Changeset 941
- Timestamp:
- Jun 4, 2013 11:53:16 PM (10 years ago)
- Location:
- trunk
- Files:
-
- 2 added
- 10 edited
Legend:
- Unmodified
- Added
- Removed
-
trunk/GSASIIIO.py
r938 r941 1595 1595 if self.GroupedParms.get(key) is None: 1596 1596 self.GroupedParms[key] = {} 1597 if self.GroupedParms[key].get(name): 1598 print("Aborting export: Histogram name repeated"+str(name)) 1599 return 1597 1600 self.GroupedParms[key][name] = {} 1598 1601 self.GroupedParms[key][name][None] = G2frame.PatternTree.GetItemPyData(item) … … 1600 1603 while item2: 1601 1604 name = G2frame.PatternTree.GetItemText(item2) 1605 if d.get(name): 1606 print("Aborting export: phase name repeated"+str(name)) 1607 return 1602 1608 d[name] = G2frame.PatternTree.GetItemPyData(item2) 1603 1609 item2, cookie2 = G2frame.PatternTree.GetNextChild(item, cookie2) -
trunk/GSASIIphsGUI.py
r940 r941 17 17 such as GSASIIddata.) 18 18 19 Phase information is stored in the GSAS-II data tree as children of the 20 Phases item in a dict with keys: 21 22 .. tabularcolumns:: |l|l|p{4in}| 23 24 ========== =============== ==================================================== 25 key sub-key explaination 26 ========== =============== ==================================================== 27 General \ Overall information for the phase (dict) 28 \ AtomPtrs ? (list) 29 \ F000X x-ray F(000) intensity (float) 30 \ F000N neutron F(000) intensity (float) 31 \ Mydir directory of current .gpx file (str) 32 \ MCSA controls ? 33 \ Cell List with 7 items: cell refinement flag (bool) 34 a, b, c, (Angstrom, float) 35 alpha, beta & gamma (degrees, float) 36 \ Type for now 'nuclear' (str) 37 \ Map dict of map parameters 38 \ SH Texture dict of spherical harmonic preferred orientation 39 parameters 40 \ Isotope dict of isotopes for each atom type 41 \ Isotopes dict of scattering lengths for each isotope 42 combination for each element in phase 43 \ Name phase name (str) 44 \ SGData Space group details, 45 as defined in :mod:`GSASIIspc` 46 \ Pawley neg wt Restraint value for negative Pawley intensities 47 (float) 48 \ Flip Charge flip controls dict? 49 \ Data plot type ? 50 \ Mass Mass of unit cell contents in g/mm**3 51 \ POhkl March-Dollase preferred orientation direction 52 \ Z ? 53 \ vdWRadii ? 54 \ Color Colors for atoms (list of (r,b,g) triplets) 55 \ AtomTypes List of atom types 56 \ AtomMass List of masses for atoms 57 \ doPawley Flag for Pawley intensity extraction (bool) 58 \ NoAtoms Number of atoms per unit cell of each type (dict) 59 \ Pawley dmin maximum Q (as d-space) to use for Pawley 60 extraction (float) 61 \ BondRadii Radius for each atom used to compute 62 interatomic distances (list of floats) 63 \ AngleRadii Radius for each atom used to compute 64 interatomic angles (list of floats) 65 ranId \ unique random number Id for phase (int) 66 pId \ ? (int) 67 Atoms \ Atoms in phase as a list of lists. The outer list 68 is for each atom, the inner list contains 18 69 items: 70 0) atom label, 1) the atom type, 71 2) the refinement flags, 3-6) x, y, z, frac 72 7) site symmetry, 8) site multiplicity, 73 9) 'I' or 'A' for iso/anisotropic, 74 10) Uiso, 10-16) Uij, 16) unique Id #. 75 (list of lists) 76 Drawing \ Display parameters (dict) 77 \ ballScale Size of spheres in ball-and-stick display (float) 78 \ bondList dict with bonds 79 \ contourLevel ? (float) 80 \ showABC Flag to show view point triplet (bool). True=show. 81 \ viewDir cartesian viewing direction (np.array with three 82 elements) 83 \ Zclip clipping distance in A (float) 84 \ backColor background for plot as and R,G,B triplet 85 (default = [0, 0, 0], black). 86 (list with three atoms) 87 \ selectedAtoms List of selected atoms (list of int values) 88 \ showRigidBodies Flag to highlight rigid body placement 89 \ sizeH Size ratio for H atoms (float) 90 \ bondRadius Size of binds in A (float) 91 \ atomPtrs ? (list) 92 \ viewPoint list of lists. First item in list is [x,y,z] 93 in fractional coordinates for the center of 94 the plot. Second item ?. 95 \ showHydrogen Flag to control plotting of H atoms. 96 \ unitCellBox Flag to control display of the unit cell. 97 \ ellipseProb Probability limit for display of thermal 98 ellipsoids in % (float). 99 \ vdwScale Multiplier of van der Waals radius for 100 display of vdW spheres. 101 \ Atoms A list of lists with an entry for each atom 102 that is plotted. 103 \ Zstep Step to de/increase Z-clip (float) 104 \ Quaternion Viewing quaternion (4 element np.array) 105 \ radiusFactor Distance ratio for searching for bonds. ? Bonds 106 are located that are within r(Ra+Rb) and (Ra+Rb)/r 107 where Ra and Rb are the atomic radii. 108 \ oldxy ? (list with two floats) 109 \ cameraPos Viewing position in A for plot (float) 110 \ depthFog ? (bool) 111 RBModels \ Rigid body assignments (note Rigid body definitions 112 are stored in their own main top-level tree entry.) 113 Pawley ref \ Pawley reflections 114 Histograms \ A dict of dicts. The key for the outer dict is 115 the histograms tied to this phase. The inner 116 dict contains the combined phase/histogram 117 parameters for items such as scale factors, 118 size and strain parameters. (dict) 119 MCSA \ Monte-Carlo simulated annealing parameters 120 ========== =============== ==================================================== 19 121 ''' 20 122 import wx … … 96 198 G2frame.dataFrame.CreateStatusBar() 97 199 G2frame.dataDisplay = G2gd.GSNoteBook(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize()) 98 200 G2frame.dataDisplay.gridList = [] # list of all grids in notebook 201 99 202 def SetupGeneral(): 100 203 generalData = data['General'] … … 961 1064 962 1065 def ChangeAtomCell(event): 963 1066 964 1067 def chkUij(Uij,CSI): #needs to do something!!! 965 1068 return Uij … … 1952 2055 else: 1953 2056 G2frame.dataFrame.Update() 1954 2057 1955 2058 FindBondsDraw() 1956 2059 drawAtoms.ClearSelection() … … 4833 4936 on a Phase data item window 4834 4937 ''' 4938 for page in G2frame.dataDisplay.gridList: # clear out all grids, forcing edits in progress to complete 4939 page.ClearGrid() 4835 4940 wx.Frame.Unbind(G2frame.dataFrame,wx.EVT_SIZE) # ignore size events during this routine 4836 4941 page = event.GetSelection() … … 4851 4956 for id in G2frame.dataFrame.ReImportMenuId: #loop over submenu items 4852 4957 G2frame.dataFrame.Bind(wx.EVT_MENU, OnReImport, id=id) 4853 4958 4854 4959 FillAtomsGrid(Atoms) 4855 4960 elif text == 'General': … … 4943 5048 4944 5049 wx.Frame.Unbind(G2frame.dataFrame,wx.EVT_SIZE) # ignore size events during this routine 5050 G2frame.dataDisplay.gridList = [] 4945 5051 General = wx.ScrolledWindow(G2frame.dataDisplay) 4946 5052 G2frame.dataDisplay.AddPage(General,'General') … … 4948 5054 G2frame.dataDisplay.AddPage(DData,'Data') 4949 5055 Atoms = G2gd.GSGrid(G2frame.dataDisplay) 5056 G2frame.dataDisplay.gridList.append(Atoms) 4950 5057 G2frame.dataDisplay.AddPage(Atoms,'Atoms') 4951 5058 drawOptions = wx.ScrolledWindow(G2frame.dataDisplay) 4952 5059 G2frame.dataDisplay.AddPage(drawOptions,'Draw Options') 4953 5060 drawAtoms = G2gd.GSGrid(G2frame.dataDisplay) 5061 G2frame.dataDisplay.gridList.append(drawAtoms) 4954 5062 G2frame.dataDisplay.AddPage(drawAtoms,'Draw Atoms') 4955 5063 RigidBodies = wx.ScrolledWindow(G2frame.dataDisplay) 4956 5064 G2frame.dataDisplay.AddPage(RigidBodies,'RB Models') 4957 5065 MapPeaks = G2gd.GSGrid(G2frame.dataDisplay) 5066 G2frame.dataDisplay.gridList.append(MapPeaks) 4958 5067 G2frame.dataDisplay.AddPage(MapPeaks,'Map peaks') 4959 5068 MCSA = wx.ScrolledWindow(G2frame.dataDisplay) … … 4962 5071 G2frame.dataDisplay.AddPage(Texture,'Texture') 4963 5072 G2frame.PawleyRefl = G2gd.GSGrid(G2frame.dataDisplay) 5073 G2frame.dataDisplay.gridList.append(G2frame.PawleyRefl) 4964 5074 G2frame.dataDisplay.AddPage(G2frame.PawleyRefl,'Pawley reflections') 4965 5075 -
trunk/GSASIIspc.py
r939 r941 1 1 # -*- coding: utf-8 -*- 2 ''' 2 """ 3 3 *GSASIIspc: Space group module* 4 4 ------------------------------- 5 5 6 Space group interpretion routines 7 ''' 6 Space group interpretation routines. 7 8 Space groups are interpreted and the information is placed in a SGdata object, 9 which is a dict with these keys: 10 11 .. tabularcolumns:: |l|p{4.5in}| 12 13 ========== ==================================================== 14 key explaination 15 ========== ==================================================== 16 SpGrp space group symbol (str) 17 Laue one of the following 14 Laue classes: 18 -1, 2/m, mmm, 4/m, 4/mmm, 3R, 19 3mR, 3, 3m1, 31m, 6/m, 6/mmm, m3, m3m (str) 20 SGInv True if centrosymmetric, False if not (bool) 21 SGLatt Lattice centering type. Will be one of 22 P, A, B, C, I, F, R (str) 23 SGUniq unique axis if monoclinic. Will be 24 a, b, or c for monoclinic space groups. 25 Will be blank for non-monoclinic. (str) 26 SGCen Symmetry cell centering vectors. A (n,3) np.array 27 of centers. Will always have at least one row: 28 ``np.array([[0, 0, 0]])`` 29 SGOps symmetry operations as a list in form 30 [[M1,T1],[M2,T2,...] where Mn is a 3x3 np.array 31 and T is a length 3 np.array. 32 Atom coordinates are transformed where the 33 Asymmetric unit coordinates [X=(x,y,z)] are 34 transformed using ``M*X+T ==> X'`` 35 SGSys symmetry unit cell: type one of 36 'triclinic', 'monoclinic', 'orthorhombic', 37 'tetragonal', 'rhombohedral', 'trigonal', 38 'hexagonal', 'cubic' (str) 39 SGPolax Axes for space group polarity. Will be one of 40 '', 'x', 'y', 'x y', 'z', 'x z', 'y z', 41 'xyz'. In the case where axes are arbitrary 42 '111' is used (P 1, and ?). 43 ========== ==================================================== 44 45 46 """ 8 47 ########### SVN repository information ################### 9 48 # $Date$ -
trunk/exports/G2cif.py
r938 r941 25 25 def WriteCIFitem(name,value=''): 26 26 if value: 27 if "\n" in value or len(value) +len(name)+4> 70:27 if "\n" in value or len(value)> 70: 28 28 if name.strip(): print name 29 29 print '; '+value 30 30 print '; ' 31 31 elif " " in value: 32 print name,' ','"' + str(value) + '"' 32 if len(name)+len(value) > 65: 33 print name,'\n ','"' + str(value) + '"' 34 else: 35 print name,' ','"' + str(value) + '"' 33 36 else: 34 print name,' ',value 37 if len(name)+len(value) > 65: 38 print name,'\n ',value 39 else: 40 print name,' ',value 35 41 else: 36 42 print name … … 48 54 '''TODO: Write out overall refinement information 49 55 ''' 56 WriteCIFitem('_pd_proc_info_datetime', self.CIFdate) 57 WriteCIFitem('_pd_calc_method', 'Rietveld Refinement') 50 58 #WriteCIFitem('_refine_ls_shift/su_max',DAT1) 51 59 #WriteCIFitem('_refine_ls_shift/su_mean',DAT2) … … 63 71 # _refine_ls_restrained_S_all 64 72 # _refine_ls_restrained_S_obs 73 65 74 # include an overall profile r-factor, if there is more than one powder histogram 66 75 if self.npowder > 1: 67 WriteCIFitem(' # Overall powder R-factors')76 WriteCIFitem('\n# OVERALL POWDER R-FACTORS') 68 77 #WriteCIFitem('_pd_proc_ls_prof_R_factor',TEXT(11:20)) 69 78 #WriteCIFitem('_pd_proc_ls_prof_wR_factor',TEXT(1:10)) … … 96 105 97 106 def WritePhaseInfo(phasenam): 107 # see writepha.for 98 108 print 'TODO: phase info for',phasenam,'goes here' 99 phasedict = self.GroupedParms['Phases'][phasenam] # pointer to current phase info 100 print phasedict.keys() 101 # see WRITEPHASE 109 # THINK: how to select publication flags for distances/angles? 110 phasedict = self.GroupedParms['Phases'][phasenam] # pointer to current phase info 111 WriteCIFitem('_pd_phase_name', phasenam) 112 text = '?' 