#!/usr/bin/env python
# -*- coding: utf-8 -*-
########### SVN repository information ###################
# $Date: 2023-05-11 14:22:54 -0500 (Thu, 11 May 2023) $
# $Author: toby $
# $Revision: 5576 $
# $URL: https://subversion.xray.aps.anl.gov/pyGSAS/trunk/exports/G2export_shelx.py $
# $Id: G2export_shelx.py 5576 2023-05-11 19:22:54Z toby $
########### SVN repository information ###################
'''Classes in :mod:`G2export_shelx` follow:
'''
from __future__ import division, print_function
import os.path
import GSASIIpath
GSASIIpath.SetVersionNumber("$Revision: 5576 $")
import GSASIIIO as G2IO
import GSASIIspc as G2spc
[docs]
class ExportPhaseShelx(G2IO.ExportBaseclass):
'''Used to create a SHELX .ins file for a phase
:param wx.Frame G2frame: reference to main GSAS-II frame
'''
def __init__(self,G2frame):
super(self.__class__,self).__init__( # fancy way to say <parentclass>.__init__
G2frame=G2frame,
formatName = 'SHELX .ins',
extension='.ins',
longFormatName = 'Export phase as SHELX .ins file'
)
self.exporttype = ['phase']
self.multiple = True
[docs]
def Exporter(self,event=None):
'''Export as a SHELX .ins file
'''
import re
# the export process starts here
self.InitExport(event)
# load all of the tree into a set of dicts
self.loadTree()
# create a dict with refined values and their uncertainties
self.loadParmDict()
if self.ExportSelect(): return # set export parameters;
filename = self.filename
for phasenam in self.phasenam:
phasedict = self.Phases[phasenam] # pointer to current phase info
i = self.Phases[phasenam]['pId']
if len(self.phasenam) > 1: # if more than one filename is included, add a phase #
self.filename = os.path.splitext(filename)[1] + "_" + str(i) + self.extension
fp = self.OpenFile()
# title line
self.Write("TITL from "+str(self.G2frame.GSASprojectfile)+", phase "+str(phasenam))
# get & write cell parameters
cell,sig = self.GetCell(phasenam)
self.Write("CELL 0.5 {:.5f} {:.5f} {:.5f} {:.3f} {:.3f} {:.3f}".format(*cell[:6]))
# Shelx lattice number
lattnum = {'P':1,'I':2,'R':2,'F':3,'A':4,'B':5,'C':6}.get(phasedict['General']['SGData']['SGLatt'],0)
if not phasedict['General']['SGData']['SGInv']: lattnum *= -1
self.Write("LATT "+str(lattnum))
# generate symmetry operations not including centering and center of symmetry
for Opr in phasedict['General']['SGData']['SGOps']:
sym = G2spc.MT2text(Opr).lower().replace(" ,",", ")
self.Write('SYMM '+G2IO.trim(sym))
# scan through atom types, count the number of times that each element occurs
AtomsList = self.GetAtoms(phasenam)
maxmult = 0
elemtypes = {}
for lbl,typ,mult,xyz,td in AtomsList:
maxmult = max(maxmult,mult)
typ = re.search('[A-Za-z]+',typ).group(0)
typ = typ[0:2]
typ = typ[0].upper()+typ[1:].lower()
if elemtypes.get(typ) is None:
elemtypes[typ] = 1
else:
elemtypes[typ] += 1
# create scattering factor record
s = "SFAC"
elemlist = sorted(elemtypes)
for elem in elemlist:
s += " " + elem
self.Write(s)
# handle atom records
count = {}
for lbl,typ,mult,xyz,td in AtomsList:
typ = re.search('[A-Za-z]+',typ).group(0)
typ = typ[0:2]
typ = typ[0].upper()+typ[1:].lower()
if count.get(typ) is None:
count[typ] = 0
else:
count[typ] += 1
# make a unique <=4 character label, if possible
if elemtypes[typ] <= 99:
lbl = "{:s}{:d}".format(typ,count[typ])
else: # more than 99 atoms, use hexadecimal notation
lbl = typ + "{:X}".format(count[typ])[-2:]
sfnum = elemlist.index(typ)+1 # element number in scattering factor list
l = lbl+" "+str(sfnum)
l += " {:.5f} {:.5f} {:.5f}".format(*[x[0] for x in xyz[:3]])
if mult == maxmult:
m = 1
else:
m = 1.*mult/maxmult
if xyz[3][0] == 1: # frac
occ = 10 + m
else:
occ = m * xyz[3][0]
l += " {:.3f}".format(occ)
for val,sig in td:
l += " {:.3f}".format(val)
self.Write(l)
self.Write('END')
self.CloseFile()
print('Phase '+phasenam+' written to file '+self.fullpath)