Changeset 3056 for trunk/GSASIImapvars.py

Timestamp:

Sep 8, 2017 2:17:29 PM (5 years ago)

Author:

toby

Message:

expand error reporting with constraints (no fixes yet to prevent them)

File:

• trunk/GSASIImapvars.py (modified) (10 diffs)

trunk/GSASIImapvars.py

@@ -202 +202 @@
      to parameter equations.  The dict key is an ascii string, but the
      dict value is a float.  Unlikely to be used externally.
+
+symGenList:
+     a list of boolean values that will be True to indicate that a constraint
+     (only equivalences) is generated by symmetry (or Pawley overlap)
+     
+problemVars:
+     a list containing variables that show up in constraints producing errors
 
 *Routines*
@@ -227 +234 @@
 fixedVarList = [] # List of variables that should not be refined
 symGenList = [] # Flag if constraint is generated by symmetry
+problemVars = [] # variables causing errors
 
 # prefix for parameter names
@@ -329 +337 @@
     errmsg = ''
     warnmsg = ''
+    global problemVars
+    problemVars = []
     fixVlist = []
     # process fixed variables (holds)
@@ -358 +368 @@
                     if v in indepVarList:
                         errmsg += '\nVariable '+v+' is used to set values in a constraint before its value is set in another constraint\n'
+                        if v not in problemVars: problemVars.append(v)
                     if m == 0: zeromult = True
                     if v in varyList:
@@ -389 +400 @@
         s = ''
         for var in sorted(set(multdepVarList)):
+            if v not in problemVars: problemVars.append(v)
             if s != "": s+= ", "
             s += str(var)            
@@ -399 +411 @@
         s = ''
         for var in sorted(inboth):
+            if var not in problemVars: problemVars.append(var)
             if s != "": s+= ", "
             s += str(var)
@@ -422 +435 @@
                 if var in fixVlist:
                     errmsg += '\nParameter '+var+" is Fixed and used in a constraint:\n\t"
+                    if var not in problemVars: problemVars.append(var)
                     errmsg += _FormatConstraint(constrDict[rel],fixedList[rel])+"\n"
             if varied > 0 and varied != len(VarKeys(constrDict[rel])):
@@ -921 +935 @@
         for v in fixedVarList:
             s += '    ' + v + '\n'
-    s += 'Variable mapping relations:\n'
+    s += 'User-supplied variable mapping relations:\n'
     symout = ''
     global dependentParmList,arrayList,invarrayList,indParmList,fixedDict,symGenList
@@ -929 +943 @@
         for i,mv in enumerate(mapvars):
             if multarr is None:
-                s1 = '  ' + str(mv) + ' is equivalent to parameter(s): '
+#                s1 = '  ' + str(mv) + ' is equivalent to parameter(s): '
+                if len(varlist) == 1:
+                    s1 = '   ' + str(mv) + ' is equivalent to '
+                else:
+                    s1 = '   ' + str(mv) + ' is equivalent to parameters: '
                 j = 0
                 for v,m in zip(varlist,invmultarr):
@@ -968 +986 @@
             s += '\n'
     return s
+
+def GetSymEquiv():
+    '''Return the automatically generated (equivalence) relationships.
+
+    :returns: a list of strings containing the details of the contraint relationships
+    '''
+    symout = []
+    global dependentParmList,arrayList,invarrayList,indParmList,fixedDict,symGenList
+
+    for varlist,mapvars,multarr,invmultarr,symFlag in zip(
+        dependentParmList,indParmList,arrayList,invarrayList,symGenList):
+        for i,mv in enumerate(mapvars):
+            if not symFlag: continue
+            if multarr is None:
+                s1 = str(mv) + ' = '
+                j = 0
+                for v,m in zip(varlist,invmultarr):
+                    if debug: print 'v,m[0]: ',v,m[0]
+                    if len(s1.split('\n')[-1]) > 75: s1 += '\n        '
+                    if j > 0: s1 += ' =  '
+                    j += 1
+                    s1 += str(v)
+                    if m != 1:
+                        s1 += " / " + str(m[0])
+                    symout.append(s1)
+                continue
+            else:
+                s = '  %s = ' % mv
+                j = 0
+                for m,v in zip(multarr[i,:],varlist):
+                    if m == 0: continue
+                    if j > 0: s += ' + '
+                    j += 1
+                    s += '(%s * %s)' % (m,v)
+                print 'unexpected sym op=',s
+    return symout
 
 def Dict2Deriv(varyList,derivDict,dMdv):