113 for lbl in 'a','b','c': 114 WriteCIFitem('_cell_length_'+lbl,text) 115 for lbl in 'alpha','beta ','gamma': 116 WriteCIFitem('_cell_angle_'+lbl,text) 117 118 WriteCIFitem('_cell_volume',text) 119 120 #print phasedict['Histograms'] 121 # for key in phasedict['General']: 122 # print key,'=',phasedict['General'][key] 123 # print phasedict['pId'] 124 125 #NSYS = (1,2,3,4,4,5,5,5,5,5,6,6,7,7) 126 #SYST = ('','triclinic','monoclinic','orthorhombic','tetragonal','trigonal ','hexagonal','cubic') 127 128 WriteCIFitem('_symmetry_cell_setting', 129 phasedict['General']['SGData']['SGSys']) 130 131 spacegroup = phasedict['General']['SGData']['SpGrp'].strip() 132 # regularize capitalization and remove trailing H/R 133 spacegroup = spacegroup[0].upper() + spacegroup[1:].lower().rstrip('rh ') 134 WriteCIFitem('_symmetry_space_group_name_H-M',spacegroup) 135 # generate symmetry operations including centering and center of symmetry 136 WriteCIFitem('loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz') 137 138 # loop over histogram(s) used in this phase 139 if not oneblock: 140 # pointers to histograms used in this phase 141 histlist = [] 142 for hist in self.GroupedParms['Phases'][phasenam]['Histograms']: 143 if self.GroupedParms['Phases'][phasenam]['Histograms'][hist]['Use']: 144 if phasebyhistDict.get(hist): 145 phasebyhistDict[hist].append(phasenam) 146 else: 147 phasebyhistDict[hist] = [phasenam,] 148 blockid = datablockidDict.get(hist) 149 if not blockid: 150 print "Internal error: no block for data. Phase "+str( 151 phasenam)+" histogram "+str(hist) 152 histlist = [] 153 break 154 histlist.append(blockid) 155 156 if len(histlist) == 0: 157 WriteCIFitem('# Note: phase has no associated data') 158 else: 159 WriteCIFitem('loop_ _pd_block_diffractogram_id') 160 for hist in histlist: 161 WriteCIFitem('',hist) 162 # TODO: sample/histogram profile information and other "HAP" info should be 163 # reported in this loop, such as 164 # _pd_proc_ls_pref_orient_corr 165 # _pd_proc_ls_profile_function 166 #txt = ' Spherical Harmonic ODF' + '\n spherical harmonic order='+'?' 167 #IF ( ISAMSYM.EQ.1 ) THEN 168 #txt += '\n No sample symmetry' 169 #ELSE IF ( ISAMSYM.EQ.2 ) THEN 170 #txt += ' The sample symmetry is: 2/m (shear texture)' 171 #ELSE IF ( ISAMSYM.EQ.3 ) THEN 172 #txt += ' The sample symmetry is: mmm (rolling texture)' 173 #ELSE IF ( ISAMSYM.EQ.0 ) THEN 174 #txt += ' The sample symmetry is: cylindrical (fiber texture)' 175 #WriteCIFitem('_pd_proc_ls_pref_orient_corr',txt) 176 else: 177 # report all profile information here (include instrumental) 178 # _pd_proc_ls_pref_orient_corr 179 # _pd_proc_ls_profile_function 180 pass 181 182 WriteCIFitem('\n# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS') 183 184 WriteCIFitem('loop_ '+ 185 '\n\t_atom_site_type_symbol'+ 186 '\n\t_atom_site_label'+ 187 '\n\t_atom_site_fract_x'+ 188 '\n\t_atom_site_fract_y'+ 189 '\n\t_atom_site_fract_z'+ 190 '\n\t_atom_site_occupancy'+ 191 '\n\t_atom_site_thermal_displace_type'+ 192 '\n\t_atom_site_U_iso_or_equiv'+ 193 '\n\t_atom_site_symmetry_multiplicity') 194 195 WriteCIFitem('loop_' + '\n\t_atom_site_aniso_label' + 196 '\n\t_atom_site_aniso_U_11' + '\n\t_atom_site_aniso_U_12' + 197 '\n\t_atom_site_aniso_U_13' + '\n\t_atom_site_aniso_U_22' + 198 '\n\t_atom_site_aniso_U_23' + '\n\t_atom_site_aniso_U_33') 199 200 # process the chemical formula: pick a Z value & generate molecular weight 201 # find the maximum possible Z value 202 203 # order the elements in "Hill" order: C, H, D, T & alphabetical or alphabetical 204 if not oneblock: # in single block, this is combined with the scattering factors 205 WriteCIFitem('loop_ _atom_type_symbol _atom_type_number_in_cell') 206 207 WriteCIFitem('# If you change Z, be sure to change all 3 of the following') 208 WriteCIFitem( '_chemical_formula_sum',text) 209 #WRITE(TEXT,'(F15.2)') ATMASS 210 WriteCIFitem( '_chemical_formula_weight',text) 211 #WRITE(TEXT,'(I4)') Z 212 WriteCIFitem( '_cell_formula_units_Z',text) 213 214 #C now loop over interatomic distances for this phase 215 WriteCIFitem('\n# MOLECULAR GEOMETRY') 216 WriteCIFitem('loop_' + 217 '\n\t_geom_bond_atom_site_label_1' + 218 '\n\t_geom_bond_atom_site_label_2' + 219 '\n\t_geom_bond_distance' + 220 '\n\t_geom_bond_site_symmetry_1' + 221 '\n\t_geom_bond_site_symmetry_2' + 222 '\n\t_geom_bond_publ_flag') 223 224 #C now loop over interatomic angles for this phase 225 WriteCIFitem('loop_' + 226 '\n\t_geom_angle_atom_site_label_1' + 227 '\n\t_geom_angle_atom_site_label_2' + 228 '\n\t_geom_angle_atom_site_label_3' + 229 '\n\t_geom_angle' + 230 '\n\t_geom_angle_site_symmetry_1' + 231 '\n\t_geom_angle_site_symmetry_2' + 232 '\n\t_geom_angle_site_symmetry_3' + 233 '\n\t_geom_angle_publ_flag') 102 234 103 235 def WritePowderData(histlbl): 236 text = '?' 104 237 histblk = self.GroupedParms['PWDR'][histlbl] 105 238 print 'TODO: powder here data for',histblk["Sample Parameters"]['InstrName'] 106 # see WRPOWDHIST & WRREFLIST 107 239 # see wrpowdhist.for & wrreflist.for 240 241 refprx = '_refln.' # mm 242 refprx = '_refln_' # normal 243 244 if not oneblock: 245 if not phasebyhistDict.get(histlbl): 246 WriteCIFitem('\n# No phases associated with this data set') 247 else: 248 WriteCIFitem('\n# PHASE TABLE') 249 WriteCIFitem('loop_' + 250 '\n\t_pd_phase_id' + 251 '\n\t_pd_phase_block_id' + 252 '\n\t_pd_phase_mass_%') 253 for phasenam in phasebyhistDict.get(histlbl): 254 pass 255 256 WriteCIFitem('\n# SCATTERING FACTOR INFO') 257 WriteCIFitem('_diffrn_radiation_wavelength' ,text) 258 #WriteCIFitem('_diffrn_radiation_type',text) 259 #C always assume Ka1 & Ka2 if two wavelengths are present 260 #WriteCIFitem('loop_' + 261 # '\n\t_diffrn_radiation_wavelength' + 262 # '\n\t_diffrn_radiation_wavelength_wt' + 263 # '\n\t_diffrn_radiation_type' + 264 # '\n\t_diffrn_radiation_wavelength_id') 265 #WRITE LAM1,1.0,'K\\a~1~',1, LAM2,ratio,'K\\a~2~',2 266 267 WriteCIFitem('_pd_proc_ls_prof_R_factor','?') 268 WriteCIFitem('_pd_proc_ls_prof_wR_factor','?') 269 WriteCIFitem('_pd_proc_ls_prof_wR_expected','?') 270 WriteCIFitem('_refine_ls_R_Fsqd_factor','?') 271 272 #WriteCIFitem('_pd_meas_2theta_fixed',text) 273 WriteCIFitem('_diffrn_radiation_probe','x-ray') 274 WriteCIFitem('_diffrn_radiation_probe','neutron') 275 WriteCIFitem('_diffrn_radiation_polarisn_ratio','?') 276 277 WriteCIFitem('loop_ _atom_type_symbol') 278 if oneblock: 279 WriteCIFitem(' _atom_type_number_in_cell') 280 #IF (HTYP(2:2) .eq. 'X' .AND. HTYP(3:3) .ne. 'E') THEN 281 WriteCIFitem(' _atom_type_scat_dispersion_real') 282 WriteCIFitem(' _atom_type_scat_dispersion_imag') 283 for lbl in ('a1','a2','a3', 'a4', 'b1', 'b2', 'b3', 'b4', 'c'): 284 WriteCIFitem(' _atom_type_scat_Cromer_Mann_'+lbl) 285 #ELSEIF (HTYP(2:2) .eq. 'N') THEN 286 WriteCIFitem(' _atom_type_scat_length_neutron') 287 #ENDIF 288 WriteCIFitem(' _atom_type_scat_source') 289 290 #C document the background function used 291 WriteCIFitem('_pd_proc_ls_background_function','?') 292 293 WriteCIFitem('_exptl_absorpt_process_details','?') 294 WriteCIFitem('_exptl_absorpt_correction_T_min','?') 295 WriteCIFitem('_exptl_absorpt_correction_T_max','?') 296 #C extinction 297 #WRITE(IUCIF,'(A)') '# Extinction correction' 298 #CALL WRVAL(IUCIF,'_gsas_exptl_extinct_corr_T_min',TEXT(1:10)) 299 #CALL WRVAL(IUCIF,'_gsas_exptl_extinct_corr_T_max',TEXT(11:20)) 300 301 if not oneblock: 302 # instrumental profile terms go here 303 WriteCIFitem('_pd_proc_ls_profile_function','?') 304 305 WriteCIFitem('\n# STRUCTURE FACTOR TABLE') 306 WriteCIFitem('loop_' + 307 '\n\t' + refprx + 'index_h' + 308 '\n\t' + refprx + 'index_k' + 309 '\n\t' + refprx + 'index_l' + 310 '\n\t_pd_refln_wavelength_id' + 311 '\n\t_pd_refln_phase_id' + 312 '\n\t' + refprx + 'status' + 313 '\n\t' + refprx + 'F_squared_meas' + 314 '\n\t' + refprx + 'F_squared_sigma' + 315 '\n\t' + refprx + 'F_squared_calc' + 316 '\n\t' + refprx + 'phase_calc' + 317 '\n\t_pd_refln_d_spacing' + 318 '\n\t_gsas_i100_meas') 319 320 WriteCIFitem('_reflns_number_total', text) 321 WriteCIFitem('_reflns_limit_h_min', text) 322 WriteCIFitem('_reflns_limit_h_max', text) 323 WriteCIFitem('_reflns_limit_k_min', text) 324 WriteCIFitem('_reflns_limit_k_max', text) 325 WriteCIFitem('_reflns_limit_l_min', text) 326 WriteCIFitem('_reflns_limit_l_max', text) 327 WriteCIFitem('_reflns_d_resolution_high', text) 328 WriteCIFitem('_reflns_d_resolution_low', text) 329 330 WriteCIFitem('\n# POWDER DATA TABLE') 331 # is data fixed step? 332 fixedstep = False 333 # are ESDs sqrt(I) 334 countsdata = False 335 zero = 0.01 336 if fixedstep: 337 WriteCIFitem('_pd_meas_2theta_range_min', text) 338 WriteCIFitem('_pd_meas_2theta_range_max', text) 339 WriteCIFitem('_pd_meas_2theta_range_inc', text) 340 # zero correct 341 if zero != 0.0: 342 WriteCIFitem('_pd_proc_2theta_range_min', text) 343 WriteCIFitem('_pd_proc_2theta_range_max', text) 344 WriteCIFitem('_pd_proc_2theta_range_inc', text) 345 WriteCIFitem('loop_' + 346 '\n\t_pd_proc_d_spacing') 347 #'_pd_meas_time_of_flight' 348 if not fixedstep: 349 if zero != 0.0: 350 WriteCIFitem('\t_pd_proc_2theta_corrected') 351 else: 352 WriteCIFitem('\t_pd_meas_2theta_scan') 353 if countsdata: 354 WriteCIFitem('\t_pd_meas_counts_total') 355 else: 356 WriteCIFitem('\t_pd_meas_intensity_total') 357 WriteCIFitem('\t_pd_proc_ls_weight') 358 WriteCIFitem('\t_pd_proc_intensity_bkg_calc') 359 WriteCIFitem('\t_pd_calc_intensity_total') 360 if zero != 0.0: 361 WriteCIFitem('_pd_proc_number_of_points', text) 362 else: 363 WriteCIFitem('_pd_meas_number_of_points', text) 364 108 365 def WriteSingleXtalData(histlbl): 109 366 histblk = self.GroupedParms['HKLF'][histlbl] 110 367 print 'TODO: single xtal here data for',histblk["Instrument Parameters"][0]['InstrName'] 111 # see WRREFLIST 112 368 # see wrreflist.for 369 refprx = '_refln.' # mm 370 refprx = '_refln_' # normal 371 372 WriteCIFitem('\n# STRUCTURE FACTOR TABLE') 373 WriteCIFitem('loop_' + 374 '\n\t' + refprx + 'index_h' + 375 '\n\t' + refprx + 'index_k' + 376 '\n\t' + refprx + 'index_l' + 377 '\n\t' + refprx + 'status' + 378 '\n\t' + refprx + 'F_squared_meas' + 379 '\n\t' + refprx + 'F_squared_sigma' + 380 '\n\t' + refprx + 'F_squared_calc' + 381 '\n\t' + refprx + 'phase_calc') 382 WriteCIFitem('_reflns_number_total', text) 383 WriteCIFitem('_reflns_number_observed', text) 384 WriteCIFitem('_reflns_limit_h_min', text) 385 WriteCIFitem('_reflns_limit_h_max', text) 386 WriteCIFitem('_reflns_limit_k_min', text) 387 WriteCIFitem('_reflns_limit_k_max', text) 388 WriteCIFitem('_reflns_limit_l_min', text) 389 WriteCIFitem('_reflns_limit_l_max', text) 390 WriteCIFitem('_reflns_d_resolution_high', text) 391 WriteCIFitem('_reflns_d_resolution_low', text) 392 393 #============================================================ 113 394 # the export process starts here 114 395 self.loadTree() … … 273 554 WriteCIFitem('data_'+str(self.CIFname)+'_overall') 274 555 WriteOverall() 275 WriteCIFitem('# pointers to phase and histogram blocks') 276 # loop over future phase blocks 556 #============================================================ 557 WriteCIFitem('# POINTERS TO PHASE AND HISTOGRAM BLOCKS') 558 datablockidDict = {} # save block names here -- N.B. check for conflicts between phase & hist names (unlikely!) 