 0" } }, "fit_obj...": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tfit_obj = #; min_X # max_X #" } } } }, "Output": { "nestedItems": { "Out_X_Yobs": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tOut_X_Yobs(_X_Yobs.xy)" } }, "Out_X_Ycalc": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tOut_X_Ycalc(_Out_X_Ycalc.xy)" } }, "Out_X_Difference": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tOut_X_Difference(_X_Difference.xy)" } }, "Out_Yobs_Ycalc_and_Difference": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tOut_Yobs_Ycalc_and_Difference(_Yobs_Ycalc_and_Difference.txt)" } } } }, "File type options": { "nestedItems": { "gsas_format": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tgsas_format" } }, "xye_format": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\txye_format" } }, "fullprof_format": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tfullprof_format" } }, "xye_format when ext not XYE": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\txye_format" } } } } } }, "Phase level - Structure": { "nestedItems": { "str...": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tstr" } }, "space_group": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tspace_group $" } }, "phase_name": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tphase_name $" } }, "scale": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tscale @ 0.0001" } }, "r_bragg": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tr_bragg 0" } }, "CS_L": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tCS_L(@, 300)" } }, "CS_G": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tCS_G(@, 300)" } }, "Strain_L": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tStrain_L(@, .05)" } }, "Strain_G": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tStrain_G(@, .05)" } }, "view_structure": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tview_structure" } }, "Peak type": { "nestedItems": { "PV_Peak_Type": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tPV_Peak_Type(@, 0.02,@, 0.02,@, 0.02,@, 0.02,@, 0.02,@, 0.02)" } }, "TCHZ_Peak_Type": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tTCHZ_Peak_Type(@, 0.01,@, 0.01,@, 0.01,, 0,@, 0.01,, 0)" } }, "PVII_Peak_Type": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tPVII_Peak_Type(@, 0.02,@, 0.02,@, 0.02,@, 0.02,@, 0.02,@, 0.02)" } } } }, "Lattice parameters": { "nestedItems": { "Cubic": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tCubic(@ #)" } }, "Tetragonal": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tTetragonal(@ #, @ #)" } }, "Hexagonal": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tHexagonal(@ #, @ #)" } }, "Rhombohedral": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tRhombohedral(@ #, @ #)" } }, "Orthorhombic": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\ta @ #\n\t\tb @ #\n\t\tc @ #" } }, "Monoclinic": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\ta @ #\n\t\tb @ #\n\t\tc @ #\n\t\tbe @ #" } }, "Triclinic": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\ta @ #\n\t\tb @ #\n\t\tc @ #\n\t\tal @ #\n\t\tbe @ #\n\t\tga @ #" } } } }, "Sites...": { "nestedItems": { "site with beq": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tsite $site x # y # z # occ $atom # beq #" } }, "site with adps": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tsite $site x # y # z # occ $atom # adps" } }, "num_posns": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": " num_posns 0" } }, "rand_xyz": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": " rand_xyz 1" } } } }, "Preferred orientation": { "nestedItems": { "PO-March Dollase - 1 Dir": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tPreferred_Orientation(@, 1,, #h #k #l)" } }, "PO-March Dollase - 2 Dirs": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tPO_Two_Directions(@, 1,, 1 1 1,@, 1,, ,@, 0.5)" } }, "PO_Spherical_Harmonics": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tPO_Spherical_Harmonics(sh, 8)" } } } }, "Crystal details": { "nestedItems": { "MVW": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tMVW(0, 0, 0)" } }, "Mass Absorption Coeff.": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tphase_MAC 0" } }, "Linear Absorption Coeff. (1/cm)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tPhase_LAC_1_on_cm(0)" } }, "Density (g/cm^3)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tPhase_Density_g_on_cm3(0)" } } } }, "Quantitative": { "nestedItems": { "Wt% of spike": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tspiked_phase_measured_weight_percent 0" } }, "Wt% in spiked corrected": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tcorrected_weight_percent 0" } }, "Apply_Brindley_Spherical_R_PD": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tApply_Brindley_Spherical_R_PD( 1e-05, 0.4) ' radius of sphere (cm) and packing_density" } } } }, "Rigid bodies": { "nestedItems": { "rigid...": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\trigid" } }, "Z-matrix": { "nestedItems": { "z_matrix 1st": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\tz_matrix $site1" } }, "z_matrix 2nd": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\tz_matrix $site2 $site1 #distance" } }, "z_matrix 3rd": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\tz_matrix $site3 $site2 #distance $site3 #angle" } }, "z_matrix >3rd": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\tz_matrix $site $site #distance $site #angle $site #angle" } } } }, "point_for_site": { "nestedItems": { "point_for_site - Cartezian...": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\tpoint_for_site $site ux # uy # uz #" } }, "point_for_site - Fractional...": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\tpoint_for_site $site ua # ub # uc #" } } } }, "Translate / Rotate - Cartezian": { "nestedItems": { "rotate about x-axis...": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\trotate @ 1 qx 1" } }, "rotate about y-axis...": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\trotate @ 1 qy 1" } }, "rotate about z-axis...": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\trotate @ 1 qz 1" } }, "translate...": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\ttranslate tx @ # ty @ # tz @ #" } }, "operate_on_points": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\t\toperate_on_points $sites" } } } }, "Translate / Rotate - Fractional": { "nestedItems": { "rotate about a...": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\trotate @ 1 qa 1" } }, "rotate about b...": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\trotate @ 1 qb 1" } }, "rotate about c...": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\trotate @ 1 qc 1" } }, "translate...": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\ttranslate ta @ # tb @ # tc @ #" } }, "operate_on_points": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\t\toperate_on_points $sites" } } } } } }, "Output": { "nestedItems": { "append_bond_lengths": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tappend_bond_lengths" } }, "....consider_lattice_parameters": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\tconsider_lattice_parameters" } }, "append_cartesian": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tappend_cartesian" } }, "append_fractional": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tappend_fractional" } }, "....in_str_format": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\tin_str_format" } }, "Generate CIF output": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tOut_CIF_STR(.cif)" } }, "Generate