Changeset 39


Ignore:
Timestamp:
Mar 24, 2010 11:05:31 AM (13 years ago)
Author:
toby
Message:

move space group code into separate fortran module

Location:
trunk
Files:
1 added
3 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIcomp.py

    r38 r39  
    1515else:
    1616    bindir = 'bin'
    17 print len(sys.path)
    18 print bindir
    1917if ospath.exists(ospath.join(sys.path[0],bindir)) and ospath.join(sys.path[0],bindir) not in sys.path:
    2018    sys.path.insert(0,ospath.join(sys.path[0],bindir))
    21 print len(sys.path)
    2219try:
    2320    import pypowder as pyp
  • trunk/GSASIIspc.py

    r33 r39  
    1616    sys.path.insert(0,ospath.join(sys.path[0],bindir))
    1717
    18 import pypowder as pyd
     18import pyspg as pyd
    1919
    2020def SpcGroup(SGSymbol):
  • trunk/pypowder.for

    r16 r39  
    6565      END
    6666     
    67       SUBROUTINE SGFORPY(SPG,LAUE,SGINV,SGLATT,SGUNIQ,SGPOL,
    68      1  SGNOPS,SGMTRX,SGTRNS,IERR)
    69 Cf2py intent(in)  SPG
    70 Cf2py intent(out) LAUE
    71 Cf2py intent(out) SGINV
    72 Cf2py intent(out) SGLATT
    73 Cf2py intent(out) SGUNIQ
    74 Cf2py intent(out) SGPOL
    75 Cf2py intent(out) SGNOPS
    76 Cf2py intent(out) SGMTRX
    77 Cf2py intent(out) SGTRNS
    78 Cf2py intent(out) IERR
    79 
    80       CHARACTER*(20) SPG
    81       INTEGER*4     LAUE,SGINV,SGLATT,SGUNIQ,SGNOPS,IERR
    82       REAL*4        SGMTRX(24,3,3),SGTRNS(24,3)
    83       REAL*4        RT(5,4,25),CEN(3,4)
    84       INTEGER*4     JRT(3,5,24)
    85 
    86 
    87       CALL SGROUPNP(SPG,LAUE,SGUNIQ,SGINV,SGLATT,SGNOPS,SGPOL,JRT,
    88      1  CEN,SGNCEN,RT,IERR)
    89 
    90       DO K=1,SGNOPS
    91         DO I=1,3
    92           DO J=1,3
    93             SGMTRX(K,I,J) = JRT(I,J,K)
    94             SGTRNS(K,I) = JRT(I,4,K)/12.
    95           END DO
    96         END DO
    97       END DO
    98       RETURN
    99       END
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