559 # loop over phase blocks 277 560 if self.nphase > 1: 278 561 loopprefix = '' … … 280 563 else: 281 564 loopprefix = '_pd_phase_block_id' 565 282 566 for i,phasenam in enumerate(sorted(self.GroupedParms['Phases'].keys())): 283 WriteCIFitem(loopprefix,284 str(self.CIFdate) + "|" + str(self.CIFname) + "|" +285 'phase_'+ str(i) + '|' + str(self.shortauthorname))286 # loop over future data blocks, create and save block names567 datablockidDict[phasenam] = (str(self.CIFdate) + "|" + str(self.CIFname) + "|" + 568 'phase_'+ str(i+1) + '|' + str(self.shortauthorname)) 569 WriteCIFitem(loopprefix,datablockidDict[phasenam]) 570 # loop over data blocks 287 571 i = 0 288 datablockidDict = {}289 572 if self.npowder + self.nsingle > 1: 290 573 loopprefix = '' 291 WriteCIFitem('loop_ _pd_block_diffractogram phase_id')574 WriteCIFitem('loop_ _pd_block_diffractogram_id') 292 575 else: 293 576 loopprefix = '_pd_block_diffractogram_id' … … 302 585 instnam = histblk["Instrument Parameters"][0]['InstrName'] 303 586 instnam = instnam.replace(' ','') 587 if datablockidDict.get(key1): 588 print "Error: histogram name is duplicated: ",key1 589 return 304 590 datablockidDict[key1] = (str(self.CIFdate) + "|" + str(self.CIFname) + "|" + 305 591 str(self.shortauthorname) + "|" + … … 307 593 WriteCIFitem(loopprefix,datablockidDict[key1]) 308 594 #============================================================ 309 # export phase information 310 for i,phasenam in enumerate(sorted(self.GroupedParms['Phases'].keys())): 595 # loop over phases, exporting them 596 phasebyhistDict = {} # create a cross-reference to phases by histogram 597 for j,phasenam in enumerate(sorted(self.GroupedParms['Phases'].keys())): 598 i = j + 1 311 599 WriteCIFitem('\ndata_'+self.CIFname+"_phase_"+str(i)) 312 600 print "debug, processing ",phasenam 313 601 WriteCIFitem('# Information for phase '+str(i)) 314 WriteCIFitem('_pd_block_id', 315 str(self.CIFdate) + "|" + str(self.CIFname) + "|" + 316 'phase_'+ str(i) + '|' + str(self.shortauthorname)) 317 # pointers to histograms used in this phase 318 histlist = [] 319 for hist in self.GroupedParms['Phases'][phasenam]['Histograms']: 320 if self.GroupedParms['Phases'][phasenam]['Histograms'][hist]['Use']: 321 blockid = datablockidDict.get(hist) 322 if not blockid: 323 print "Internal error: no block for data. Phase "+str( 324 phasenam)+" histogram "+str(hist) 325 histlist = [] 326 break 327 histlist.append(blockid) 328 if len(histlist) == 0: 329 WriteCIFitem('# Note: phase has no associated data') 330 elif len(histlist) == 1: 331 WriteCIFitem('_pd_block_diffractogram_id',histlist[0]) 332 else: 333 WriteCIFitem('loop_ _pd_block_diffractogram_id') 334 for hist in histlist: 335 WriteCIFitem('',hist) 602 WriteCIFitem('_pd_block_id',datablockidDict[phasenam]) 336 603 # report the phase 337 604 WritePhaseTemplate() … … 339 606 340 607 #============================================================ 341 # loop over histograms 608 # loop over histograms, exporting them 609 i = 0 342 610 for key in self.GroupedParms: 343 611 if key == 'Phases': continue … … 346 614 histblk = self.GroupedParms[key][key1] 347 615 if key == "PWDR": 348 WriteCIFitem('\ndata_'+self.CIFname+"_p _"+str(i))616 WriteCIFitem('\ndata_'+self.CIFname+"_pwd_"+str(i)) 349 617 elif key == "HKLF": 350 WriteCIFitem('\ndata_'+self.CIFname+"_s _"+str(i))618 WriteCIFitem('\ndata_'+self.CIFname+"_sx_"+str(i)) 351 619 WriteCIFitem('# Information for histogram '+str(i)+': '+ 352 620 key1) … … 358 626 WriteSnglXtalTemplate() 359 627 WriteSingleXtalData(key1) 628 629 # TODO: how to report _pd_proc_ls_peak_cutoff? 360 630 WriteCIFitem('#--' + 15*'eof--' + '#') 631 -
trunk/sphinxdocs/build/html/GSASIIGUI.html
r939 r941 63 63 (pages displayed in response to some phase tabs are done in other modules, 64 64 such as GSASIIddata.)</p> 65 <p>Phase information is stored in the GSAS-II data tree as children of the 66 Phases item in a dict with keys:</p> 67 <table border="1" class="docutils"> 68 <colgroup> 69 <col width="13%" /> 70 <col width="19%" /> 71 <col width="68%" /> 72 </colgroup> 73 <thead valign="bottom"> 74 <tr class="row-odd"><th class="head">key</th> 75 <th class="head">sub-key</th> 76 <th class="head">explaination</th> 77 </tr> 78 </thead> 79 <tbody valign="top"> 80 <tr class="row-even"><td>General</td> 81 <td></td> 82 <td>Overall information for the phase (dict)</td> 83 </tr> 84 <tr class="row-odd"><td></td> 85 <td>AtomPtrs</td> 86 <td>? (list)</td> 87 </tr> 88 <tr class="row-even"><td></td> 89 <td>F000X</td> 90 <td>x-ray F(000) intensity (float)</td> 91 </tr> 92 <tr class="row-odd"><td></td> 93 <td>F000N</td> 94 <td>neutron F(000) intensity (float)</td> 95 </tr> 96 <tr class="row-even"><td></td> 97 <td>Mydir</td> 98 <td>directory of current .gpx file (str)</td> 99 </tr> 100 <tr class="row-odd"><td></td> 101 <td>MCSA controls</td> 102 <td>?</td> 103 </tr> 104 <tr class="row-even"><td></td> 105 <td>Cell</td> 106 <td>List with 7 items: cell refinement flag (bool) 107 a, b, c, (Angstrom, float) 108 alpha, beta & gamma (degrees, float)</td> 109 </tr> 110 <tr class="row-odd"><td></td> 111 <td>Type</td> 112 <td>for now ‘nuclear’ (str)</td> 113 </tr> 114 <tr class="row-even"><td></td> 115 <td>Map</td> 116 <td>dict of map parameters</td> 117 </tr> 118 <tr class="row-odd"><td></td> 119 <td>SH Texture</td> 120 <td>dict of spherical harmonic preferred orientation 121 parameters</td> 122 </tr> 123 <tr class="row-even"><td></td> 124 <td>Isotope</td> 125 <td>dict of isotopes for each atom type</td> 126 </tr> 127 <tr class="row-odd"><td></td> 128 <td>Isotopes</td> 129 <td>dict of scattering lengths for each isotope 130 combination for each element in phase</td> 131 </tr> 132 <tr class="row-even"><td></td> 133 <td>Name</td> 134 <td>phase name (str)</td> 135 </tr> 136 <tr class="row-odd"><td></td> 137 <td>SGData</td> 138 <td>Space group details, 139 as defined in <a class="reference internal" href="GSASIIutil.html#module-GSASIIspc" title="GSASIIspc"><tt class="xref py py-mod docutils literal"><span class="pre">GSASIIspc</span></tt></a></td> 140 </tr> 141 <tr class="row-even"><td></td> 142 <td>Pawley neg wt</td> 143 <td>Restraint value for negative Pawley intensities 144 (float)</td> 145 </tr> 146 <tr class="row-odd"><td></td> 147 <td>Flip</td> 148 <td>Charge flip controls dict?</td> 149 </tr> 150 <tr class="row-even"><td></td> 151 <td>Data plot type</td> 152 <td>?</td> 153 </tr> 154 <tr class="row-odd"><td></td> 155 <td>Mass</td> 156 <td>Mass of unit cell contents in g/mm**3</td> 157 </tr> 158 <tr class="row-even"><td></td> 159 <td>POhkl</td> 160 <td>March-Dollase preferred orientation direction</td> 161 </tr> 162 <tr class="row-odd"><td></td> 163 <td>Z</td> 164 <td>?</td> 165 </tr> 166 <tr class="row-even"><td></td> 167 <td>vdWRadii</td> 168 <td>?</td> 169 </tr> 170 <tr class="row-odd"><td></td> 171 <td>Color</td> 172 <td>Colors for atoms (list of (r,b,g) triplets)</td> 173 </tr> 174 <tr class="row-even"><td></td> 175 <td>AtomTypes</td> 176 <td>List of atom types</td> 177 </tr> 178 <tr class="row-odd"><td></td> 179 <td>AtomMass</td> 180 <td>List of masses for atoms</td> 181 </tr> 182 <tr class="row-even"><td></td> 183 <td>doPawley</td> 184 <td>Flag for Pawley intensity extraction (bool)</td> 185 </tr> 186 <tr class="row-odd"><td></td> 187 <td>NoAtoms</td> 188 <td>Number of atoms per unit cell of each type (dict)</td> 189 </tr> 190 <tr class="row-even"><td></td> 191 <td>Pawley dmin</td> 192 <td>maximum Q (as d-space) to use for Pawley 193 extraction (float)</td> 194 </tr> 195 <tr class="row-odd"><td></td> 196 <td>BondRadii</td> 197 <td>Radius for each atom used to compute 198 interatomic distances (list of floats)</td> 199 </tr> 200 <tr class="row-even"><td></td> 201 <td>AngleRadii</td> 202 <td>Radius for each atom used to compute 203 interatomic angles (list of floats)</td> 204 </tr> 205 <tr class="row-odd"><td>ranId</td> 206 <td></td> 207 <td>unique random number Id for phase (int)</td> 208 </tr> 209 <tr class="row-even"><td>pId</td> 210 <td></td> 211 <td>? (int)</td> 212 </tr> 213 <tr class="row-odd"><td>Atoms</td> 214 <td></td> 215 <td>Atoms in phase as a list of lists. The outer list 216 is for each atom, the inner list contains 18 217 items: 218 0) atom label, 1) the atom type, 219 2) the refinement flags, 3-6) x, y, z, frac 220 7) site symmetry, 8) site multiplicity, 221 9) ‘I’ or ‘A’ for iso/anisotropic, 222 10) Uiso, 10-16) Uij, 16) unique Id #. 223 (list of lists)</td> 224 </tr> 225 <tr class="row-even"><td>Drawing</td> 226 <td></td> 227 <td>Display parameters (dict)</td> 228 </tr> 229 <tr class="row-odd"><td></td> 230 <td>ballScale</td> 231 <td>Size of spheres in ball-and-stick display (float)</td> 232 </tr> 233 <tr class="row-even"><td></td> 234 <td>bondList</td> 235 <td>dict with bonds</td> 236 </tr> 237 <tr class="row-odd"><td></td> 238 <td>contourLevel</td> 239 <td>? (float)</td> 240 </tr> 241 <tr class="row-even"><td></td> 242 <td>showABC</td> 243 <td>Flag to show view point triplet (bool). True=show.</td> 244 </tr> 245 <tr class="row-odd"><td></td> 246 <td>viewDir</td> 247 <td>cartesian viewing direction (np.array with three 248 elements)</td> 249 </tr> 250 <tr class="row-even"><td></td> 251 <td>Zclip</td> 252 <td>clipping distance in A (float)</td> 253 </tr> 254 <tr class="row-odd"><td></td> 255 <td>backColor</td> 256 <td>background for plot as and R,G,B triplet 257 (default = [0, 0, 0], black). 258 (list with three atoms)</td> 259 </tr> 260 <tr class="row-even"><td></td> 261 <td>selectedAtoms</td> 262 <td>List of selected atoms (list of int values)</td> 263 </tr> 264 <tr class="row-odd"><td></td> 265 <td>showRigidBodies</td> 266 <td>Flag to highlight rigid body placement</td> 267 </tr> 268 <tr class="row-even"><td></td> 269 <td>sizeH</td> 270 <td>Size ratio for H atoms (float)</td> 271 </tr> 272 <tr class="row-odd"><td></td> 273 <td>bondRadius</td> 274 <td>Size of binds in A (float)</td> 275 </tr> 276 <tr class="row-even"><td></td> 277 <td>atomPtrs</td> 278 <td>? (list)</td> 279 </tr> 280 <tr class="row-odd"><td></td> 281 <td>viewPoint</td> 282 <td>list of lists. First item in list is [x,y,z] 283 in fractional coordinates for the center of 284 the plot. Second item ?.</td> 285 </tr> 286 <tr class="row-even"><td></td> 287 <td>showHydrogen</td> 288 <td>Flag to control plotting of H atoms.</td> 289 </tr> 290 <tr class="row-odd"><td></td> 291 <td>unitCellBox</td> 292 <td>Flag to control display of the unit cell.</td> 293 </tr> 294 <tr class="row-even"><td></td> 295 <td>ellipseProb</td> 296 <td>Probability limit for display of thermal 297 ellipsoids in % (float).</td> 298 </tr> 299 <tr class="row-odd"><td></td> 300 <td>vdwScale</td> 301 <td>Multiplier of van der Waals radius for 302 display of vdW spheres.</td> 303 </tr> 304 <tr class="row-even"><td></td> 305 <td>Atoms</td> 306 <td>A list of lists with an entry for each atom 307 that is plotted.</td> 308 </tr> 309 <tr class="row-odd"><td></td> 310 <td>Zstep</td> 311 <td>Step to de/increase Z-clip (float)</td> 312 </tr> 313 <tr class="row-even"><td></td> 314 <td>Quaternion</td> 315 <td>Viewing quaternion (4 element np.array)</td> 316 </tr> 317 <tr class="row-odd"><td></td> 318 <td>radiusFactor</td> 319 <td>Distance ratio for searching for bonds. ? Bonds 320 are located that are within r(Ra+Rb) and (Ra+Rb)/r 321 where Ra and Rb are the atomic radii.</td> 322 </tr> 323 <tr class="row-even"><td></td> 324 <td>oldxy</td> 325 <td>? (list with two floats)</td> 326 </tr> 327 <tr class="row-odd"><td></td> 328 <td>cameraPos</td> 329 <td>Viewing position in A for plot (float)</td> 330 </tr> 331 <tr class="row-even"><td></td> 332 <td>depthFog</td> 333 <td>? (bool)</td> 334 </tr> 335 <tr class="row-odd"><td>RBModels</td> 336 <td></td> 337 <td>Rigid body assignments (note Rigid body definitions 338 are stored in their own main top-level tree entry.)</td> 339 </tr> 340 <tr class="row-even"><td>Pawley ref</td> 341 <td></td> 342 <td>Pawley reflections</td> 343 </tr> 344 <tr class="row-odd"><td>Histograms</td> 345 <td></td> 346 <td>A dict of dicts. The key for the outer dict is 347 the histograms tied to this phase. The inner 348 dict contains the combined phase/histogram 349 parameters for items such as scale factors, 350 size and strain parameters. (dict)</td> 351 </tr> 352 <tr class="row-even"><td>MCSA</td> 353 <td></td> 354 <td>Monte-Carlo simulated annealing parameters</td> 355 </tr> 356 </tbody> 357 </table> 65 358 <dl class="function"> 66 359 <dt id="GSASIIphsGUI.UpdatePhaseData"> -
trunk/sphinxdocs/build/html/GSASIImath.html