CIF output - Diamond": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tOut_CIF_Diamond(_Diamond.cif)" } }, "Generate CIF output - Diamond ADPs": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tOut_CIF_ADPs_Diamond(_Diamond.cif)" } }, "Generate FCF output": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tOut_FCF(.fcf)" } }, "Generate FCF Vesta 1 output": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tOut_FCF(_Vesta_1.fcf)" } }, "Generate FCF Vesta 2 output": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tOut_FCF(_Vesta_2.fcf)" } }, "Generate FCF_Vesta output": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tFCF_Vesta(_Vesta.fcf)" } }, "Out_F2_Details": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tOut_F2_Details(_f2.txt)" } }, "Out_A01_A11_B01_B11": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tOut_A01_A11_B01_B11(_a01_a11_b01_b11.txt)" } }, "Create_2Th_Ip_file": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tCreate_2Th_Ip_file(_2Th_Ip.txt)" } }, "Create_d_Ip_file": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tCreate_d_Ip_file(_d_Ip.txt)" } }, "Create_2Th_IScaled_file": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tCreate_2Th_IScaled_file(_2Th_IScaled.txt)" } }, "Create_d_IScaled_file": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tCreate_d_IScaled_file(_d_IScaled.txt)" } }, "Create_hklm_d_Th2_Ip_file": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\t\tCreate_hklm_d_Th2_Ip_file(_hklm_d_Th2_Ip.txt)" } }, "Create_hklm_d_Th2_IScaled_file": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\t\tCreate_hklm_d_Th2_Ip_file(_hklm_d_Th2_IScaled.txt)" } } } }, "Fourier Maps": { "nestedItems": { "fourier_map": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tfourier_map 1" } }, "...fourier_map_formula": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\tfourier_map_formula = 2 Fobs - Fcalc;" } }, "...extend_calculated_sphere_to": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\textend_calculated_sphere_to #" } }, "...Atom types to pick": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\tload f_atom_type f_atom_quantity \n\t\t\t{ \n\t\t\t}" } }, "...min_grid_spacing": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\tmin_grid_spacing #" } }, "...correct_for_atomic_scattering_factors": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\tcorrect_for_atomic_scattering_factors 0" } } } }, "Cloud": { "nestedItems": { "cloud": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tcloud $sites" } }, "cloud_population": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\tcloud_population 100" } }, "cloud_save": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\tcloud_save $file" } }, "cloud_save_xyzs": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\tcloud_save_xyzs $file" } }, "cloud_load_xyzs": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\tcloud_load_xyzs $file" } }, "...cloud_load_xyzs_omit_rwps": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\t\tcloud_load_xyzs_omit_rwps #" } }, "cloud_formation_omit_rwps": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\tcloud_formation_omit_rwps #" } }, "cloud_try_accept": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\tcloud_try_accept 1" } }, "cloud_gauss_fwhm": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\tcloud_gauss_fwhm 1" } }, "cloud_extract_and_save_xyzs": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\tcloud_extract_and_save_xyzs $file" } }, "...cloud_number_to_extract": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\t\tcloud_number_to_extract #" } }, "...cloud_atomic_separation": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\t\tcloud_atomic_separation #" } } } }, "Phase Penalties": { "nestedItems": { "phase_penalties": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tphase_penalties $sites $name" } }, "...accumulate_phases_and_save_to_file": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\taccumulate_phases_and_save_to_file $file" } }, "......accumulate_phases_when": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\t\taccumulate_phases_when #" } }, "...hkl_Re_Im": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\thkl_Re_Im # # # # #" } } } }, "peak_buffer_step": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tpeak_buffer_step = 250 Peak_Calculation_Step; report_on" } } } }, "Phase level - hkl_Is": { "nestedItems": { "hkl_Is...": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\thkl_Is" } }, "phase_name": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tphase_name $" } }, "scale": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tscale @ 0.0001" } }, "r_bragg": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tr_bragg 0" } }, "CS_L": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tCS_L(@, 300)" } }, "CS_G": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tCS_G(@, 300)" } }, "Strain_L": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tStrain_L(@, .05)" } }, "Strain_G": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tStrain_G(@, .05)" } }, "Le Bail refinement": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\t\tlebail 1" } }, "I_parameter_names_have_hkl": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tI_parameter_names_have_hkl" } }, "Cell Volume": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tcell_volume 0" } }, "Lattice parameters": { "nestedItems": { "Cubic": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tCubic(@ #)" } }, "Tetragonal": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tTetragonal(@ #, @ #)" } }, "Hexagonal": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tHexagonal(@ #, @ #)" } }, "Rhombohedral": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tRhombohedral(@ #, @ #)" } }, "Orthorhombic": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\ta @ #\n\t\tb @ #\n\t\tc @ #" } }, "Monoclinic": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\ta @ #\n\t\tb @ #\n\t\tc @ #\n\t\tbe @ #" } }, "Triclinic": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\ta @ #\n\t\tb @ #\n\t\tc @ #\n\t\tal @ #\n\t\tbe @ #\n\t\tga @ #" } } } }, "Peak type": { "nestedItems": { "PV_Peak_Type": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tPV_Peak_Type(@, 0.02,@, 0.02,@, 0.02,@, 0.02,@, 0.02,@, 0.02)" } }, "TCHZ_Peak_Type": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tTCHZ_Peak_Type(@, 0.01,@, 0.01,@, 0.01,, 0,@, 0.01,, 0)" } }, "PVII_Peak_Type": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tPVII_Peak_Type(@, 0.02,@, 0.02,@, 0.02,@, 0.02,@, 0.02,@, 0.02)" } } } }, "Output": { "nestedItems": { "Create_2Th_Ip_file": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tCreate_2Th_Ip_file(_2Th_Ip.txt)" } }, "Create_d_Ip_file": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tCreate_d_Ip_file(_d_Ip.txt)" } }, "Create_2Th_IScaled_file": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tCreate_2Th_IScaled_file(_2Th_IScaled.txt)" } }, "Create_d_IScaled_file": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tCreate_d_IScaled_file(_d_IScaled.txt)" } }, "Create_hklm_d_Th2_Ip_file": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\t\tCreate_hklm_d_Th2_Ip_file(_hklm_d_Th2_Ip.txt)" } }, "Create_hklm_d_Th2_IScaled_file": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\t\t\tCreate_hklm_d_Th2_Ip_file(_hklm_d_Th2_IScaled.txt)" } } } }, "peak_buffer_step": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tpeak_buffer_step = 250 