# Changeset 956

Ignore:
Timestamp:
Jun 18, 2013 9:44:58 PM (8 years ago)
Message:

snapshot of CIF dev

Location:
trunk
Files:
6 edited

Unmodified
Removed

• ## trunk/GSASIImath.py

 r954 """ Minimize the sum of squares of a set of equations. Minimize the sum of squares of a function (:math:f) evaluated on a series of values (y): :math:\sum_{y=0}^{N_{obs}} f(y,{args}) :: def getVCov(varyNames,varyList,covMatrix): '''obtain variance-covariance terms for a set of variables. NB: the varyList and covMatrix were saved by the last least squares refineemnt so they must match and covMatrix were saved by the last least squares refinement so they must match. :param list varyNames: variable names to find v-cov matric for if abs(value) > 1: valoff = int(math.log10(abs(value))) elif abs(value) > 0: valoff = int(math.log10(abs(value))-0.9999999) else: valoff = int(math.log10(abs(value))-0.9999999) valoff = 0 if esd != 0: out = ("{:."+str(valoff+esdoff)+"f}").format(value/10**valoff) # format the value from numpy import random __all__ = ['anneal'] #__all__ = ['anneal'] _double_min = numpy.finfo(float).min
• ## trunk/GSASIIobj.py

 r948 combination for each element in phase \         Name             phase name (str) \         SGData           Space group details, as defined in :mod:GSASIIspc as  :ref:SGData definition  \         SGData           Space group details as a :ref:space group (SGData) object  as defined in :func:GSASIIspc.SpcGroup. \         Pawley neg wt    Restraint value for negative Pawley intensities (float) interatomic angles (list of floats) ranId           \            unique random number Id for phase (int) pId             \            ? (int) pId             \            Phase Id number for current project (int). Atoms           \            Atoms in phase as a list of lists. The outer list is for each atom, the inner list contains 18
• ## trunk/GSASIIspc.py

 r946 SGText.append(line) return SGText def AllOps(SGData): ''' Returns a list of all operators for a space group, including those for centering and a center of symmetry :param SGData: from :func:SpcGroup :returns: list of strings of formatted symmetry operators ''' SGText = [] onebar = (1,) if SGData['SGInv']: onebar += (-1,) for cen in SGData['SGCen']: for mult in onebar: for M,T in SGData['SGOps']: OPtxt = MT2text(mult*M,(mult*T)+cen) SGText.append(OPtxt.replace(' ','')) return SGText def MT2text(M,T):
• ## trunk/GSASIIstrMain.py

 r955 except: print ' *** ERROR - your constraints are internally inconsistent ***' errmsg, warnmsg = G2stIO.CheckConstraints(varyList,constrDict,fixedList) errmsg, warnmsg = G2mv.CheckConstraints(varyList,constrDict,fixedList) print 'Errors',errmsg if warnmsg: print 'Warnings',warnmsg