r939 r941 59 59 <p>Routines for least-squares minimization and other stuff</p> 60 60 <dl class="function"> 61 <dt id="GSASIImath.AV2Q"> 62 <tt class="descclassname">GSASIImath.</tt><tt class="descname">AV2Q</tt><big>(</big><em>A</em>, <em>V</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#AV2Q"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.AV2Q" title="Permalink to this definition">¶</a></dt> 63 <dd><p>convert angle (radians) & vector to quaternion 64 q=r+ai+bj+ck</p> 65 </dd></dl> 66 67 <dl class="function"> 68 <dt id="GSASIImath.AVdeg2Q"> 69 <tt class="descclassname">GSASIImath.</tt><tt class="descname">AVdeg2Q</tt><big>(</big><em>A</em>, <em>V</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#AVdeg2Q"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.AVdeg2Q" title="Permalink to this definition">¶</a></dt> 70 <dd><p>convert angle (degrees) & vector to quaternion 71 q=r+ai+bj+ck</p> 72 </dd></dl> 73 74 <dl class="function"> 75 <dt id="GSASIImath.AtomTLS2UIJ"> 76 <tt class="descclassname">GSASIImath.</tt><tt class="descname">AtomTLS2UIJ</tt><big>(</big><em>atomData</em>, <em>atPtrs</em>, <em>Amat</em>, <em>rbObj</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#AtomTLS2UIJ"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.AtomTLS2UIJ" title="Permalink to this definition">¶</a></dt> 77 <dd><p>Needs a doc string; not used anywhere</p> 78 </dd></dl> 79 80 <dl class="function"> 81 <dt id="GSASIImath.AtomUij2TLS"> 82 <tt class="descclassname">GSASIImath.</tt><tt class="descname">AtomUij2TLS</tt><big>(</big><em>atomData</em>, <em>atPtrs</em>, <em>Amat</em>, <em>Bmat</em>, <em>rbObj</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#AtomUij2TLS"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.AtomUij2TLS" title="Permalink to this definition">¶</a></dt> 83 <dd><p>Needs a doc string; unfinished & not used</p> 84 </dd></dl> 85 86 <dl class="function"> 87 <dt id="GSASIImath.ChargeFlip"> 88 <tt class="descclassname">GSASIImath.</tt><tt class="descname">ChargeFlip</tt><big>(</big><em>data</em>, <em>reflData</em>, <em>pgbar</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#ChargeFlip"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.ChargeFlip" title="Permalink to this definition">¶</a></dt> 89 <dd><p>Needs a doc string</p> 90 </dd></dl> 91 92 <dl class="function"> 93 <dt id="GSASIImath.FillAtomLookUp"> 94 <tt class="descclassname">GSASIImath.</tt><tt class="descname">FillAtomLookUp</tt><big>(</big><em>atomData</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#FillAtomLookUp"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.FillAtomLookUp" title="Permalink to this definition">¶</a></dt> 95 <dd><p>Needs a doc string</p> 96 </dd></dl> 97 98 <dl class="function"> 99 <dt id="GSASIImath.FindAtomIndexByIDs"> 100 <tt class="descclassname">GSASIImath.</tt><tt class="descname">FindAtomIndexByIDs</tt><big>(</big><em>atomData</em>, <em>IDs</em>, <em>Draw=True</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#FindAtomIndexByIDs"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.FindAtomIndexByIDs" title="Permalink to this definition">¶</a></dt> 101 <dd><p>Needs a doc string</p> 102 </dd></dl> 103 104 <dl class="function"> 105 <dt id="GSASIImath.FourierMap"> 106 <tt class="descclassname">GSASIImath.</tt><tt class="descname">FourierMap</tt><big>(</big><em>data</em>, <em>reflData</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#FourierMap"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.FourierMap" title="Permalink to this definition">¶</a></dt> 107 <dd><p>Needs a doc string</p> 108 </dd></dl> 109 110 <dl class="function"> 111 <dt id="GSASIImath.GetAngleSig"> 112 <tt class="descclassname">GSASIImath.</tt><tt class="descname">GetAngleSig</tt><big>(</big><em>Oatoms</em>, <em>Atoms</em>, <em>Amat</em>, <em>SGData</em>, <em>covData={}</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#GetAngleSig"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.GetAngleSig" title="Permalink to this definition">¶</a></dt> 113 <dd><p>Needs a doc string</p> 114 </dd></dl> 115 116 <dl class="function"> 117 <dt id="GSASIImath.GetAtomCoordsByID"> 118 <tt class="descclassname">GSASIImath.</tt><tt class="descname">GetAtomCoordsByID</tt><big>(</big><em>pId</em>, <em>parmDict</em>, <em>AtLookup</em>, <em>indx</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#GetAtomCoordsByID"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.GetAtomCoordsByID" title="Permalink to this definition">¶</a></dt> 119 <dd><p>Needs a doc string</p> 120 </dd></dl> 121 122 <dl class="function"> 123 <dt id="GSASIImath.GetAtomItemsById"> 124 <tt class="descclassname">GSASIImath.</tt><tt class="descname">GetAtomItemsById</tt><big>(</big><em>atomData</em>, <em>atomLookUp</em>, <em>IdList</em>, <em>itemLoc</em>, <em>numItems=1</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#GetAtomItemsById"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.GetAtomItemsById" title="Permalink to this definition">¶</a></dt> 125 <dd><p>Needs a doc string</p> 126 </dd></dl> 127 128 <dl class="function"> 129 <dt id="GSASIImath.GetAtomsById"> 130 <tt class="descclassname">GSASIImath.</tt><tt class="descname">GetAtomsById</tt><big>(</big><em>atomData</em>, <em>atomLookUp</em>, <em>IdList</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#GetAtomsById"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.GetAtomsById" title="Permalink to this definition">¶</a></dt> 131 <dd><p>Needs a doc string</p> 132 </dd></dl> 133 134 <dl class="function"> 135 <dt id="GSASIImath.GetDATSig"> 136 <tt class="descclassname">GSASIImath.</tt><tt class="descname">GetDATSig</tt><big>(</big><em>Oatoms</em>, <em>Atoms</em>, <em>Amat</em>, <em>SGData</em>, <em>covData={}</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#GetDATSig"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.GetDATSig" title="Permalink to this definition">¶</a></dt> 137 <dd><p>Needs a doc string</p> 138 </dd></dl> 139 140 <dl class="function"> 141 <dt id="GSASIImath.GetDistSig"> 142 <tt class="descclassname">GSASIImath.</tt><tt class="descname">GetDistSig</tt><big>(</big><em>Oatoms</em>, <em>Atoms</em>, <em>Amat</em>, <em>SGData</em>, <em>covData={}</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#GetDistSig"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.GetDistSig" title="Permalink to this definition">¶</a></dt> 143 <dd><p>Needs a doc string</p> 144 </dd></dl> 145 146 <dl class="function"> 147 <dt id="GSASIImath.GetSHCoeff"> 148 <tt class="descclassname">GSASIImath.</tt><tt class="descname">GetSHCoeff</tt><big>(</big><em>pId</em>, <em>parmDict</em>, <em>SHkeys</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#GetSHCoeff"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.GetSHCoeff" title="Permalink to this definition">¶</a></dt> 149 <dd><p>Needs a doc string</p> 150 </dd></dl> 151 152 <dl class="function"> 153 <dt id="GSASIImath.GetTorsionSig"> 154 <tt class="descclassname">GSASIImath.</tt><tt class="descname">GetTorsionSig</tt><big>(</big><em>Oatoms</em>, <em>Atoms</em>, <em>Amat</em>, <em>SGData</em>, <em>covData={}</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#GetTorsionSig"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.GetTorsionSig" title="Permalink to this definition">¶</a></dt> 155 <dd><p>Needs a doc string</p> 156 </dd></dl> 157 158 <dl class="function"> 159 <dt id="GSASIImath.GetXYZDist"> 160 <tt class="descclassname">GSASIImath.</tt><tt class="descname">GetXYZDist</tt><big>(</big><em>xyz</em>, <em>XYZ</em>, <em>Amat</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#GetXYZDist"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.GetXYZDist" title="Permalink to this definition">¶</a></dt> 161 <dd><p>gets distance from position xyz to all XYZ, xyz & XYZ are np.array 162 and are in crystal coordinates; Amat is crystal to Cart matrix</p> 163 </dd></dl> 164 165 <dl class="function"> 166 <dt id="GSASIImath.HessianLSQ"> 167 <tt class="descclassname">GSASIImath.</tt><tt class="descname">HessianLSQ</tt><big>(</big><em>func</em>, <em>x0</em>, <em>Hess</em>, <em>args=()</em>, <em>ftol=1.49012e-08</em>, <em>xtol=1.49012e-08</em>, <em>maxcyc=0</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#HessianLSQ"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.HessianLSQ" title="Permalink to this definition">¶</a></dt> 168 <dd><p>Minimize the sum of squares of a set of equations.</p> 169 <div class="highlight-python"><pre> Nobs 170 x = arg min(sum(func(y)**2,axis=0)) 171 y=0</pre> 172 </div> 173 <table class="docutils field-list" frame="void" rules="none"> 174 <col class="field-name" /> 175 <col class="field-body" /> 176 <tbody valign="top"> 177 <tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple"> 178 <li><strong>func</strong> (<em>function</em>) – callable method or function 179 should take at least one (possibly length N vector) argument and 180 returns M floating point numbers.</li> 181 <li><strong>x0</strong> (<em>np.ndarray</em>) – The starting estimate for the minimization of length N</li> 182 <li><strong>Hess</strong> (<em>function</em>) – callable method or function 183 A required function or method to compute the weighted vector and Hessian for func. 184 It must be a symmetric NxN array</li> 185 <li><strong>args</strong> (<em>tuple</em>) – Any extra arguments to func are placed in this tuple.</li> 186 <li><strong>ftol</strong> (<em>float</em>) – Relative error desired in the sum of squares.</li> 187 <li><strong>xtol</strong> (<em>float</em>) – Relative error desired in the approximate solution.</li> 188 <li><strong>maxcyc</strong> (<em>int</em>) – The maximum number of cycles of refinement to execute, if -1 refine 189 until other limits are met (ftol, xtol)</li> 190 </ul> 191 </td> 192 </tr> 193 <tr class="field-even field"><th class="field-name">Returns :</th><td class="field-body"><p class="first">(x,cov_x,infodict) where</p> 194 <ul class="last"> 195 <li><p class="first">x : ndarray 196 The solution (or the result of the last iteration for an unsuccessful 197 call).</p> 198 </li> 199 <li><p class="first">cov_x : ndarray 200 Uses the fjac and ipvt optional outputs to construct an 201 estimate of the jacobian around the solution. <tt class="docutils literal"><span class="pre">None</span></tt> if a 202 singular matrix encountered (indicates very flat curvature in 203 some direction). This matrix must be multiplied by the 204 residual standard deviation to get the covariance of the 205 parameter estimates – see curve_fit.</p> 206 </li> 207 <li><p class="first">infodict : dict 208 a dictionary of optional outputs with the keys:</p> 209 <blockquote> 210 <div><ul class="simple"> 211 <li>‘fvec’ : the function evaluated at the output</li> 212 <li>‘num cyc’:</li> 213 <li>‘nfev’:</li> 214 <li>‘lamMax’:</li> 215 <li>‘psing’:</li> 216 </ul> 217 </div></blockquote> 218 </li> 219 </ul> 220 </td> 221 </tr> 222 </tbody> 223 </table> 224 </dd></dl> 225 226 <dl class="function"> 227 <dt id="GSASIImath.OmitMap"> 228 <tt class="descclassname">GSASIImath.</tt><tt class="descname">OmitMap</tt><big>(</big><em>data</em>, <em>reflData</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#OmitMap"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.OmitMap" title="Permalink to this definition">¶</a></dt> 229 <dd><p>Needs a doc string</p> 230 </dd></dl> 231 232 <dl class="function"> 233 <dt id="GSASIImath.PeaksEquiv"> 234 <tt class="descclassname">GSASIImath.</tt><tt class="descname">PeaksEquiv</tt><big>(</big><em>data</em>, <em>Ind</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#PeaksEquiv"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.PeaksEquiv" title="Permalink to this definition">¶</a></dt> 235 <dd><p>Needs a doc string</p> 236 </dd></dl> 237 238 <dl class="function"> 239 <dt id="GSASIImath.PeaksUnique"> 240 <tt class="descclassname">GSASIImath.</tt><tt class="descname">PeaksUnique</tt><big>(</big><em>data</em>, <em>Ind</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#PeaksUnique"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.PeaksUnique" title="Permalink to this definition">¶</a></dt> 241 <dd><p>Needs a doc string</p> 242 </dd></dl> 243 244 <dl class="function"> 245 <dt id="GSASIImath.Q2AV"> 246 <tt class="descclassname">GSASIImath.</tt><tt class="descname">Q2AV</tt><big>(</big><em>Q</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#Q2AV"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.Q2AV" title="Permalink to this definition">¶</a></dt> 247 <dd><p>convert quaternion to angle (radians 0-2pi) & normalized vector 248 q=r+ai+bj+ck</p> 249 </dd></dl> 250 251 <dl class="function"> 252 <dt id="GSASIImath.Q2AVdeg"> 253 <tt class="descclassname">GSASIImath.</tt><tt class="descname">Q2AVdeg</tt><big>(</big><em>Q</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#Q2AVdeg"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.Q2AVdeg" title="Permalink to this definition">¶</a></dt> 254 <dd><p>convert quaternion to angle (degrees 0-360) & normalized vector 255 q=r+ai+bj+ck</p> 256 </dd></dl> 257 258 <dl class="function"> 259 <dt id="GSASIImath.Q2Mat"> 260 <tt class="descclassname">GSASIImath.