Peak_Calculation_Step; report_on" } }, "space_group": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tspace_group $" } } } }, "Phase level - xo_Is / d_Is": { "nestedItems": { "xo_Is...": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\txo_Is" } }, "...xo # I #...": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\txo # I #" } }, "d_Is...": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\td_Is" } }, "...d # I #...": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\td # I #" } }, "phase_name": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tphase_name $" } }, "scale": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tscale @ 0.0001" } }, "r_bragg": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tr_bragg 0" } }, "CS_L": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tCS_L(@, 300)" } }, "CS_G": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tCS_G(@, 300)" } }, "Strain_L": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tStrain_L(@, .05)" } }, "Strain_G": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tStrain_G(@, .05)" } }, "Peak type": { "nestedItems": { "PV_Peak_Type": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tPV_Peak_Type(@, 0.02,@, 0.02,@, 0.02,@, 0.02,@, 0.02,@, 0.02)" } }, "TCHZ_Peak_Type": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tTCHZ_Peak_Type(@, 0.01,@, 0.01,@, 0.01,, 0,@, 0.01,, 0)" } }, "PVII_Peak_Type": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tPVII_Peak_Type(@, 0.02,@, 0.02,@, 0.02,@, 0.02,@, 0.02,@, 0.02)" } } } }, "Output": { "nestedItems": { "Create_2Th_Ip_file": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tCreate_2Th_Ip_file(_2Th_Ip.txt)" } }, "Create_d_Ip_file": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tCreate_d_Ip_file(_d_Ip.txt)" } }, "Create_2Th_IScaled_file": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tCreate_2Th_IScaled_file(_2Th_IScaled.txt)" } }, "Create_d_IScaled_file": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tCreate_d_IScaled_file(_d_IScaled.txt)" } } } }, "peak_buffer_step": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tpeak_buffer_step = 250 Peak_Calculation_Step; report_on" } } } }, "Structure solution specific": { "nestedItems": { "Top level - Auto_T": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Auto_T(5)" } }, "Scan level - Decompose": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tDecompose(0.005)" } }, "Scan level - Structure_Solution_Weighting": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tStructure_Solution_Weighting" } }, "Structure level - occ_merge...": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tocc_merge $sites occ_merge_radius .6" } }, "Structure level - normalize_FCs": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tnormalize_FCs" } } } }, "TOF specific": { "nestedItems": { "GOF details": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nr_wp 0 r_exp 0 r_p 0 r_wp_dash 0 r_p_dash 0 r_exp_dash 0 weighted_Durbin_Watson 0 gof 0" } }, "Scan level": { "nestedItems": { "neutron_data": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tneutron_data" } }, "x_calculation_step": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tx_calculation_step = Yobs_dx_at(Xo);" } }, "weighting": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tweighting = If(SigmaYobs < 1, 1, 1/SigmaYobs^2);" } }, "TOF_LAM": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tTOF_LAM(0.001)" } }, "TOF_x_axis_calibration": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tTOF_x_axis_calibration(!t0, #, !t1, #, !t2, #)" } }, "TOF_Exponential": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tTOF_Exponential(@, 100, @, 50, 4, t1, +)" } }, "scale_pks = D_spacing^4;": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tscale_pks = D_spacing^4;" } }, "start_X": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tstart_X #" } }, "finish_X": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tfinish_X #" } }, "Chubychev": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tbkg @ 0 0 0 ' add/remove coefficients as required" } }, "1 / X": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tOne_on_X(@, 1000)" } } } }, "Phase level": { "nestedItems": { "TOF_PV": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tTOF_PV(@, 100, @, .5, t1)" } }, "TOF_CS_G": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tTOF_CS_G(@, 300, t1)" } }, "TOF_CS_L": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tTOF_CS_L(@, 300, t1)" } } } } } }, "Single crystal specific": { "nestedItems": { "Range dependent": { "nestedItems": { "dont_merge_equivalent_reflections": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tdont_merge_equivalent_reflections" } }, "dont_merge_Friedel_pairs": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tdont_merge_Friedel_pairs" } }, "ignore_differences_in_Friedel_pairs": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tignore_differences_in_Friedel_pairs" } }, "i_on_error_ratio_tolerance": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\ti_on_error_ratio_tolerance 2" } }, "num_highest_I_values_to_keep": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tnum_highest_I_values_to_keep #" } } } }, "Structure dependent": { "nestedItems": { "Out_Single_Crystal_Details": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tOut_Single_Crystal_Details($file)" } } } } } }, "Indexing": { "nestedItems": { "seed": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "seed" } }, "Wavelength (Å)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "index_lam 1.540596" } }, "Include a zero error": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "index_zero_error" } }, "Max zero error in 2Th": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "index_max_zero_error .1" } }, "Max 2Th error for UNI": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "index_max_th2_error .05" } }, "Max ratio Nc/No": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "index_max_Nc_on_No 5" } }, "index_max_number_of_solutions": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "index_max_number_of_solutions 3000" } }, "Bravais lattices to include": { "nestedItems": { "Cubic_F": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Cubic_F" } }, "Cubic_I": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Cubic_I" } }, "Cubic_P": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Cubic_P" } }, "Trigonal_Hexagonal_R": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Trigonal_Hexagonal_R" } }, "Trigonal_Hexagonal_P": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Trigonal_Hexagonal_P" } }, "Tetragonal_I": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Tetragonal_I" } }, "Tetragonal_P": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Tetragonal_P" } }, "Orthorhombic_F": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Orthorhombic_F" } }, "Orthorhombic_I": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Orthorhombic_I" } }, "Orthorhombic_C": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Orthorhombic_C" } }, "Orthorhombic_P": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Orthorhombic_P" } }, "Monoclinic_C": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Monoclinic_C" } }, "Monoclinic_P": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Monoclinic_P" } }, "Triclinic_P": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Triclinic_P" } } } }, "Miscellaneous": { "nestedItems": { "try_space_groups": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "try_space_groups $" } }, "Index_x0_from_th2": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Index_x0_from_th2(#th2,#order)" } }, "Index_x0_from_d": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Index_x0_from_d(#dspacing,#order)" } } } }, "load index_d": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "load index_d {\n}" } }, "load index_d index_I": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "load index_d index_I {\n}" } }, "load index_th2": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "load index_th2 {\n}" } }, "load index_th2 index_I": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "load index_th2 index_I {\n}" } } } }, "Charge Flipping": { "nestedItems": { "Typical Powder Template": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tPick(10)" } }, "Typical Single Crystal Template": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tPick(10)" } }, "General keywords": { "nestedItems": { "charge_flipping": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\ncharge_flipping" } }, "cf_hkl_file": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tcf_hkl_file $" } }, "cf_in_A_matrix": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tcf_in_A_matrix $" } }, "...scale_Aij": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tscale_Aij = Get(Aij)^2;" } }, "break_cycle_if_true": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tbreak_cycle_if_true = Get(iters_since_last_best) > Nr;" } }, "delete_observed_reflections": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tdelete_observed_reflections = D_spacing < #; " } }, "extend_calculated_sphere_to": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\textend_calculated_sphere_to #" } }, "find_origin": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tfind_origin 0" } }, "fraction_density_to_flip": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tfraction_density_to_flip 0.75" } }, "fraction_reflections_weak": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tfraction_reflections_weak 0.4" } }, "min_d": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tmin_d #" } }, "min_grid_spacing": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tmin_grid_spacing 0.4" } }, "Unit cell contects": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tload f_atom_type f_atom_quantity \n\t{ \n\t}" } } } }, "Density perturbations": { "nestedItems": { "flip_equation": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tflip_equation = Abs(Get(density));" } }, "flip_regime_2": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tflip_regime_2 = Ramp(1, 0, Nr);" } }, "flip_regime_3": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tflip_regime_3 .5" } }, "histogram_match_scale_fwhm": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\thm_covalent_fwhm 1" } }, "pick_atoms": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tpick_atoms $" } }, "...activate": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tactivate = Mod(Cycle_Iter+1, Nr) == 0;" } }, "...choose_from": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tchoose_from #" } }, "...choose_to": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tchoose_to #" } }, "...choose_randomly": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tchoose_randomly #" } }, "...omit": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tomit #" } }, "...displace": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tdisplace #" } }, "...insert": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tinsert = If(Rand(0,1) < 0.3, 0, 2);" } }, "scale_density_below_threshold": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tscale_density_below_threshold 0" } }, "symmetry_obey_0_to_1": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tsymmetry_obey_0_to_1 = Ramp(0.5, 1, Nr);" } } } }, "Phase perturbations": { "nestedItems": { "add_to_phases_of_weak_reflections": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tadd_to_phases_of_weak_reflections = 90 Ramp(1, 0, Nr);" } }, "broaden_peaks": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tbroaden_peaks = Ramp(0.1, 0, Nr);" } }, "randomize_phases_on_new_cycle_by": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\trandomize_phases_on_new_cycle_by = Rand(-180, 180);" } }, "Tangent": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tTangent(0.3, 30)" } }, "...tangent_scale_difference_by": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\ttangent_scale_difference_by = Ramp(0.5, 1, Nr);" } } } }, "Miscellaneous": { "nestedItems": { "apply_exp_scale": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tapply_exp_scale 1" } }, "correct_for_atomic_scattering_factors": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tcorrect_for_atomic_scattering_factors 0" } }, "correct_for_temperature_effects": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tcorrect_for_temperature_effects 0" } }, "neutron_data": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tneutron_data" } }, "randomize_initial_phases_by": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\trandomize_initial_phases_by = Rand(-180,180);" } }, "scale_E": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tscale_E = #;" } }, "scale_F": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tscale_F = #;" } }, "scale_F000": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tscale_F000 1" } }, "scale_weak_reflections": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tscale_weak_reflections 1" } }, "set_initial_phases_to": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tset_initial_phases_to $file" } }, "...modify_initial_phases": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tmodify_initial_phases = ;" } }, "......Get(initial_phase)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Get(initial_phase)" } }, "......Get(phase_difference)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Get(phase_difference)" } }, "use_Fc": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tuse_Fc" } }, "user_threshold": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tuser_threshold 0" } }, "GUI related": { "nestedItems": { "add_to_cloud_N": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tadd_to_cloud_N 100" } }, "...add_to_cloud_when": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tadd_to_cloud_when 1" } }, "hkl_plane": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\thkl_plane # # #" } }, "pick_atoms_when": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tpick_atoms_when = Mod(Cycle_Iter, 10) == 0;" } }, "view_cloud": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tview_cloud = Mod(Cycle_Iter, 10) == 