Changeset 5148


Ignore:
Timestamp:
Jan 19, 2022 4:56:37 PM (7 months ago)
Author:
toby
Message:

add/fix comments

Location:
trunk
Files:
3 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIImapvars.py

    r5145 r5148  
    699699                                 meaning it is generated based on symmetry, twining
    700700                                 or Pawley overlap.
     701
    701702=============================  ===================================================================
    702703
    703704Lists with information from Hold and Equivalence constraints. Each entry
    704705in these variables is related to a group of constraints.
     706
     707.. tabularcolumns:: |l|p{4.5in}|
     708
     709=============================  ===================================================================
     710  variable                       explanation
     711=============================  ===================================================================
     712:data:`holdParmList`             a list of parameters that have been marked as "Hold".
     713                                 Unlikely to be used externally.                                 
     714                                 Set in :func:`StoreHold`. (Also see :data:`newHolds`)
     715
     716:data:`dependentVars`            a list of dependent variables in equivalences, compiled
     717                                 from (:data:`dependentParmList`).
     718                                 Used within :func:`GetDependentVars`.
     719
     720:data:`independentVars`          a list of dependent variables in equivalences.
     721                                 Used within :func:`GetIndependentVars`.
     722
     723:data:`saveVaryList`             a list of the varied parameters used when constraints
     724                                 were last processed.
     725=============================  ===================================================================
     726
     727
     728A second set of global variables are set in :func:`GenerateConstraints` with lists of parameter
     729names from equivalences and constraints. Used in :func:`CheckEquivalences` and
     730:func:`getConstrError`.
    705731
    706732.. tabularcolumns:: |l|p{4.5in}|
     
    709735  variable                      explanation
    710736=============================  ===================================================================
    711 
    712 :data:`holdParmList`             a list of parameters that have been marked as "Hold".
    713                                  Unlikely to be used externally.
    714                                  
    715                                  Set in :func:`StoreHold`. (Also see :data:`newHolds`)
    716 
    717 :data:`dependentVars`            a list of dependent variables in equivalences, compiled
    718                                  from (:data:`dependentParmList`).
    719                                  Used within :func:`GetDependentVars`.
    720 
    721 :data:`independentVars`          a list of dependent variables in equivalences.
    722                                  Used within :func:`GetIndependentVars`.
    723 
    724 :data:`saveVaryList`             a list of the varied parameters used when constraints
    725                                  were last processed.
    726 
     737:data:`depVarList`              a list of the parameters used in equivalences as dependent
     738                                parameters for all equivalences initially specified (including
     739                                those to be reclassified as "Constr" constraints.)
     740
     741:data:`indepVarList`            a list of the parameters used in equivalences as independent
     742                                parameters for all equivalences initially specified (including
     743                                those to be reclassified as "Constr" constraints.)
     744
     745:data:`constrVarList`           a list of the parameters that are used in "Constr" or
     746                                "New Var" constraints. Does not include those in equivalences
     747                                to be reclassified as "Constr" constraints.)
    727748=============================  ===================================================================
    728749
    729750
    730 A second set of global variables are set in :func:`GenerateConstraints` with lists of parameter
    731 names from equivalences and constraints. Used in :func:`CheckEquivalences` and
    732 :func:`getConstrError`.
     751A third set of global variables to store equivalence warning information.
     752Set in :func:`CheckEquivalences` and :func:`GenerateConstraints`.
     753Used in :func:`getConstrError` to display warning messages.
    733754
    734755.. tabularcolumns:: |l|p{4.5in}|
     
    737758  variable                      explanation
    738759=============================  ===================================================================
    739 :data:`depVarList`             a list of the parameters used in equivalences as dependent
    740                                parameters for all equivalences initially specified (including
    741                                those to be reclassified as "Constr" constraints.)
    742 :data:`indepVarList`           a list of the parameters used in equivalences as independent
    743                                parameters for all equivalences initially specified (including
    744                                those to be reclassified as "Constr" constraints.)
    745 :data:`constrVarList`          a list of the parameters that are used in "Constr" or
    746                                "New Var" constraints. Does not include those in equivalences
    747                                to be reclassified as "Constr" constraints.)
    748 =============================  ===================================================================
    749 
    750 
    751 .. tabularcolumns:: |l|p{4.5in}|
    752 
    753 A third set of global variables to store equivalence warning information.
    754 Set in :func:`CheckEquivalences` and :func:`GenerateConstraints`.
    755 Used in :func:`getConstrError` to display warning messages.
    756 
    757 =============================  ===================================================================
    758   variable                      explanation
    759 =============================  ===================================================================
    760 :data:`convVarList`            parameters in equivalences that were converted to "Const"
    761                                constraints
    762 :data:`multdepVarList`         parameters used as dependent parameters in equivalences
    763                                multiple times
    764 :data:`newHolds`               parameters to be added as "Hold"s
    765 :data:`unvariedParmsList`      parameters used in equivalences and constraints
    766                                that are not varied
    767 :data:`undefinedVars`          parameters used in equivalences
    768                                that are not defined in the parameter dict (parmDict)
    769 :data:`groupErrors`            parameters in constraints that cause grouping errors
     760:data:`convVarList`             parameters in equivalences that were converted to "Const"
     761                                constraints
     762
     763:data:`multdepVarList`          parameters used as dependent parameters in equivalences
     764                                multiple times
     765
     766:data:`newHolds`                parameters to be added as "Hold"s
     767
     768:data:`unvariedParmsList`       parameters used in equivalences and constraints
     769                                that are not varied
     770
     771:data:`undefinedVars`           parameters used in equivalences
     772                                that are not defined in the parameter dict (parmDict)
     773
     774:data:`groupErrors`             parameters in constraints that cause grouping errors
    770775=============================  ===================================================================
    771776
  • trunk/GSASIIobj.py