</tt><tt class="descname">Q2Mat</tt><big>(</big><em>Q</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#Q2Mat"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.Q2Mat" title="Permalink to this definition">¶</a></dt> 261 <dd><p>make rotation matrix from quaternion 262 q=r+ai+bj+ck</p> 263 </dd></dl> 264 265 <dl class="function"> 266 <dt id="GSASIImath.SearchMap"> 267 <tt class="descclassname">GSASIImath.</tt><tt class="descname">SearchMap</tt><big>(</big><em>data</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#SearchMap"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.SearchMap" title="Permalink to this definition">¶</a></dt> 268 <dd><p>Needs a doc string</p> 269 </dd></dl> 270 271 <dl class="function"> 272 <dt id="GSASIImath.SetMolCent"> 273 <tt class="descclassname">GSASIImath.</tt><tt class="descname">SetMolCent</tt><big>(</big><em>model</em>, <em>RBData</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#SetMolCent"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.SetMolCent" title="Permalink to this definition">¶</a></dt> 274 <dd><p>Needs a doc string</p> 275 </dd></dl> 276 277 <dl class="function"> 278 <dt id="GSASIImath.TLS2Uij"> 279 <tt class="descclassname">GSASIImath.</tt><tt class="descname">TLS2Uij</tt><big>(</big><em>xyz</em>, <em>g</em>, <em>Amat</em>, <em>rbObj</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#TLS2Uij"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.TLS2Uij" title="Permalink to this definition">¶</a></dt> 280 <dd><p>Needs a doc string; not used anywhere</p> 281 </dd></dl> 282 283 <dl class="function"> 284 <dt id="GSASIImath.UpdateMCSAxyz"> 285 <tt class="descclassname">GSASIImath.</tt><tt class="descname">UpdateMCSAxyz</tt><big>(</big><em>Bmat</em>, <em>MCSA</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#UpdateMCSAxyz"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.UpdateMCSAxyz" title="Permalink to this definition">¶</a></dt> 286 <dd><p>Needs a doc string</p> 287 </dd></dl> 288 289 <dl class="function"> 290 <dt id="GSASIImath.UpdateRBUIJ"> 291 <tt class="descclassname">GSASIImath.</tt><tt class="descname">UpdateRBUIJ</tt><big>(</big><em>Bmat</em>, <em>Cart</em>, <em>RBObj</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#UpdateRBUIJ"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.UpdateRBUIJ" title="Permalink to this definition">¶</a></dt> 292 <dd><p>Returns atom I/A, Uiso or UIJ for atoms at XYZ as described by RBObj</p> 293 </dd></dl> 294 295 <dl class="function"> 296 <dt id="GSASIImath.UpdateRBXYZ"> 297 <tt class="descclassname">GSASIImath.</tt><tt class="descname">UpdateRBXYZ</tt><big>(</big><em>Bmat</em>, <em>RBObj</em>, <em>RBData</em>, <em>RBType</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#UpdateRBXYZ"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.UpdateRBXYZ" title="Permalink to this definition">¶</a></dt> 298 <dd><p>Returns crystal coordinates for atoms described by RBObj</p> 299 </dd></dl> 300 301 <dl class="function"> 302 <dt id="GSASIImath.ValEsd"> 303 <tt class="descclassname">GSASIImath.</tt><tt class="descname">ValEsd</tt><big>(</big><em>value</em>, <em>esd=0</em>, <em>nTZ=False</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#ValEsd"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.ValEsd" title="Permalink to this definition">¶</a></dt> 304 <dd><p>Format a floating point number with a given level of precision or 305 with in crystallographic format with a “esd”, as value(esd) 306 e.g. value=1.2345; esd=0.003 is formatted as 1.234(3)</p> 307 <table class="docutils field-list" frame="void" rules="none"> 308 <col class="field-name" /> 309 <col class="field-body" /> 310 <tbody valign="top"> 311 <tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple"> 312 <li><strong>value</strong> (<em>float</em>) – number to be formatted</li> 313 <li><strong>esd</strong> (<em>float</em>) – uncertainty or if esd < 0, specifies level of 314 precision to be shown e.g. esd=-0.01 gives 2 places beyond decimal</li> 315 <li><strong>nTZ</strong> (<em>bool</em>) – True to remove trailing zeros (default is False)</li> 316 </ul> 317 </td> 318 </tr> 319 <tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">value(esd) or value as a string</p> 320 </td> 321 </tr> 322 </tbody> 323 </table> 324 </dd></dl> 325 326 <dl class="function"> 327 <dt id="GSASIImath.adjHKLmax"> 328 <tt class="descclassname">GSASIImath.</tt><tt class="descname">adjHKLmax</tt><big>(</big><em>SGData</em>, <em>Hmax</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#adjHKLmax"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.adjHKLmax" title="Permalink to this definition">¶</a></dt> 329 <dd><p>Needs a doc string</p> 330 </dd></dl> 331 332 <dl class="function"> 333 <dt id="GSASIImath.calcRamaEnergy"> 334 <tt class="descclassname">GSASIImath.</tt><tt class="descname">calcRamaEnergy</tt><big>(</big><em>phi</em>, <em>psi</em>, <em>Coeff=</em><span class="optional">[</span><span class="optional">]</span><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#calcRamaEnergy"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.calcRamaEnergy" title="Permalink to this definition">¶</a></dt> 335 <dd><p>Needs a doc string</p> 336 </dd></dl> 337 338 <dl class="function"> 339 <dt id="GSASIImath.calcTorsionEnergy"> 340 <tt class="descclassname">GSASIImath.</tt><tt class="descname">calcTorsionEnergy</tt><big>(</big><em>TOR</em>, <em>Coeff=</em><span class="optional">[</span><span class="optional">]</span><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#calcTorsionEnergy"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.calcTorsionEnergy" title="Permalink to this definition">¶</a></dt> 341 <dd><p>Needs a doc string</p> 342 </dd></dl> 343 344 <dl class="function"> 345 <dt id="GSASIImath.findOffset"> 346 <tt class="descclassname">GSASIImath.</tt><tt class="descname">findOffset</tt><big>(</big><em>SGData</em>, <em>A</em>, <em>Fhkl</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#findOffset"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.findOffset" title="Permalink to this definition">¶</a></dt> 347 <dd><p>Needs a doc string</p> 348 </dd></dl> 349 350 <dl class="function"> 351 <dt id="GSASIImath.getAngSig"> 352 <tt class="descclassname">GSASIImath.</tt><tt class="descname">getAngSig</tt><big>(</big><em>VA</em>, <em>VB</em>, <em>Amat</em>, <em>SGData</em>, <em>covData={}</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#getAngSig"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.getAngSig" title="Permalink to this definition">¶</a></dt> 353 <dd><p>Needs a doc string</p> 354 </dd></dl> 355 356 <dl class="function"> 357 <dt id="GSASIImath.getAtomXYZ"> 358 <tt class="descclassname">GSASIImath.</tt><tt class="descname">getAtomXYZ</tt><big>(</big><em>atoms</em>, <em>cx</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#getAtomXYZ"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.getAtomXYZ" title="Permalink to this definition">¶</a></dt> 359 <dd><p>Needs a doc string; not used anywhere</p> 360 </dd></dl> 361 362 <dl class="function"> 363 <dt id="GSASIImath.getDensity"> 364 <tt class="descclassname">GSASIImath.</tt><tt class="descname">getDensity</tt><big>(</big><em>generalData</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#getDensity"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.getDensity" title="Permalink to this definition">¶</a></dt> 365 <dd><p>Computes density of unit cell contents</p> 366 </dd></dl> 367 368 <dl class="function"> 369 <dt id="GSASIImath.getDistDerv"> 370 <tt class="descclassname">GSASIImath.</tt><tt class="descname">getDistDerv</tt><big>(</big><em>Oxyz</em>, <em>Txyz</em>, <em>Amat</em>, <em>Tunit</em>, <em>Top</em>, <em>SGData</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#getDistDerv"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.getDistDerv" title="Permalink to this definition">¶</a></dt> 371 <dd><p>Needs a doc string</p> 372 </dd></dl> 373 374 <dl class="function"> 375 <dt id="GSASIImath.getMass"> 376 <tt class="descclassname">GSASIImath.</tt><tt class="descname">getMass</tt><big>(</big><em>generalData</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#getMass"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.getMass" title="Permalink to this definition">¶</a></dt> 377 <dd><p>Computes mass of unit cell contents</p> 378 </dd></dl> 379 380 <dl class="function"> 381 <dt id="GSASIImath.getRamaDeriv"> 382 <tt class="descclassname">GSASIImath.</tt><tt class="descname">getRamaDeriv</tt><big>(</big><em>XYZ</em>, <em>Amat</em>, <em>Coeff</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#getRamaDeriv"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.getRamaDeriv" title="Permalink to this definition">¶</a></dt> 383 <dd><p>Needs a doc string</p> 384 </dd></dl> 385 386 <dl class="function"> 387 <dt id="GSASIImath.getRestAngle"> 388 <tt class="descclassname">GSASIImath.</tt><tt class="descname">getRestAngle</tt><big>(</big><em>XYZ</em>, <em>Amat</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#getRestAngle"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.getRestAngle" title="Permalink to this definition">¶</a></dt> 389 <dd><p>Needs a doc string</p> 390 </dd></dl> 391 392 <dl class="function"> 393 <dt id="GSASIImath.getRestChiral"> 394 <tt class="descclassname">GSASIImath.</tt><tt class="descname">getRestChiral</tt><big>(</big><em>XYZ</em>, <em>Amat</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#getRestChiral"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.getRestChiral" title="Permalink to this definition">¶</a></dt> 395 <dd><p>Needs a doc string</p> 396 </dd></dl> 397 398 <dl class="function"> 399 <dt id="GSASIImath.getRestDeriv"> 400 <tt class="descclassname">GSASIImath.</tt><tt class="descname">getRestDeriv</tt><big>(</big><em>Func</em>, <em>XYZ</em>, <em>Amat</em>, <em>ops</em>, <em>SGData</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#getRestDeriv"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.getRestDeriv" title="Permalink to this definition">¶</a></dt> 401 <dd><p>Needs a doc string</p> 402 </dd></dl> 403 404 <dl class="function"> 405 <dt id="GSASIImath.getRestDist"> 406 <tt class="descclassname">GSASIImath.</tt><tt class="descname">getRestDist</tt><big>(</big><em>XYZ</em>, <em>Amat</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#getRestDist"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.getRestDist" title="Permalink to this definition">¶</a></dt> 407 <dd><p>Needs a doc string</p> 408 </dd></dl> 409 410 <dl class="function"> 411 <dt id="GSASIImath.getRestPlane"> 412 <tt class="descclassname">GSASIImath.</tt><tt class="descname">getRestPlane</tt><big>(</big><em>XYZ</em>, <em>Amat</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#getRestPlane"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.getRestPlane" title="Permalink to this definition">¶</a></dt> 413 <dd><p>Needs a doc string</p> 414 </dd></dl> 415 416 <dl class="function"> 417 <dt id="GSASIImath.getRestPolefig"> 418 <tt class="descclassname">GSASIImath.</tt><tt class="descname">getRestPolefig</tt><big>(</big><em>ODFln</em>, <em>SamSym</em>, <em>Grid</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#getRestPolefig"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.getRestPolefig" title="Permalink to this definition">¶</a></dt> 419 <dd><p>Needs a doc string</p> 420 </dd></dl> 421 422 <dl class="function"> 423 <dt id="GSASIImath.getRestPolefigDerv"> 424 <tt class="descclassname">GSASIImath.</tt><tt class="descname">getRestPolefigDerv</tt><big>(</big><em>HKL</em>, <em>Grid</em>, <em>SHCoeff</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#getRestPolefigDerv"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.getRestPolefigDerv" title="Permalink to this definition">¶</a></dt> 425 <dd><p>Needs a doc string</p> 426 </dd></dl> 427 428 <dl class="function"> 429 <dt id="GSASIImath.getRestRama"> 430 <tt class="descclassname">GSASIImath.