0;" } } } } } }, "Gets": { "nestedItems": { "Get(alpha_sum)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Get(alpha_sum)" } }, "Get(cycles_since_last_best)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Get(cycles_since_last_best)" } }, "Get(density)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Get(density)" } }, "Get(d_squared_inverse)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Get(d_squared_inverse)" } }, "Get(iters_since_last_best)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Get(iters_since_last_best)" } }, "Get(max_density)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Get(max_density)" } }, "Get(max_density_at_cycle_iter_0)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Get(max_density_at_cycle_iter_0)" } }, "Get(num_observed_reflections_above_d_min)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Get(num_observed_reflections_above_d_min)" } }, "Get(r_factor_1)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Get(r_factor_1)" } }, "Get(r_factor_2)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Get(r_factor_2)" } }, "Get(threshold)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Get(threshold)" } }, "Get(F000)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Get(F000)" } } } }, "Macros": { "nestedItems": { "Cycle_Ramp(x1, x2, n)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Cycle_Ramp(, , )" } }, "Ramp(x1, x2, n)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Ramp(, , )" } }, "Ramp_Clamp(x1, x2, n)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Ramp_Clamp(, , )" } }, "Restart_CF": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tRestart_CF" } }, "Pick(n)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tPick(#)" } } } } } }, "Advanced": { "nestedItems": { "approximate_A": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\napproximate_A" } }, "no_normal_equations": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nno_normal_equations" } }, "line_min": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nline_min" } }, "use_extrapolation": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nuse_extrapolation" } }, "use_LU": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nuse_LU" } }, "conserve_memory": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nconserve_memory" } }, "randomize_on_errors": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nrandomize_on_errors" } }, "only_penalties": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nonly_penalties" } }, "penalties_weighting_K1": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\npenalties_weighting_K1 #" } }, "percent_zeros_before_sparse_A": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\npercent_zeros_before_sparse_A 60" } }, "use_tube_dispersion_coefficients": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nuse_tube_dispersion_coefficients" } }, "Generic convolutions": { "nestedItems": { "hat...": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\that # num_hats 1" } }, "one_on_x_conv...": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tone_on_x_conv #" } }, "exp_conv_const...": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\texp_conv_const # exp_limit #" } }, "circles_conv...": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tcircles_conv #" } }, "user_defined_convolution...": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tuser_defined_convolution # min # max #" } }, "stacked_hats_conv...": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tstacked_hats_conv # whole_hat # hat_height # half_hat # hat_height #" } }, "lor_fwhm...": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tlor_fwhm #" } }, "gauss_fwhm...": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tgauss_fwhm #" } } } }, "Peak stack operations": { "nestedItems": { "push_peak...": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tpush_peak" } }, "bring_2nd_peak_to_top...": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tbring_2nd_peak_to_top" } }, "add_pop_1st_2nd_peak...": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tadd_pop_1st_2nd_peak" } }, "scale_top_peak...": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tscale_top_peak @ .5 min 0" } } } }, "Temperature regime": { "nestedItems": { "temperature": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\ntemperature 1" } }, "...use_best_values": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tuse_best_values" } }, "...do_processes": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tdo_processes" } }, "...save_values_as_best_after_randomization": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tsave_values_as_best_after_randomization" } }, "...move_to_the_next_temperature_regardless_of_the_change_in_rwp": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\tmove_to_the_next_temperature_regardless_of_the_change_in_rwp" } }, "...on_best_goto": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\ton_best_goto $" } }, "...on_best_rewind": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\ton_best_rewind" } } } } } } } }, "TOPAS_for_PDF": { "nestedItems": { "1. PDF data": { "nestedItems": { "Select Data File": { "sequence": [ { "command": "topas-editor.TopasCreateInpFile" }, { "command": "editor.action.insertSnippet", "args": { "snippet": "\tpdf_data\nweighting 1" } }, { "command": "editor.actions.findWithArgs", "args": { "searchString": "\tx_calculation_step = Yobs_dx_at(Xo); convolution_step 4\n\tbkg @ 0 0 0 0 0 0\n\tSimple_Axial_Model(axial, 9)", "replaceString": "", "isRegex": false, "findInSelection": false, "isCaseSensitive": true, "matchWholeWord": true } }, { "command": "editor.action.replaceAll" }, { "command": "editor.actions.findWithArgs", "args": { "searchString": "Rietveld or Pawley refinement", "replaceString": "PDF refinement", "isRegex": false, "findInSelection": false, "isCaseSensitive": true, "matchWholeWord": true } }, { "command": "editor.action.replaceAll" }, { "command": "closeFindWidget" }, { "command": "editor.actions.findWithArgs", "args": { "searchString": "chi2_convergence_criteria 0.001", "replaceString": "chi2_convergence_criteria 0.001\n'do_errors\n'continue_after_convergence", "isRegex": false, "findInSelection": false, "isCaseSensitive": true, "matchWholeWord": true } }, { "command": "editor.action.replaceAll" }, { "command": "closeFindWidget" }, ] }, "neutron data": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\nneutron_data" } }, "G'(r) data": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "G_dash_of_r_scaling(!num_density,#number_density) 'Enter number denstity to rescale to G'(r) according to Keen, J. Appl. Cryst. (2001). 34, 172-177" } }, "G(r) data": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\nG_of_r_scaling(!num_density,#number_density,!weighted_av,#weighted_average) 'Enter number density and weighted average of the scattering factors" } }, "file preparation": { "nestedItems": { "rebin data": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\nrebin_start_x_at #start_x 'Starting r value for rebinning (e.g. 0.02)\n\trebin_with_dx_of #dx 'Step size for rebinning (e.g. 0.02)" } }, "start r value": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\nstart_X #start_r_value" } }, "end r value": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\nfinish_X #end_r_values" } } } } } }, "2. Instrumental parameters": { "nestedItems": { "dQ damping": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\ndQ_damping(dQ,#dQ) 'Enter fixed width of reciprical space data in Q (e.g. 0.05)" } }, "dQ damping with Lorentzian contribution": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\ndQ_lor_damping(dQ,#dQ,lor,#lor) 'Enter fixed width of reciprical space data in Q (e.g. 0.05) and the Lorentzian contribution (e.g. 0.5)" } }, "Qmax Sinc function colvolution": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\nconvolute_Qmax_Sinc(Qmax,#Qmax)" } }, "Q-dependent broadening convolution": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\nconvolute_alpha(alpha,#alpha)" } }, "Lorch function colvolution": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\nconvolute_Lorch(Qmax,#Qmax)" } }, "Soper-Lorch function colvolution": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\nconvolute_SoperLorch(d_zero,#d_zero)" } } } }, "3. Phase information": { "nestedItems": { "3a. add new phase from scratch": { "nestedItems": { "i. New Phase": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\n\tstr\n\t\tphase_name #phase_name\n\t\tscale @ 1" } }, "ii. Lattice