    r5137 r5148  
    259259\\           viewDir             (np.array with three floats) cartesian viewing direction
    260260\\           viewPoint           (list of lists) First item in list is [x,y,z]
    261                                 in fractional coordinates for the center of
    262                                 the plot. Second item list of previous & current
    263                                 atom number viewed (may be [0,0])
    264 ISODISTORT      \\              (dict) contains controls for running ISODISTORT and results from it
    265 \\           ISOmethod          (int) ISODISTORT method (currently 1 or 4; 2 & 3 not implemented in GSAS-II)
    266 \\           ParentCIF          (str) parent cif file name for ISODISTORT method 4
    267 \\           ChildCIF           (str) child cif file name for ISODISTORT method 4
    268 \\           SGselect           (dict) selection list for lattice types in radio result from ISODISTORT method 1
    269 \\           selection          (int) chosen selection from radio
    270 \\           radio              (list) results from ISODISTORT method 1
    271 \\           ChildMatrix        (3x3 array) transformation matrix for method 3 (not currently used)
    272 \\           ChildSprGp         (str) child space group for method 3 (not currently used)
    273 \\           ChildCell          (str) cell ordering for nonstandard orthorhombic ChildSprGrp in method 3 (not currently used)
    274 \\           G2ModeList         (list) ISODISTORT mode names
    275 \\           modeDispl          (list) distortion mode values; refinable parameters
    276 \\           ISOmodeDispl       (list) distortion mode values as determined in method 4 by ISODISTORT
    277 \\           NormList           (list) ISODISTORT normalization values; to convert mode value to fractional coordinate dsplacement
    278 \\           G2parentCoords     (list) full set of parent structure coordinates transformed to child structure; starting basis for mode displacements
    279 \\           G2VarList          (list)
    280 \\           IsoVarList         (list)
    281 \\           G2coordOffset      (list) only adjustible set of parent structure coordinates
    282 \\           G2OccVarList       (list)
    283 \\           Var2ModeMatrix     (array) atom variable to distortion mode transformation
    284 \\           Mode2VarMatrix     (array) distortion mode to atom variable transformation
    285 \\           rundata            (dict) saved input information for use by ISODISTORT method 1
     261                                 in fractional coordinates for the center of
     262                                 the plot. Second item list of previous & current
     263                                 atom number viewed (may be [0,0])
     264ISODISTORT      \\               (dict) contains controls for running ISODISTORT and results from it
     265\\           ISOmethod           (int) ISODISTORT method (currently 1 or 4; 2 & 3 not implemented in GSAS-II)
     266\\           ParentCIF           (str) parent cif file name for ISODISTORT method 4
     267\\           ChildCIF            (str) child cif file name for ISODISTORT method 4
     268\\           SGselect            (dict) selection list for lattice types in radio result from ISODISTORT method 1
     269\\           selection           (int) chosen selection from radio
     270\\           radio               (list) results from ISODISTORT method 1
     271\\           ChildMatrix         (3x3 array) transformation matrix for method 3 (not currently used)
     272\\           ChildSprGp          (str) child space group for method 3 (not currently used)
     273\\           ChildCell           (str) cell ordering for nonstandard orthorhombic ChildSprGrp in method 3 (not currently used)
     274\\           G2ModeList          (list) ISODISTORT mode names
     275\\           modeDispl           (list) distortion mode values; refinable parameters
     276\\           ISOmodeDispl        (list) distortion mode values as determined in method 4 by ISODISTORT
     277\\           NormList            (list) ISODISTORT normalization values; to convert mode value to fractional coordinate dsplacement
     278\\           G2parentCoords      (list) full set of parent structure coordinates transformed to child structure; starting basis for mode displacements
     279\\           G2VarList           (list)
     280\\           IsoVarList          (list)
     281\\           G2coordOffset       (list) only adjustible set of parent structure coordinates
     282\\           G2OccVarList        (list)
     283\\           Var2ModeMatrix      (array) atom variable to distortion mode transformation
     284\\           Mode2VarMatrix      (array) distortion mode to atom variable transformation
     285\\           rundata             (dict) saved input information for use by ISODISTORT method 1
    286286
    287287RBModels        \\               Rigid body assignments (note Rigid body definitions
  • trunk/GSASIIstrMath.py

    r5147 r5148  
    29512951           
    29522952def GetHStrainShift(refl,im,SGData,phfx,hfx,calcControls,parmDict):
    2953     'Needs a doc string'
     2953    '''Computes the shifts in peak position due to the Hydrostatic strain
     2954    (HStrain, Dij terms).
     2955    This routine is not used anywhere
     2956    '''
    29542957    laue = SGData['SGLaue']
    29552958    uniq = SGData['SGUniq']
     
    29862989           
    29872990def GetHStrainShiftDerv(refl,im,SGData,phfx,hfx,calcControls,parmDict):
    2988     'Needs a doc string'
     2991    '''Computes the derivatives due to the shifts in peak position from Hydrostatic strain
     2992    (HStrain, Dij terms).
     2993    '''
    29892994    laue = SGData['SGLaue']
    29902995    uniq = SGData['SGUniq']
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