</tt><tt class="descname">getRestRama</tt><big>(</big><em>XYZ</em>, <em>Amat</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#getRestRama"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.getRestRama" title="Permalink to this definition">¶</a></dt> 431 <dd><p>Needs a doc string</p> 432 </dd></dl> 433 434 <dl class="function"> 435 <dt id="GSASIImath.getRestTorsion"> 436 <tt class="descclassname">GSASIImath.</tt><tt class="descname">getRestTorsion</tt><big>(</big><em>XYZ</em>, <em>Amat</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#getRestTorsion"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.getRestTorsion" title="Permalink to this definition">¶</a></dt> 437 <dd><p>Needs a doc string</p> 438 </dd></dl> 439 440 <dl class="function"> 441 <dt id="GSASIImath.getSyXYZ"> 442 <tt class="descclassname">GSASIImath.</tt><tt class="descname">getSyXYZ</tt><big>(</big><em>XYZ</em>, <em>ops</em>, <em>SGData</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#getSyXYZ"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.getSyXYZ" title="Permalink to this definition">¶</a></dt> 443 <dd><p>Needs a doc string</p> 444 </dd></dl> 445 446 <dl class="function"> 447 <dt id="GSASIImath.getTorsionDeriv"> 448 <tt class="descclassname">GSASIImath.</tt><tt class="descname">getTorsionDeriv</tt><big>(</big><em>XYZ</em>, <em>Amat</em>, <em>Coeff</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#getTorsionDeriv"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.getTorsionDeriv" title="Permalink to this definition">¶</a></dt> 449 <dd><p>Needs a doc string</p> 450 </dd></dl> 451 452 <dl class="function"> 453 <dt id="GSASIImath.getVCov"> 454 <tt class="descclassname">GSASIImath.</tt><tt class="descname">getVCov</tt><big>(</big><em>varyNames</em>, <em>varyList</em>, <em>covMatrix</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#getVCov"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.getVCov" title="Permalink to this definition">¶</a></dt> 455 <dd><p>Needs a doc string</p> 456 </dd></dl> 457 458 <dl class="function"> 459 <dt id="GSASIImath.getWave"> 460 <tt class="descclassname">GSASIImath.</tt><tt class="descname">getWave</tt><big>(</big><em>Parms</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#getWave"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.getWave" title="Permalink to this definition">¶</a></dt> 461 <dd><p>Needs a doc string</p> 462 </dd></dl> 463 464 <dl class="function"> 465 <dt id="GSASIImath.invQ"> 466 <tt class="descclassname">GSASIImath.</tt><tt class="descname">invQ</tt><big>(</big><em>Q</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#invQ"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.invQ" title="Permalink to this definition">¶</a></dt> 467 <dd><p>get inverse of quaternion 468 q=r+ai+bj+ck; q* = r-ai-bj-ck</p> 469 </dd></dl> 470 471 <dl class="function"> 472 <dt id="GSASIImath.makeQuat"> 473 <tt class="descclassname">GSASIImath.</tt><tt class="descname">makeQuat</tt><big>(</big><em>A</em>, <em>B</em>, <em>C</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#makeQuat"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.makeQuat" title="Permalink to this definition">¶</a></dt> 474 <dd><p>Make quaternion from rotation of A vector to B vector about C axis</p> 475 <table class="docutils field-list" frame="void" rules="none"> 476 <col class="field-name" /> 477 <col class="field-body" /> 478 <tbody valign="top"> 479 <tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>A,B,C</strong> (<em>np.array</em>) – Cartesian 3-vectors</td> 480 </tr> 481 <tr class="field-even field"><th class="field-name">Returns :</th><td class="field-body">quaternion & rotation angle in radians q=r+ai+bj+ck</td> 482 </tr> 483 </tbody> 484 </table> 485 </dd></dl> 486 487 <dl class="function"> 488 <dt id="GSASIImath.mcsaSearch"> 489 <tt class="descclassname">GSASIImath.</tt><tt class="descname">mcsaSearch</tt><big>(</big><em>data</em>, <em>reflType</em>, <em>reflData</em>, <em>covData</em>, <em>pgbar</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#mcsaSearch"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.mcsaSearch" title="Permalink to this definition">¶</a></dt> 490 <dd><p>Needs a doc string</p> 491 </dd></dl> 492 493 <dl class="function"> 494 <dt id="GSASIImath.normQ"> 495 <tt class="descclassname">GSASIImath.</tt><tt class="descname">normQ</tt><big>(</big><em>QA</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#normQ"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.normQ" title="Permalink to this definition">¶</a></dt> 496 <dd><p>get length of quaternion & normalize it 497 q=r+ai+bj+ck</p> 498 </dd></dl> 499 500 <dl class="function"> 501 <dt id="GSASIImath.printRho"> 502 <tt class="descclassname">GSASIImath.</tt><tt class="descname">printRho</tt><big>(</big><em>SGLaue</em>, <em>rho</em>, <em>rhoMax</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#printRho"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.printRho" title="Permalink to this definition">¶</a></dt> 503 <dd><p>Needs a doc string</p> 504 </dd></dl> 505 506 <dl class="function"> 507 <dt id="GSASIImath.prodQQ"> 508 <tt class="descclassname">GSASIImath.</tt><tt class="descname">prodQQ</tt><big>(</big><em>QA</em>, <em>QB</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#prodQQ"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.prodQQ" title="Permalink to this definition">¶</a></dt> 509 <dd><p>Grassman quaternion product 510 QA,QB quaternions; q=r+ai+bj+ck</p> 511 </dd></dl> 512 513 <dl class="function"> 514 <dt id="GSASIImath.prodQVQ"> 515 <tt class="descclassname">GSASIImath.</tt><tt class="descname">prodQVQ</tt><big>(</big><em>Q</em>, <em>V</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#prodQVQ"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.prodQVQ" title="Permalink to this definition">¶</a></dt> 516 <dd><p>compute the quaternion vector rotation qvq-1 = v’ 517 q=r+ai+bj+ck</p> 518 </dd></dl> 519 520 <dl class="function"> 521 <dt id="GSASIImath.setPeakparms"> 522 <tt class="descclassname">GSASIImath.</tt><tt class="descname">setPeakparms</tt><big>(</big><em>Parms</em>, <em>Parms2</em>, <em>pos</em>, <em>mag</em>, <em>ifQ=False</em>, <em>useFit=False</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#setPeakparms"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.setPeakparms" title="Permalink to this definition">¶</a></dt> 523 <dd><p>Needs a doc string</p> 524 </dd></dl> 525 526 <dl class="function"> 527 <dt id="GSASIImath.sortArray"> 528 <tt class="descclassname">GSASIImath.</tt><tt class="descname">sortArray</tt><big>(</big><em>data</em>, <em>pos</em>, <em>reverse=False</em><big>)</big><a class="reference internal" href="_modules/GSASIImath.html#sortArray"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIImath.sortArray" title="Permalink to this definition">¶</a></dt> 529 <dd><p>data is a list of items 530 sort by pos in list; reverse if True</p> 61 <dt id="GSASIImath.anneal"> 62 <tt class="descclassname">GSASIImath.</tt><tt class="descname">anneal</tt><big>(</big><em>func</em>, <em>x0</em>, <em>args=()</em>, <em>schedule='fast'</em>, <em>full_output=0</em>, <em>T0=None</em>, <em>Tf=1e-12</em>, <em>maxeval=None</em>, <em>maxaccept=None</em>, <em>maxiter=400</em>, <em>boltzmann=1.0</em>, <em>learn_rate=0.5</em>, <em>feps=1e-06</em>, <em>quench=1.0</em>, <em>m=1.0</em>, <em>n=1.0</em>, <em>lower=-100</em>, <em>upper=100</em>, <em>dwell=50</em>, <em>slope=0.9</em><big>)</big><a class="headerlink" href="#GSASIImath.anneal" title="Permalink to this definition">¶</a></dt> 63 <dd><p>Minimize a function using simulated annealing.</p> 64 <p>Schedule is a schedule class implementing the annealing schedule. 65 Available ones are ‘fast’, ‘cauchy’, ‘boltzmann’</p> 66 <dl class="docutils"> 67 <dt>func <span class="classifier-delimiter">:</span> <span class="classifier">callable f(x, <a href="#id1"><span class="problematic" id="id2">*</span></a>args)</span></dt> 68 <dd>Function to be optimized.</dd> 69 <dt>x0 <span class="classifier-delimiter">:</span> <span class="classifier">ndarray</span></dt> 70 <dd>Initial guess.</dd> 71 <dt>args <span class="classifier-delimiter">:</span> <span class="classifier">tuple</span></dt> 72 <dd>Extra parameters to <cite>func</cite>.</dd> 73 <dt>schedule <span class="classifier-delimiter">:</span> <span class="classifier">base_schedule</span></dt> 74 <dd>Annealing schedule to use (a class).</dd> 75 <dt>full_output <span class="classifier-delimiter">:</span> <span class="classifier">bool</span></dt> 76 <dd>Whether to return optional outputs.</dd> 77 <dt>T0 <span class="classifier-delimiter">:</span> <span class="classifier">float</span></dt> 78 <dd>Initial Temperature (estimated as 1.2 times the largest 79 cost-function deviation over random points in the range).</dd> 80 <dt>Tf <span class="classifier-delimiter">:</span> <span class="classifier">float</span></dt> 81 <dd>Final goal temperature.</dd> 82 <dt>maxeval <span class="classifier-delimiter">:</span> <span class="classifier">int</span></dt> 83 <dd>Maximum function evaluations.</dd> 84 <dt>maxaccept <span class="classifier-delimiter">:</span> <span class="classifier">int</span></dt> 85 <dd>Maximum changes to accept.</dd> 86 <dt>maxiter <span class="classifier-delimiter">:</span> <span class="classifier">int</span></dt> 87 <dd>Maximum cooling iterations.</dd> 88 <dt>learn_rate <span class="classifier-delimiter">:</span> <span class="classifier">float</span></dt> 89 <dd>Scale constant for adjusting guesses.</dd> 90 <dt>boltzmann <span class="classifier-delimiter">:</span> <span class="classifier">float</span></dt> 91 <dd>Boltzmann constant in acceptance test 92 (increase for less stringent test at each temperature).</dd> 93 <dt>feps <span class="classifier-delimiter">:</span> <span class="classifier">float</span></dt> 94 <dd>Stopping relative error tolerance for the function value in 95 last four coolings.</dd> 96 <dt>quench, m, n <span class="classifier-delimiter">:</span> <span class="classifier">float</span></dt> 97 <dd>Parameters to alter fast_sa schedule.</dd> 98 <dt>lower, upper <span class="classifier-delimiter">:</span> <span class="classifier">float or ndarray</span></dt> 99 <dd>Lower and upper bounds on <cite>x</cite>.</dd> 100 <dt>dwell <span class="classifier-delimiter">:</span> <span class="classifier">int</span></dt> 101 <dd>The number of times to search the space at each temperature.</dd> 102 <dt>slope <span class="classifier-delimiter">:</span> <span class="classifier">float</span></dt> 103 <dd>Parameter for log schedule</dd> 104 </dl> 105 <dl class="docutils"> 106 <dt>xmin <span class="classifier-delimiter">:</span> <span class="classifier">ndarray</span></dt> 107 <dd>Point giving smallest value found.</dd> 108 <dt>Jmin <span class="classifier-delimiter">:</span> <span class="classifier">float</span></dt> 109 <dd>Minimum value of function found.</dd> 110 <dt>T <span class="classifier-delimiter">:</span> <span class="classifier">float</span></dt> 111 <dd>Final temperature.</dd> 112 <dt>feval <span class="classifier-delimiter">:</span> <span class="classifier">int</span></dt> 113 <dd>Number of function evaluations.</dd> 114 <dt>iters <span class="classifier-delimiter">:</span> <span class="classifier">int</span></dt> 115 <dd>Number of cooling iterations.</dd> 116 <dt>accept <span class="classifier-delimiter">:</span> <span class="classifier">int</span></dt> 117 <dd>Number of tests accepted.</dd> 118 <dt>retval <span class="classifier-delimiter">:</span> <span class="classifier">int</span></dt> 119 <dd><p class="first">Flag indicating stopping condition:</p> 120 <div class="last highlight-python"><pre>0 : Points no longer changing 121 1 : Cooled to final temperature 122 2 : Maximum function evaluations 123 3 : Maximum cooling iterations reached 124 4 : Maximum accepted query locations reached 125 5 : Final point not the minimum amongst encountered points</pre> 126 </div> 127 </dd> 128 </dl> 129 <p>Simulated annealing is a random algorithm which uses no derivative 130 information from the function being optimized. In practice it has 131 been more useful in discrete optimization than continuous 132 optimization, as there are usually better algorithms for continuous 133 optimization problems.