parameters": { "nestedItems": { "Cubic": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\n\t\tCubic(@ #a)" } }, "Tetragonal": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\n\t\tTetragonal(@ #a, @ #c)" } }, "Orthorhombic": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\n\t\ta @ #a\n\t\tb @ #b\n\t\tc @ #c" } }, "Hexagonal": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\n\t\tHexagonal(@ #a, @ #c)" } }, "Rhombohedral": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\n\t\tRhombohedral(@ #a, @ #alpha)" } }, "Monoclinic": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\n\t\ta @ #a\n\t\tb @ #b\n\t\tc @ #c\n\t\tbe @ #beta" } }, "Triclinic": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\n\t\ta @ #a\n\t\tb @ #b\n\t\tc @ #c\n\t\tal @ #alpha\n\t\tbe @ #beta\n\t\tga @ #gamma" } }, } }, "iii. Space group": { "nestedItems": { "Insert Space Group": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\n\t\tspace_group #sg" } }, "HELP - Show space group file": { "command": "commands.openFolder", "disableTooltip": true, "icon": "arrow-small-right", "args": "${env:TOPAS_DIR}\\sgcom5.txt" }, } }, "iv. insert atom": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\n\t\tsite\t#SiteName\tx\t#\ty\t#\tz\t#\tocc\t#AtomType\t#" } } } }, "3b. add new phase from CIF": { "nestedItems": { "i. Structure from CIF for PDF": { "command": "topas-editor.TopasImportCIF", "disableTooltip": true, "args": { "text": "pdf" }, "icon": "arrow-small-right" }, "ii. constraint lattice parameters": { "nestedItems": { "convert to cubic" : { "sequence": [ { "command": "toggleFindInSelection", "args": true }, { "command": "editor.actions.findWithArgs", "args": { "searchString": "\ta\\s+(?!@)", "replaceString": "\ta @ ", "isRegex": true, "findInSelection": true, "isCaseSensitive": true, "matchWholeWord": true } }, { "command": "editor.action.replaceAll" }, { "command": "editor.actions.findWithArgs", "args": { "searchString": "\tb\\s+\\S.*", "replaceString": "\tb =Get(a);", "isRegex": true, "findInSelection": true, "isCaseSensitive": true, "matchWholeWord": true } }, { "command": "editor.action.replaceAll" }, { "command": "editor.actions.findWithArgs", "args": { "searchString": "\tc\\s+\\S.*", "replaceString": "\tc =Get(a);", "isRegex": true, "findInSelection": true, "isCaseSensitive": true, "matchWholeWord": true } }, { "command": "editor.action.replaceAll" }, { "command": "closeFindWidget" }, ] }, "convert to tetragonal" : { "sequence": [ { "command": "toggleFindInSelection", "args": true }, { "command": "editor.actions.findWithArgs", "args": { "searchString": "\ta\\s+(?!@)", "replaceString": "\ta @ ", "isRegex": true, "findInSelection": true, "isCaseSensitive": true, "matchWholeWord": true } }, { "command": "editor.action.replaceAll" }, { "command": "editor.actions.findWithArgs", "args": { "searchString": "\tb\\s+\\S.*", "replaceString": "\tb =Get(a);", "isRegex": true, "findInSelection": true, "isCaseSensitive": true, "matchWholeWord": true } }, { "command": "editor.action.replaceAll" }, { "command": "editor.actions.findWithArgs", "args": { "searchString": "\tc\\s+(?!@)", "replaceString": "\tc @ ", "isRegex": true, "findInSelection": true, "isCaseSensitive": true, "matchWholeWord": true } }, { "command": "editor.action.replaceAll" }, { "command": "closeFindWidget" }, ] } } }, "add rigid body": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\nrand_xyz = Rand(0, 1);\nrigid\n'Paste rigid body information here\n\n\nTranslate(@ 0, @ 0, @ 0)\nRotate_about_axies(@ 0 val_on_continue = Val + Rand(-60, 60);,\n\t@ 0 val_on_continue = Val + Rand(-60, 60);,\n\t@ 0 val_on_continue = Val + Rand(-60, 60);)" } }, "distance restraint": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\nDistance_Restrain(#site1name #site2name, #distance, 0, #tolerance, 1)" } }, } }, "view structure": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\nview_structure" } }, "output CIF": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\nOut_CIF_STR(#filename.cif)" } }, "beq peak shape functions": { "nestedItems": { "beq with r cutoff": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "beq_rcut(#rmin,@,0.1,@,0.5)" }, }, "beq spherical": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "beq_spherical(@,0.2,@,0.5,@,20)" }, }, "beq spherical with min r cutoff": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "beq_rcut_spherical(!rcut,#rcut,@,0.1,@,0.2,@,0.5,@,20)" }, }, "beq spherical with low r cutoff": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "beq_rlo_spherical(!rlo,#rlo,@,0.2,@,0.5,@,20)" }, }, "beq spherical with min r and low r cutoffs": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "beq_rcut_rlo_spherical(!rcut,#rcut,@,0.1,!rlo,#rlo,@,0.2,@,0.5,@,20)" }, }, "beq empirical function": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "beq_empirical(@,0.1,@,0.001,@,0.001,@,0.001)" }, }, "beq PDFgui function": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "beq_PDFfit2(@,#uiso,!rcut,#rcut,@,0.8,delta1,0.001,delta2,0.001,qbroad,0.01)" }, }, } }, "phase details": { "nestedItems": { "cell mass": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\ncell_mass 0 'Calculates the cell mass" }, }, "cell volume": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\ncell_volume 0 'Calculates the cell volume" }, }, "density (g/cm^3)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nPhase_Density_g_on_cm3(0) 'Calculates the phase density" }, }, } }, "sample shape functions": { "nestedItems": { "spherical damping": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nspherical_damping(@,#radius)" }, }, "local-structure damping": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nlocal_sphere(radius,#radius)" }, }, "long-range damping": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nlongrange_sphere(radius,#radius)" }, }, } }, } }, "miscellaneous macros": { "nestedItems": { "Bragg dQ peak shape": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\npkshape_dQ(dQ,0.01,lor,0.1)" }, }, "Bragg dQ + alpha.Q peak shape": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\npkshape_dQ_alpha(dQ,0.01,alpha,0.001,lor,0.1)" }, }, "background from file": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\npdf_bkg_file(#filename.xy,@,1)" }, }, "output PDF fit": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\nOut_PDF(#filename.dat)" }, }, } } } }, "TOpyAS": { "nestedItems": { "Plot refinement results": { "command": "topas-editor.TopasPlotAllPy", "icon": "snake", "disableTooltip": true, "iconColor": "charts.green" }, "TOPAS live plot": { "command": "topas-editor.TopasLivePlotPy", "icon": "snake", "disableTooltip": true, "iconColor": "charts.green" }, "run topas_analyse.py": { "sequence": [ { "command": "commands.runInTerminal", "disableTooltip": true, "args": { "name": "topas_terminal", "text": "cd '${fileDirname}'", "reveal": true, "reuse": "newest" } }, { "command": "commands.runInTerminal", "disableTooltip": true, "args": { "text": "python ${fileDirname}${pathSeparator}topas_analyse.py", "name": "topas_terminal", "reveal": true, "waitForExit": false, "reuse": "newest" } } ], "icon": "snake", "disableTooltip": true, "iconColor": "charts.green" }, "Run pdCIFplotter": { "sequence": [ { "command": "commands.runInTerminal", "disableTooltip": true, "args": { "name": "topas_terminal", "text": "cd '${fileDirname}'", "reveal": true, "reuse": "newest" } }, { "command": "commands.runInTerminal", "disableTooltip": true, "args": { "text": "python -m