source: trunk/testinp/genhkltest.py @ 103

#!/usr/bin/env /Users/toby/build/cctbx_build/bin/python
import sys, datetime
from cctbx import sgtbx

# generate input for test 7 in GSASIIlattice
dmin = 3
fp = open('sgtbxlattinp.py','w')
fp.write("# output from sgtbx computed on platform %s on %s\n" %
         (sys.platform, datetime.date.today()) )
fp.write("dmin = %s\n" % dmin)
fp.write("sgtbx7 = {\n")
for sg in ("P-1", # space groups for all 14 Bravais lattices
           "P2/m",
           "C2/m",
           "Pmmm",
           "Cmmm",
           "Fmmm",
           "Immm",
           "P4/mmm",
           "I4/mmm",
           "R-3m",
           "P6/mmm",
           "Pm-3m",
           "Im-3m",
           "Fm-3m",
           ):
    sgi = sgtbx.space_group_info(symbol=sg)
    cs = sgi.any_compatible_crystal_symmetry(volume=1000)
    ms = cs.build_miller_set(anomalous_flag=False, d_min=dmin)
    #ms.show_summary()
    spcg = ("%s" %  ms.space_group_info()).split(':')[0]
    print spcg
    fp.write("'%s': [\n" % spcg)
    fp.write("%s ,\n" % ms.unit_cell())
    hkllist = {}
    for hkl,d in ms.d_spacings():
        if hkllist.has_key(d):
            hkllist[d].append(hkl)
            print hkllist[d]
        else:
            hkllist[d] = [hkl,]
    fp.write("  (\n")
    for d in sorted(hkllist.keys(),reverse=True):
        fp.write("    (%s, %s),\n" % (hkllist[d],d))
    fp.write("  )],\n\n")
fp.write("}\n\n")

# generate input for test 8 in GSASIIlattice
spg = ("P -1", 
       "P 2/m",
       "C 2/m",
       "B 1 1 2/m",
       "B 2/m 1 1",
       "I 2/m",
       "P m m m",
       "A m m m",
       "B m m m",
       "C m m m",
       "F m m m",
       "I m m m",
       "P -4",
       "P 4/m m m",
       "I 4/m m m",
       "P 3",
       "P 3 2 1",
       "P 3 1 m",
       "P -3 1 m",
       "R 3",
       "R 3 m",
       "R -3 m",
       "R 3 R",
       "R -3 m R",
       "P -6",
       "P 6/m m m",
       "P m -3 m",
       "I m -3 m",
       "F m -3 m",
       ) # test w/space groups with only centering extinctions 
# N.B. (cctbx does not accept F -1, etc)

fp.write("sgtbx8 = {\n")
for sg in spg:
    sgi = sgtbx.space_group_info(symbol=sg)
    cs = sgi.any_compatible_crystal_symmetry(volume=1000)
    ms = cs.build_miller_set(anomalous_flag=False, d_min=dmin)
    #ms.show_summary()
    spcglist = ("%s" %  ms.space_group_info()).split(':')
    spcg = spcglist[0]
    if len(spcglist) > 1:
        if spcglist[1] == 'R': spcg += ' R'
    print spcg
    #fp.write("'%s': [\n" % spcg)
    fp.write("'%s': [\n" % sg)
    fp.write("%s ,\n" % ms.unit_cell())
    fp.write("  (\n")
    for hkl,d in ms.d_spacings():
        fp.write("    (%s, %s),\n" % (hkl,d))
    fp.write("  )],\n\n")
fp.write("}\n")

#if __name__ == '__main__':
#    from IPython.Shell import IPShellEmbed
#    ipshell = IPShellEmbed()
#    ipshell() # this call anywhere in your program will start IPython