</p> 134 <p>Some experimentation by trying the difference temperature 135 schedules and altering their parameters is likely required to 136 obtain good performance.</p> 137 <p>The randomness in the algorithm comes from random sampling in numpy. 138 To obtain the same results you can call numpy.random.seed with the 139 same seed immediately before calling scipy.optimize.anneal.</p> 140 <p>We give a brief description of how the three temperature schedules 141 generate new points and vary their temperature. Temperatures are 142 only updated with iterations in the outer loop. The inner loop is 143 over loop over xrange(dwell), and new points are generated for 144 every iteration in the inner loop. (Though whether the proposed 145 new points are accepted is probabilistic.)</p> 146 <p>For readability, let d denote the dimension of the inputs to func. 147 Also, let x_old denote the previous state, and k denote the 148 iteration number of the outer loop. All other variables not 149 defined below are input variables to scipy.optimize.anneal itself.</p> 150 <p>In the ‘fast’ schedule the updates are</p> 151 <div class="highlight-python"><pre>u ~ Uniform(0, 1, size=d) 152 y = sgn(u - 0.5) * T * ((1+ 1/T)**abs(2u-1) -1.0) 153 xc = y * (upper - lower) 154 x_new = x_old + xc 155 156 c = n * exp(-n * quench) 157 T_new = T0 * exp(-c * k**quench)</pre> 158 </div> 159 <p>In the ‘cauchy’ schedule the updates are</p> 160 <div class="highlight-python"><pre>u ~ Uniform(-pi/2, pi/2, size=d) 161 xc = learn_rate * T * tan(u) 162 x_new = x_old + xc 163 164 T_new = T0 / (1+k)</pre> 165 </div> 166 <p>In the ‘boltzmann’ schedule the updates are</p> 167 <div class="highlight-python"><pre>std = minimum( sqrt(T) * ones(d), (upper-lower) / (3*learn_rate) ) 168 y ~ Normal(0, std, size=d) 169 x_new = x_old + learn_rate * y 170 171 T_new = T0 / log(1+k)</pre> 172 </div> 531 173 </dd></dl> 532 174 -
trunk/sphinxdocs/build/html/GSASIIutil.html
r939 r941 109 109 <col class="field-body" /> 110 110 <tbody valign="top"> 111 <tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>RevString</strong> (<em>str</em>) – something like “$Revision: 772$”111 <tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>RevString</strong> (<em>str</em>) – something like “$Revision: 939 $” 112 112 that is set by subversion when the file is retrieved from subversion.</td> 113 113 </tr> 114 114 </tbody> 115 115 </table> 116 <p>Place <tt class="docutils literal"><span class="pre">GSASIIpath.SetVersionNumber("$Revision:</span> <span class="pre"> $")</span></tt> in every python116 <p>Place <tt class="docutils literal"><span class="pre">GSASIIpath.SetVersionNumber("$Revision:</span> <span class="pre">939</span> <span class="pre">$")</span></tt> in every python 117 117 file.</p> 118 118 </dd></dl> … … 999 999 <dl class="data"> 1000 1000 <dt id="GSASIIlattice.selftestlist"> 1001 <tt class="descclassname">GSASIIlattice.</tt><tt class="descname">selftestlist</tt><em class="property"> = [<function test0 at 0x 17cc0930>, <function test1 at 0x17cc0970>, <function test2 at 0x17cc09b0>, <function test3 at 0x17cc09f0>, <function test4 at 0x17cc0a30>, <function test5 at 0x17cc0a70>, <function test6 at 0x17cc0ab0>, <function test7 at 0x17cc0af0>, <function test8 at 0x17cc0b30>, <function test9 at 0x17cc0b70>]</em><a class="headerlink" href="#GSASIIlattice.selftestlist" title="Permalink to this definition">¶</a></dt>1001 <tt class="descclassname">GSASIIlattice.</tt><tt class="descname">selftestlist</tt><em class="property"> = [<function test0 at 0xc92aa30>, <function test1 at 0xc92aa70>, <function test2 at 0xc92aab0>, <function test3 at 0xc92aaf0>, <function test4 at 0xc92ab30>, <function test5 at 0xc92ab70>, <function test6 at 0xc92abb0>, <function test7 at 0xc92abf0>, <function test8 at 0xc92ac30>, <function test9 at 0xc92ac70>]</em><a class="headerlink" href="#GSASIIlattice.selftestlist" title="Permalink to this definition">¶</a></dt> 1002 1002 <dd><p>Defines a list of self-tests</p> 1003 1003 </dd></dl> … … 1091 1091 <span class="target" id="module-GSASIIspc"></span><div class="section" id="gsasiispc-space-group-module"> 1092 1092 <h2><em>GSASIIspc: Space group module</em><a class="headerlink" href="#gsasiispc-space-group-module" title="Permalink to this headline">¶</a></h2> 1093 <p>Space group interpretion routines</p> 1093 <p>Space group interpretation routines.</p> 1094 <p>Space groups are interpreted and the information is placed in a SGdata object, 1095 which is a dict with these keys:</p> 1096 <table border="1" class="docutils"> 1097 <colgroup> 1098 <col width="16%" /> 1099 <col width="84%" /> 1100 </colgroup> 1101 <thead valign="bottom"> 1102 <tr class="row-odd"><th class="head">key</th> 1103 <th class="head">explaination</th> 1104 </tr> 1105 </thead> 1106 <tbody valign="top"> 1107 <tr class="row-even"><td>SpGrp</td> 1108 <td>space group symbol (str)</td> 1109 </tr> 1110 <tr class="row-odd"><td>Laue</td> 1111 <td>one of the following 14 Laue classes: 1112 -1, 2/m, mmm, 4/m, 4/mmm, 3R, 1113 3mR, 3, 3m1, 31m, 6/m, 6/mmm, m3, m3m (str)</td> 1114 </tr> 1115 <tr class="row-even"><td>SGInv</td> 1116 <td>True if centrosymmetric, False if not (bool)</td> 1117 </tr> 1118 <tr class="row-odd"><td>SGLatt</td> 1119 <td>Lattice centering type. Will be one of 1120 P, A, B, C, I, F, R (str)</td> 1121 </tr> 1122 <tr class="row-even"><td>SGUniq</td> 1123 <td>unique axis if monoclinic. Will be 1124 a, b, or c for monoclinic space groups. 1125 Will be blank for non-monoclinic. (str)</td> 1126 </tr> 1127 <tr class="row-odd"><td>SGCen</td> 1128 <td>Symmetry cell centering vectors. A (n,3) np.array 1129 of centers. Will always have at least one row: 1130 <tt class="docutils literal"><span class="pre">np.array([[0,</span> <span class="pre">0,</span> <span class="pre">0]])</span></tt></td> 1131 </tr> 1132 <tr class="row-even"><td>SGOps</td> 1133 <td>symmetry operations as a list in form 1134 [[M1,T1],[M2,T2,...] where Mn is a 3x3 np.array 1135 and T is a length 3 np.array. 1136 Atom coordinates are transformed where the 1137 Asymmetric unit coordinates [X=(x,y,z)] are 1138 transformed using <tt class="docutils literal"><span class="pre">M*X+T</span> <span class="pre">==></span> <span class="pre">X'</span></tt></td> 1139 </tr> 1140 <tr class="row-odd"><td>SGSys</td> 1141 <td>symmetry unit cell: type one of 1142 ‘triclinic’, ‘monoclinic’, ‘orthorhombic’, 1143 ‘tetragonal’, ‘rhombohedral’, ‘trigonal’, 1144 ‘hexagonal’, ‘cubic’ (str)</td> 1145 </tr> 1146 <tr class="row-even"><td>SGPolax</td> 1147 <td>Axes for space group polarity. Will be one of 1148 ‘’, ‘x’, ‘y’, ‘x y’, ‘z’, ‘x z’, ‘y z’, 1149 ‘xyz’. In the case where axes are arbitrary 1150 ‘111’ is used (P 1, and ?).</td> 1151 </tr> 1152 </tbody> 1153 </table> 1094 1154 <dl class="function"> 1095 1155 <dt id="GSASIIspc.ApplyStringOps"> … … 1412 1472 <dl class="data"> 1413 1473 <dt id="GSASIIspc.selftestlist"> 1414 <tt class="descclassname">GSASIIspc.</tt><tt class="descname">selftestlist</tt><em class="property"> = [<function test0 at 0x 2376470>, <function test1 at 0x23764b0>, <function test2 at 0x23764f0>, <function test3 at 0x2376530>]</em><a class="headerlink" href="#GSASIIspc.selftestlist" title="Permalink to this definition">¶</a></dt>1474 <tt class="descclassname">GSASIIspc.</tt><tt class="descname">selftestlist</tt><em class="property"> = [<function test0 at 0xbdfd7b0>, <function test1 at 0xbdfd930>, <function test2 at 0xbdfd9f0>, <function test3 at 0xbdfdb70>]</em><a class="headerlink" href="#GSASIIspc.selftestlist" title="Permalink to this definition">¶</a></dt> 1415 1475 <dd><p>Defines a list of self-tests</p> 1416 1476 </dd></dl> -
trunk/sphinxdocs/build/html/genindex.html
r939 r941 67 67 | <a href="#O"><strong>O</strong></a> 68 68 | <a href="#P"><strong>P</strong></a> 69 | <a href="#Q"><strong>Q</strong></a>70 69 | <a href="#R"><strong>R</strong></a> 71 70 | <a href="#S"><strong>S</strong></a> … … 111 110 </dt> 112 111 112 </dl></td> 113 <td style="width: 33%" valign="top"><dl> 113 114 114 115 <dt><a href="GSASIIplot.html#GSASIIplot.G2PlotNoteBook.addMpl">addMpl() (GSASIIplot.G2PlotNoteBook method)</a> … … 119 120 </dt> 120 121 121 </dl></td> 122 <td style="width: 33%" valign="top"><dl> 123 124 <dt><a href="GSASIImath.html#GSASIImath.adjHKLmax">adjHKLmax() (in module GSASIImath)</a> 122 123 <dt><a href="GSASIImath.html#GSASIImath.anneal">anneal() (in module GSASIImath)</a> 125 124 </dt> 126 125 … … 139 138 140 139 <dt><a href="GSASIIstruc.html#GSASIIstrMath.ApplyXYZshifts">ApplyXYZshifts() (in module GSASIIstrMath)</a> 141 </dt>142 143 144 <dt><a href="GSASIImath.html#GSASIImath.AtomTLS2UIJ">AtomTLS2UIJ() (in module GSASIImath)</a>145 </dt>146 147 148 <dt><a href="GSASIImath.html#GSASIImath.AtomUij2TLS">AtomUij2TLS() (in module GSASIImath)</a>149 </dt>150 151 152 <dt><a href="GSASIImath.html#GSASIImath.AV2Q">AV2Q() (in module GSASIImath)</a>153 </dt>154 155 156 <dt><a href="GSASIImath.html#GSASIImath.AVdeg2Q">AVdeg2Q() (in module GSASIImath)</a>157 140 </dt> 158 141 … … 228 211 229 212 230 <dt><a href="GSASIImath.html#GSASIImath.calcRamaEnergy">calcRamaEnergy() (in module GSASIImath)</a>231 </dt>232 233 234 <dt><a href="GSASIImath.html#GSASIImath.calcTorsionEnergy">calcTorsionEnergy() (in module GSASIImath)</a>235 </dt>236 237 238 213 <dt><a href="GSASIIimage.html#GSASIIimage.calcZdisCosB">calcZdisCosB() (in module GSASIIimage)</a> 239 214 </dt> … … 279 254 280 255 <dt><a href="GSASIIutil.html#GSASIIlattice.CentCheck">CentCheck() (in module GSASIIlattice)</a> 281 </dt>282 283 284 <dt><a href="GSASIImath.html#GSASIImath.ChargeFlip">ChargeFlip() (in module GSASIImath)</a>285 256 </dt> 286 257 … … 510 481 511 482 512 <dt><a href="GSASIImath.html#GSASIImath.FillAtomLookUp">FillAtomLookUp() (in module GSASIImath)</a>513 </dt>514 515 516 483 <dt><a href="GSASIIutil.html#GSASIIlattice.fillgmat">fillgmat() (in module GSASIIlattice)</a> 517 484 </dt> … … 522 489 523 490 524 <dt><a href="GSASIImath.html#GSASIImath.FindAtomIndexByIDs">FindAtomIndexByIDs() (in module GSASIImath)</a>525 </dt>526 527 528 491 <dt><a href="GSASIIindex.html#GSASIIindex.findBestCell">findBestCell() (in module GSASIIindex)</a> 529 492 </dt> 530 493 531 494 532 <dt><a href="GSASIImath.html#GSASIImath.findOffset">findOffset() (in module GSASIImath)</a>533 </dt>534 535 536 495 <dt><a href="GSASIIimage.html#GSASIIimage.FitCircle">FitCircle() (in module GSASIIimage)</a> 537 496 </dt> … … 545 504 </dt> 546 505 547 </dl></td>548 <td style="width: 33%" valign="top"><dl>549 506 550 507 <dt><a href="GSASIIindex.html#GSASIIindex.FitHKL">FitHKL() (in module GSASIIindex)</a> 551 508 </dt> 552 509 510 </dl></td> 511 <td style="width: 33%" valign="top"><dl> 553 512 554 513 <dt><a href="GSASIIindex.html#GSASIIindex.FitHKLZ">FitHKLZ() (in module GSASIIindex)</a> … … 585 544 586 545 <dt><a href="GSASIIGUIr.html#GSASIIpy3.FormulaEval">FormulaEval() (in module GSASIIpy3)</a> 587 </dt>588 589 590 <dt><a href="GSASIImath.html#GSASIImath.FourierMap">FourierMap() (in module GSASIImath)</a>591 546 </dt> 592 547 … … 658 613 659 614 660 <dt><a href="GSASIImath.html#GSASIImath.GetAngleSig">GetAngleSig() (in module GSASIImath)</a>661 </dt>662 663 664 <dt><a href="GSASIImath.html#GSASIImath.getAngSig">getAngSig() (in module GSASIImath)</a>665 </dt>666 667 668 615 <dt><a href="GSASIIpwd.html#GSASIIpwd.GetAsfMean">GetAsfMean() (in module GSASIIpwd)</a> 669 616 </dt> 670 617 671 618 672 <dt><a href="GSASIImath.html#GSASIImath.GetAtomCoordsByID">GetAtomCoordsByID() (in module GSASIImath)</a>673 </dt>674 675 676 619 <dt><a href="GSASIIstruc.html#GSASIIstrMath.GetAtomFXU">GetAtomFXU() (in module GSASIIstrMath)</a> 677 620 </dt> … … 682 625 683 626 684 <dt><a href="GSASIImath.html#GSASIImath.GetAtomItemsById">GetAtomItemsById() (in module GSASIImath)</a>685 </dt>686 687 688 <dt><a href="GSASIImath.html#GSASIImath.GetAtomsById">GetAtomsById() (in module GSASIImath)</a>689 </dt>690 691 692 <dt><a href="GSASIImath.html#GSASIImath.getAtomXYZ">getAtomXYZ() (in module GSASIImath)</a>693 </dt>694 695 696 