pdCIFplotter", "name": "topas_terminal", "reveal": true, "waitForExit": false, "reuse": "newest" } } ], "icon": "snake", "disableTooltip": true, "iconColor": "charts.green" }, "Create INP from MOL": { "command": "topas-editor.TopasMolToInp", "icon": "snake", "disableTooltip": true, "iconColor": "charts.green" } } }, "VS Code+TOPAS commands": { "nestedItems": { "TOPAS Light/Dark toggle [ctrl-tl]": { "command": "commands.toggleTheme", "disableTooltip": true, "icon": "lightbulb", "args": { "light": "Topas light,Topas dark", "dark": "Topas dark,Topas light" } }, "TOPAS TechRef theme": { "command": "commands.toggleTheme", "disableTooltip": true, "icon": "lightbulb", "args": { "light": "Topas technical reference,Topas technical reference", "dark": "Topas technical reference,Topas technical reference" } }, "Dark+/Light+ toggle": { "command": "commands.toggleTheme", "disableTooltip": true, "icon": "lightbulb", "args": { "dark": "Default Light+,Default Dark+", "light": "Default Dark+,Default Light+" } }, "Remove esd's/limits from file [ctrl-te]": { "command": "topas-editor.TopasRemoveEsds", "disableTooltip": true, "icon": "arrow-small-right" }, "Remove backticks from file [ctrl-tr]": { "command": "topas-editor.TopasRemoveRefinedMarker", "disableTooltip": true, "icon": "arrow-small-right" }, "Toggle comment block on-off [ctrl-t/]": { "command": "topas-editor.TopasToggleComment", "disableTooltip": true, "icon": "comments-view-icon", "statusBar": { "alignment": "left", "text": "Comment", "priority": -9999 } }, "Fold all ctrl-k0": { "command": "editor.foldAll", "disableTooltip": true, "icon": "fold-up" }, "Fold all except [ctrl-k1]": { "command": "editor.foldAllExcept", "disableTooltip": true, "icon": "fold-up" }, "UnFold all [ctrl-kj]": { "command": "editor.unfoldAll", "disableTooltip": true, "icon": "fold-down" }, "open .OUT file [ctrl-to]": { "command": "workbench.action.files.save", "disableTooltip": true, "icon": "arrow-circle-up" }, "save current file": { "command": "workbench.action.files.save", "disableTooltip": true, "icon": "save" }, "save current file as...": { "command": "workbench.action.files.saveAs", "disableTooltip": true, "icon": "save-as" }, "Update menus to latest topas-editor extension [ctrl-tu]": { "command": "topas-editor.TopasMenuSetup", "disableTooltip": true, "icon": "refresh" } } }, "VS Code+TOPAS setup": { "nestedItems": { "Set TOPAS directory": { "command": "topas-editor.TopasSetDirectory", "disableTooltip": true, "icon": "arrow-small-right" }, "Update TOPAS menus": { "command": "topas-editor.TopasMenuSetup", "disableTooltip": true, "icon": "refresh" }, "Add my menus": { "command": "topas-editor.TopasAddMyMenus", "disableTooltip": true, "icon": "refresh" }, "Show topas-editor paths and settings": { "command": "topas-editor.TopasShowSetup", "disableTooltip": true, "icon": "arrow-small-right" }, "Update menus next restart (sets to 0.0.0)": { "command": "topas-editor.TopasResetVersion", "disableTooltip": true, "icon": "arrow-small-right" }, "Hover help on/off toggle": { "command": "topas-editor.TopasToggleHoverHelp", "disableTooltip": true, "icon": "arrow-small-right" }, "Hover help update from hovertext_help.md": { "command": "topas-editor.TopasRefreshHoverHelp", "disableTooltip": true, "icon": "arrow-small-right" }, "Toggle horizontal xdd/str markers file [ctrl-td]": { "command": "topas-editor.TopasToggleDecoration", "disableTooltip": true, "icon": "arrow-small-right" } } }, "TOPAS_Durham": { "nestedItems": { "Rietveld or Pawley INP file": { "nestedItems": { "1. Select Data File and create INP": { "command": "topas-editor.TopasCreateInpFile", "disableTooltip": true, "icon": "new-file", "iconColor": "charts.green", "markdownTooltip": "Click to select your datafile then make a choice from each of the following folders" }, "2. Instrument": { "nestedItems": { "BB_CuKa2_graphite_scint Durham d5000": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\n'Bragg Brentano Cu Ka1/a2 graphite diffracted beam mono scint analytical peak shape\nLP_Factor(!th2_monochromator, 26.6)\nCuKa2_analyt(0.0001)" } }, "BB_CuKa2_PSD Durham d7/d9": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\n'Bragg Brentano Cu Ka1/2 PSD analystical peak shape\nLP_Factor(!th2_monochromator, 0)\nCuKa2_analyt(0.0001)" } }, "BB_CuKa1_Ge111_PSD Durham d8": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\n'Bragg Brentano Cu Ka1 Ge(111) mono PSD\nLP_Factor(!th2_monochromator, 27.26)\nCuKa1(0.0001)" } }, "Trans_MoKa1_PSD Durham d6": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\n'Capillary Mo Ka1 Ge(111) mono PSD\nLP_Factor(!th2_monochromator, 12.46)\nla 1.0 lo 0.70930 lh 0.2695" } }, "Synchrotron": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\n'Synchrotron source description\nlam ymin_on_ymax 0.0001 la 1.0 lo ${input:input_1} lh 0.000001\nLP_Factor(90)" }, "inputs": [ { "type": "promptString", "id": "input_1", "description": "Enter value of synchrotron wavelength" } ] }, "Neutron CW": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.orange", "args": { "snippet": "\n'Neutron source description\nlam ymin_on_ymax 0.0001 la 1.0 lo ${input:input_1} lh 0.001\nLP_Factor(90)\nneutron_data" }, "inputs": [ { "type": "promptString", "id": "input_1", "description": "Enter value of neutron wavelength" } ] } } }, "3. Corrections": { "nestedItems": { "Variable Slits used": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nVariable_Divergence_Intensity" } }, "Refine zero point": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nZero_Error(zero,0)" } }, "Refine sample height": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\nSpecimen_Displacement(height,0)" } } } }, "4. Rietveld or Pawley": { "nestedItems": { "Structure from CIF (Riet)": { "command": "topas-editor.TopasImportCIF", "disableTooltip": true, "args": { "text": "rietveld" }, "icon": "arrow-small-right", "iconColor": "charts.orange" }, "Structure from str or ISODISTORT (Riet)": { "command": "topas-editor.TopasInsertFileTextArg", "disableTooltip": true, "args": { "text": "str" }, "icon": "arrow-small-right", "iconColor": "charts.orange" }, "Structure by hand (Riet)": { "sequence": [ { "command": "editor.action.insertSnippet", "disableTooltip": true, "args": { "snippet": "\n\tstr\n\t\tphase_name yourphasename\n\t\tr_bragg 0\n\t\tscale @ 0.0001\n\t\tTCHZ_Peak_Type(pku, 0.00039,pkv, -0.00221,pkw, -0.00146,!pkz, 0.0000,pkx, 0.00957,!pky, 0.0000)\n\t\tPhase_Density_g_on_cm3(0)" } }, { "command": "topas-editor.TopasInsertStructure" }, { "command": "editor.action.insertSnippet", "disableTooltip": true, "args": { "snippet": "\n\t\tsite Zr1 x 0.0000 y 0.0000 z 0.000 occ Zr # beq 1 'change site labels and coordinates to values you need " } } ], "icon": "arrow-small-right", "iconColor": "charts.orange" }, "Pawley phase": { "sequence": [ { "command": "editor.action.insertSnippet", "disableTooltip": true, "args": { "snippet": "\n\thkl_Is\n\t\tphase_name yourphasename\n\t\tTCHZ_Peak_Type(pku, 0.00039,pkv, -0.00221,pkw, -0.00146,!pkz, 0.0000,pkx, 0.00957,!pky, 0.0000)" } }, { "command": "topas-editor.TopasInsertStructure" } ], "icon": "arrow-small-right", "iconColor": "charts.orange" } } }, "5. Miscellaneous for str": { "nestedItems": { "View Structure (Riet)": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "iconColor": "charts.green", "args": { "snippet": "\n\tview_structure" } }, "PO-March Dollase": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tPreferred_Orientation(@, 1,, #h #k #l)" } }, "PO-Spherical Harmonics": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "\n\t\tPO_Spherical_Harmonics(sh, 8)" } } } } } }, "Neutron tof": { "nestedItems": { "tof refinement template INP": { "command": "topas-editor.TopasInpFromTemplate", "disableTooltip": true, "icon": "new-file", "iconColor": "charts.green", "args": { "text": "tof" } } } }, "Peak fitting": { "nestedItems": { "Peak fitting template INP": { "command": "topas-editor.TopasInpFromTemplate", "disableTooltip": true, "icon": "new-file", "iconColor": "charts.green", "args": { "text": "pkfit" } } } }, "Single crystal": { "nestedItems": { "Single crystal template INP": { "command": "topas-editor.TopasInpFromTemplate", "disableTooltip": true, "icon": "new-file", "iconColor": "charts.green", "args": { "text": "xtl" } } } }, "PDF fitting": { "nestedItems": { "PDF template INP": { "command": "topas-editor.TopasInpFromTemplate", "disableTooltip": true, "icon": "new-file", "iconColor": "charts.green", "args": { "text": "pdf" } }, "Structure from CIF for PDF": { "command": "topas-editor.TopasImportCIF", "disableTooltip": true, "args": { "text": "pdf" }, "icon": "arrow-small-right" } } }, "Prewritten templates": { "nestedItems": { "Select template file [ctrl-tt]": { "command": "topas-editor.TopasInpFromTemplate", "disableTooltip": true, "icon": "arrow-circle-up", "iconColor": "charts.green", "args": { "text": "inp" } }, "Download templates from web": { "command": "commands.openExternal", "disableTooltip": true, "icon": "globe", "args": "https://topas.awh.durham.ac.uk/doku.php?id=templates" }, "Structure from CIF for Template": { "command": "topas-editor.TopasImportCIF", "disableTooltip": true, "args": { "text": "pdf" }, "icon": "arrow-small-right" } } }, "Indexing": { "nestedItems": { "Indexing template INP": { "command": "topas-editor.TopasInpFromTemplate", "disableTooltip": true, "icon": "arrow-small-right", "args": { "text": "index" } } } }, "Simulate pattern": { "nestedItems": { "Simulate pattern from CIF": { "command": "topas-editor.TopasSimulateFromCIF", "disableTooltip": true, "icon": "arrow-small-right", "args": { "text": "index" } } } }, "TOPAS Examples": { "nestedItems": { "Search all examples for text string": { "command": "topas-editor.TopasSearchINP", "disableTooltip": true, "icon": "search" }, "All examples": { "command": "topas-editor.TopasOpenExamples", "disableTooltip": true, "icon": "arrow-small-right" }, "Rietveld (test_examples toplevel": { "command": "topas-editor.TopasOpenExamples", "disableTooltip": true, "icon": "arrow-small-right", "args": { "text": "test_examples" } }, "Capillary": { "command": "topas-editor.TopasOpenExamples", "disableTooltip": true, "icon": "arrow-small-right", "args": { "text": "test_examples\\Capillary" } }, "f0-f1-f11": { "command": "topas-editor.TopasOpenExamples", "disableTooltip": true, "icon": "arrow-small-right", "args": { "text": "test_examples\\f0-f1-f11" } }, "function-approximation": { "command": "topas-editor.TopasOpenExamples", "disableTooltip": true, "icon": "arrow-small-right", "args": { "text": "test_examples\\function-approximation" } }, "Linear-PSD": { "command": "topas-editor.TopasOpenExamples", "disableTooltip": true, "icon": "arrow-small-right", "args": { "text": "Linear-PSD" } }, "lp-search": { "command": "topas-editor.TopasOpenExamples", "disableTooltip": true, "icon": "arrow-small-right", "args": { "text": "test_examples\\lp-search" } }, "mag": { "command": "topas-editor.TopasOpenExamples", "disableTooltip": true, "icon": "arrow-small-right", "args": { "text": "test_examples\\mag" } }, "pdf": { "command": "topas-editor.TopasOpenExamples", "disableTooltip": true, "icon": "arrow-small-right", "args": { "text": "test_examples\\pdf" } }, "pdf-generate": { "command": "topas-editor.TopasOpenExamples", "disableTooltip": true, "icon": "arrow-small-right", "args": { "text": "test_examples\\pdf-generate" } }, "peak-intensity-extraction": { "command": "topas-editor.TopasOpenExamples", "disableTooltip": true, "icon": "arrow-small-right", "args": { "text": "test_examples\\peak-intensity-extraction" } }, "penalties-restraints": { "command": "topas-editor.TopasOpenExamples", "disableTooltip": true, "icon": "arrow-small-right", "args": { "text": "test_examples\\penalties-restraints" } }, "quant": { "command": "topas-editor.TopasOpenExamples", "disableTooltip": true, "icon": "arrow-small-right", "args": { "text": "test_examples\\quant" } }, "rigid": { "command": "topas-editor.TopasOpenExamples", "disableTooltip": true, "icon": "arrow-small-right", "args": { "text": "test_examples\\rigid" } }, "stacking-faults": { "command": "topas-editor.TopasOpenExamples", "disableTooltip": true, "icon": "arrow-small-right", "args": { "text": "test_examples\\stacking-faults" } }, "wppm": { "command": "topas-editor.TopasOpenExamples", "disableTooltip": true, "icon": "arrow-small-right", "args": { "text": "test_examples\\wppm" } } } }, "Miscellaneous useful commands": { "nestedItems": { "Search INPs for examples [ctrl-tf]": { "command": "topas-editor.TopasSearchINP", "disableTooltip": true, "icon": "info" }, "Insert CIF [ctrl-ti]": { "command": "topas-editor.TopasImportCIF", "disableTooltip": true, "icon": "arrow-circle-up" }, "Select wavelength": { "command": "topas-editor.TopasInsertFileTextArg", "disableTooltip": true, "icon": "arrow-circle-up", "args": { "text": "lam" } }, "Insert any file": { "command": "topas-editor.TopasInsertFileTextArg", "disableTooltip": true, "icon": "arrow-circle-up" }, "Insert output lines automatically": { "command": "topas-editor.TopasOutputLines", "disableTooltip": true, "icon": "arrow-small-right" }, "Create column headings from Out() lines": { "command": "topas-editor.TopasOutputHeader", "disableTooltip": true, "icon": "arrow-small-right" }, "Import/process molecular CIF (Fabio)": { "command": "topas-editor.TopasImportCIFFabio", "disableTooltip": true, "icon": "arrow-small-right" }, "Refine atoms (with min/max)": { "command": "topas-editor.TopasRefineAtoms", "disableTooltip": true, "icon": "arrow-small-right" }, "Refine beq by site type": { "command": "extension.TopaBeqBySite", "disableTooltip": true, "icon": "arrow-small-right" }, "Cu Kb and W Ka contamination": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "'Approximate method - better to add a second phase?\n\tla @ 0.0010 lo 1.39222 lh 0.5 'Cu Kb\n\tla @ 0.0010 lo 1.47639 lh 0.5 'W La" } }, "Calculate bond distances": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "append_bond_lengths" } }, "Restrain bond distances": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "Distance_Restrain($site1 $site2, #ideal_dist, 0.000, #tolerance, #weight)" } }, "Calculate errors": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "do_errors" } }, "no_LIMIT_warnings": { "command": "editor.action.insertSnippet", "disableTooltip": true, "icon": "arrow-small-right", "args": { "snippet": "no_LIMIT_warnngs" } } } } } } }, "commands.treeViewCollapseFolders": true, "textaligner.alignCharacters": "Mixed", "commands.workspaceCommands": {}, "git.enableSmartCommit": true, "editor.multiCursorModifier": "alt", "editor.selectionHighlight": true, "editor.bracketPairColorization.enabled": true, "indentRainbow.ignoreErrorLanguages": [ "markdown", "haskell", "topas" ], "[csv]": { "editor.inlayHints.maximumLength": 0 }, "editor.fontSize": 14, "topas.directory": "c:\\Topas6", "explorer.confirmDelete": false, "topas-editor.hoverHelp.enabled": true, "topas-editor.decorations.enabled": true, "python.createEnvironment.trigger": "off", "security.workspace.trust.untrustedFiles": "open", "workbench.editor.empty.hint": "hidden", "python.defaultInterpreterPath": "c:\\Python\\Python311\\python.exe" }