627 <dt><a href="GSASIIimage.html#GSASIIimage.GetAzm">GetAzm() (in module GSASIIimage)</a> 697 628 </dt> … … 742 673 743 674 744 <dt><a href="GSASIImath.html#GSASIImath.GetDATSig">GetDATSig() (in module GSASIImath)</a>745 </dt>746 747 748 <dt><a href="GSASIImath.html#GSASIImath.getDensity">getDensity() (in module GSASIImath)</a>749 </dt>750 751 752 675 <dt><a href="GSASIImapvars.html#GSASIImapvars.GetDependentVars">GetDependentVars() (in module GSASIImapvars)</a> 753 676 </dt> … … 770 693 771 694 772 <dt><a href="GSASIImath.html#GSASIImath.getDistDerv">getDistDerv() (in module GSASIImath)</a>773 </dt>774 775 776 <dt><a href="GSASIImath.html#GSASIImath.GetDistSig">GetDistSig() (in module GSASIImath)</a>777 </dt>778 779 780 695 <dt><a href="GSASIIindex.html#GSASIIindex.getDmax">getDmax() (in module GSASIIindex)</a> 781 696 </dt> … … 930 845 931 846 932 <dt><a href="GSASIImath.html#GSASIImath.getMass">getMass() (in module GSASIImath)</a>933 </dt>934 935 936 847 <dt><a href="GSASIIstruc.html#GSASIIstrMath.GetNewCellParms">GetNewCellParms() (in module GSASIIstrMath)</a> 937 848 </dt> … … 945 856 </dt> 946 857 858 </dl></td> 859 <td style="width: 33%" valign="top"><dl> 947 860 948 861 <dt><a href="GSASIIutil.html#GSASIIspc.GetOprPtrName">GetOprPtrName() (in module GSASIIspc)</a> … … 957 870 </dt> 958 871 959 </dl></td>960 <td style="width: 33%" valign="top"><dl>961 872 962 873 <dt><a href="GSASIIstruc.html#GSASIIstrIO.GetPawleyConstr">GetPawleyConstr() (in module GSASIIstrIO)</a> … … 1014 925 1015 926 1016 <dt><a href="GSASIImath.html#GSASIImath.getRamaDeriv">getRamaDeriv() (in module GSASIImath)</a>1017 </dt>1018 1019 1020 927 <dt><a href="GSASIIstruc.html#GSASIIstrMath.GetReflPos">GetReflPos() (in module GSASIIstrMath)</a> 1021 928 </dt> … … 1026 933 1027 934 1028 <dt><a href="GSASIImath.html#GSASIImath.getRestAngle">getRestAngle() (in module GSASIImath)</a>1029 </dt>1030 1031 1032 <dt><a href="GSASIImath.html#GSASIImath.getRestChiral">getRestChiral() (in module GSASIImath)</a>1033 </dt>1034 1035 1036 <dt><a href="GSASIImath.html#GSASIImath.getRestDeriv">getRestDeriv() (in module GSASIImath)</a>1037 </dt>1038 1039 1040 <dt><a href="GSASIImath.html#GSASIImath.getRestDist">getRestDist() (in module GSASIImath)</a>1041 </dt>1042 1043 1044 <dt><a href="GSASIImath.html#GSASIImath.getRestPlane">getRestPlane() (in module GSASIImath)</a>1045 </dt>1046 1047 1048 <dt><a href="GSASIImath.html#GSASIImath.getRestPolefig">getRestPolefig() (in module GSASIImath)</a>1049 </dt>1050 1051 1052 <dt><a href="GSASIImath.html#GSASIImath.getRestPolefigDerv">getRestPolefigDerv() (in module GSASIImath)</a>1053 </dt>1054 1055 1056 935 <dt><a href="GSASIIstruc.html#GSASIIstrIO.GetRestraints">GetRestraints() (in module GSASIIstrIO)</a> 1057 936 </dt> 1058 937 1059 938 1060 <dt><a href="GSASIImath.html#GSASIImath.getRestRama">getRestRama() (in module GSASIImath)</a>1061 </dt>1062 1063 1064 <dt><a href="GSASIImath.html#GSASIImath.getRestTorsion">getRestTorsion() (in module GSASIImath)</a>1065 </dt>1066 1067 1068 939 <dt><a href="GSASIIstruc.html#GSASIIstrIO.GetRigidBodies">GetRigidBodies() (in module GSASIIstrIO)</a> 1069 940 </dt> … … 1082 953 1083 954 1084 <dt><a href="GSASIImath.html#GSASIImath.GetSHCoeff">GetSHCoeff() (in module GSASIImath)</a>1085 </dt>1086 1087 1088 <dt><a href="GSASIImath.html#GSASIImath.getSyXYZ">getSyXYZ() (in module GSASIImath)</a>1089 </dt>1090 1091 1092 955 <dt><a href="GSASIIGUIr.html#GSASIIIO.GetTifData">GetTifData() (in module GSASIIIO)</a> 1093 956 </dt> 1094 957 1095 958 1096 <dt><a href="GSASIImath.html#GSASIImath.getTorsionDeriv">getTorsionDeriv() (in module GSASIImath)</a>1097 </dt>1098 1099 1100 <dt><a href="GSASIImath.html#GSASIImath.GetTorsionSig">GetTorsionSig() (in module GSASIImath)</a>1101 </dt>1102 1103 1104 959 <dt><a href="GSASIIimage.html#GSASIIimage.GetTth">GetTth() (in module GSASIIimage)</a> 1105 960 </dt> … … 1126 981 1127 982 1128 <dt><a href="GSASIImath.html#GSASIImath.getVCov">getVCov() (in module GSASIImath)</a>1129 </dt>1130 1131 1132 983 <dt><a href="GSASIIutil.html#GSASIIpath.GetVersionNumber">GetVersionNumber() (in module GSASIIpath)</a> 1133 984 </dt> 1134 985 1135 986 1136 <dt><a href="GSASIImath.html#GSASIImath.getWave">getWave() (in module GSASIImath)</a>1137 </dt>1138 1139 1140 987 <dt><a href="GSASIIpwd.html#GSASIIpwd.getWidthsCW">getWidthsCW() (in module GSASIIpwd)</a> 1141 988 </dt> … … 1147 994 1148 995 <dt><a href="GSASIIutil.html#GSASIIElem.GetXsectionCoeff">GetXsectionCoeff() (in module GSASIIElem)</a> 1149 </dt>1150 1151 1152 <dt><a href="GSASIImath.html#GSASIImath.GetXYZDist">GetXYZDist() (in module GSASIImath)</a>1153 996 </dt> 1154 997 … … 1338 1181 1339 1182 1340 <dt><a href="GSASIImath.html#GSASIImath.HessianLSQ">HessianLSQ() (in module GSASIImath)</a>1341 </dt>1342 1343 1344 1183 <dt><a href="GSASIIstruc.html#GSASIIstrMath.HessRefine">HessRefine() (in module GSASIIstrMath)</a> 1345 1184 </dt> 1346 1185 1347 </dl></td>1348 <td style="width: 33%" valign="top"><dl>1349 1186 1350 1187 <dt><a href="GSASIIGUIr.html#GSASIIgrid.HorizontalLine">HorizontalLine() (in module GSASIIgrid)</a> 1351 1188 </dt> 1352 1189 1190 </dl></td> 1191 <td style="width: 33%" valign="top"><dl> 1353 1192 1354 1193 <dt><a href="GSASIIutil.html#GSASIIspc.HStrainNames">HStrainNames() (in module GSASIIspc)</a> … … 1425 1264 1426 1265 <dt><a href="GSASIIutil.html#GSASIIlattice.invpolfcal">invpolfcal() (in module GSASIIlattice)</a> 1427 </dt>1428 1429 1430 <dt><a href="GSASIImath.html#GSASIImath.invQ">invQ() (in module GSASIImath)</a>1431 1266 </dt> 1432 1267 … … 1496 1331 1497 1332 1498 <dt><a href="GSASIImath.html#GSASIImath.makeQuat">makeQuat() (in module GSASIImath)</a>1499 </dt>1500 1501 1502 1333 <dt><a href="GSASIIimage.html#GSASIIimage.makeRing">makeRing() (in module GSASIIimage)</a> 1503 1334 </dt> … … 1516 1347 1517 1348 1518 <dt><a href="GSASIImath.html#GSASIImath.mcsaSearch">mcsaSearch() (in module GSASIImath)</a>1519 </dt>1520 1521 1522 1349 <dt><a href="GSASIIindex.html#GSASIIindex.monoCellReduce">monoCellReduce() (in module GSASIIindex)</a> 1523 1350 </dt> 1524 1351 1525 </dl></td>1526 <td style="width: 33%" valign="top"><dl>1527 1352 1528 1353 <dt><a href="GSASIIGUIr.html#GSASIIgrid.MovePatternTreeToGrid">MovePatternTreeToGrid() (in module GSASIIgrid)</a> 1529 1354 </dt> 1530 1355 1356 </dl></td> 1357 <td style="width: 33%" valign="top"><dl> 1531 1358 1532 1359 <dt><a href="GSASIIutil.html#GSASIIspc.MoveToUnitCell">MoveToUnitCell() (in module GSASIIspc)</a> … … 1583 1410 </dt> 1584 1411 1585 1586 <dt><a href="GSASIImath.html#GSASIImath.normQ">normQ() (in module GSASIImath)</a>1587 </dt>1588 1589 1412 </dl></td> 1590 1413 <td style="width: 33%" valign="top"><dl> … … 1609 1432 1610 1433 <dt><a href="GSASIIutil.html#GSASIIlattice.OdfChk">OdfChk() (in module GSASIIlattice)</a> 1611 </dt>1612 1613 1614 <dt><a href="GSASIImath.html#GSASIImath.OmitMap">OmitMap() (in module GSASIImath)</a>1615 1434 </dt> 1616 1435 … … 1786 1605 1787 1606 1788 <dt><a href="GSASIImath.html#GSASIImath.PeaksEquiv">PeaksEquiv() (in module GSASIImath)</a>1789 </dt>1790 1791 1792 <dt><a href="GSASIImath.html#GSASIImath.PeaksUnique">PeaksUnique() (in module GSASIImath)</a>1793 </dt>1794 1795 1796 1607 <dt><a href="GSASIIstruc.html#GSASIIstrMath.penaltyDeriv">penaltyDeriv() (in module GSASIIstrMath)</a> 1797 1608 </dt> … … 1869 1680 </dt> 1870 1681 1682 </dl></td> 1683 <td style="width: 33%" valign="top"><dl> 1871 1684 1872 1685 <dt><a href="GSASIIplot.html#GSASIIplot.PlotSizeStrainPO">PlotSizeStrainPO() (in module GSASIIplot)</a> 1873 1686 </dt> 1874 1687 1875 </dl></td>1876 <td style="width: 33%" valign="top"><dl>1877 1688 1878 1689 <dt><a href="GSASIIplot.html#GSASIIplot.PlotSngl">PlotSngl() (in module GSASIIplot)</a> … … 1940 1751 1941 1752 1942 <dt><a href="GSASIImath.html#GSASIImath.printRho">printRho() (in module GSASIImath)</a>1943 </dt>1944 1945 1946 1753 <dt><a href="GSASIIstruc.html#GSASIIstrIO.ProcessConstraints">ProcessConstraints() (in module GSASIIstrIO)</a> 1947 1754 </dt> 1948 1755 1949 1756 1950 <dt><a href="GSASIImath.html#GSASIImath.prodQQ">prodQQ() (in module GSASIImath)</a>1951 </dt>1952 1953 1954 <dt><a href="GSASIImath.html#GSASIImath.prodQVQ">prodQVQ() (in module GSASIImath)</a>1955 </dt>1956 1957 1958 1757 <dt><a href="GSASIIGUIr.html#GSASIIIO.ProjFileOpen">ProjFileOpen() (in module GSASIIIO)</a> 1959 1758 </dt> … … 1965 1764 1966 1765 <dt><a href="GSASIIGUIr.html#GSASIIIO.PutG2Image">PutG2Image() (in module GSASIIIO)</a> 1967 </dt>1968 1969 </dl></td>1970 </tr></table>1971 1972 <h2 id="Q">Q</h2>1973 <table style="width: 100%" class="indextable genindextable"><tr>1974 <td style="width: 33%" valign="top"><dl>1975 1976 <dt><a href="GSASIImath.html#GSASIImath.Q2AV">Q2AV() (in module GSASIImath)</a>1977 </dt>1978 1979 1980 <dt><a href="GSASIImath.html#GSASIImath.Q2AVdeg">Q2AVdeg() (in module GSASIImath)</a>1981 </dt>1982 1983 </dl></td>1984 <td style="width: 33%" valign="top"><dl>1985 1986 <dt><a href="GSASIImath.html#GSASIImath.Q2Mat">Q2Mat() (in module GSASIImath)</a>1987 1766 </dt> 1988 1767 … … 2099 1878 2100 1879 <dt><a href="GSASIIGUIr.html#GSASIIgrid.ScrolledMultiEditor">ScrolledMultiEditor (class in GSASIIgrid)</a> 2101 </dt>2102 2103 2104 <dt><a href="GSASIImath.html#GSASIImath.SearchMap">SearchMap() (in module GSASIImath)</a>2105 1880 </dt> 2106 1881 … … 2148 1923 2149 1924 2150 <dt><a href="GSASIImath.html#GSASIImath.SetMolCent">SetMolCent() (in module GSASIImath)</a>2151 </dt>2152 2153 2154 1925 <dt><a href="GSASIIGUIr.html#GSASIIIO.SetNewPhase">SetNewPhase() (in module GSASIIIO)</a> 2155 </dt>2156 2157 2158 <dt><a href="GSASIImath.html#GSASIImath.setPeakparms">setPeakparms() (in module GSASIImath)</a>2159 1926 </dt> 2160 1927 … … 2209 1976 2210 1977 </dl></dd> 2211 </dl></td>2212 <td style="width: 33%" valign="top"><dl>2213 1978 2214 1979 <dt><a href="GSASIIsolve.html#GSASIIsolve.ShowControls">ShowControls() (in module GSASIIsolve)</a> … … 2221 1986 2222 1987 </dl></dd> 1988 </dl></td> 1989 <td style="width: 33%" valign="top"><dl> 2223 1990 2224 1991 <dt><a href="GSASIIGUIr.html#GSASIIgrid.ShowHelp">ShowHelp() (in module GSASIIgrid)</a> … … 2263 2030 2264 2031 <dt><a href="GSASIIsolve.html#GSASIIsolve.Solve">Solve() (in module GSASIIsolve)</a> 2265 </dt>2266 2267 2268 <dt><a href="GSASIImath.html#GSASIImath.sortArray">sortArray() (in module GSASIImath)</a>2269 2032 </dt> 2270 2033 … … 2430 2193 2431 2194 2432 <dt><a href="GSASIImath.html#GSASIImath.TLS2Uij">TLS2Uij() (in module GSASIImath)</a>2433 </dt>2434 2435 2436 2195 <dt><a href="GSASIIGUIr.html#GSASIIgrid.NumberValidator.TransferFromWindow">TransferFromWindow() (GSASIIgrid.NumberValidator method)</a> 2437 2196 </dt> … … 2513 2272 </dt> 2514 2273 2274 </dl></td> 2275 <td style="width: 33%" valign="top"><dl> 2515 2276 2516 2277 <dt><a href="GSASIIGUI.html#GSASIIimgGUI.UpdateMasks">UpdateMasks() (in module GSASIIimgGUI)</a> 2517 2278 </dt> 2518 2279 2519 </dl></td>2520 <td style="width: 33%" valign="top"><dl>2521 2522 <dt><a href="GSASIImath.html#GSASIImath.UpdateMCSAxyz">UpdateMCSAxyz() (in module GSASIImath)</a>2523 </dt>2524 2525 2280 2526 2281 <dt><a href="GSASIIGUIr.html#GSASIIgrid.UpdateNotebook">UpdateNotebook() (in module GSASIIgrid)</a> … … 2541 2296 2542 2297 <dt><a href="GSASIIGUIr.html#GSASIIgrid.UpdatePWHKPlot">UpdatePWHKPlot() (in module GSASIIgrid)</a> 2543 </dt>2544 2545 2546 <dt><a href="GSASIImath.html#GSASIImath.UpdateRBUIJ">UpdateRBUIJ() (in module GSASIImath)</a>2547 </dt>2548 2549 2550 <dt><a href="GSASIImath.html#GSASIImath.UpdateRBXYZ">UpdateRBXYZ() (in module GSASIImath)</a>2551 2298 </dt> 2552 2299 … … 2585 2332 <table style="width: 100%" class="indextable genindextable"><tr> 2586 2333 <td style="width: 33%" valign="top"><dl> 2587 2588 <dt><a href="GSASIImath.html#GSASIImath.ValEsd">ValEsd() (in module GSASIImath)</a>2589 </dt>2590 2591 2334 2592 2335 <dt><a href="GSASIIGUIr.html#GSASIIgrid.ValidatedTxtCtrl">ValidatedTxtCtrl (class in GSASIIgrid)</a> -
trunk/sphinxdocs/build/html/searchindex.js
r939 r941 1 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