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C WARNING WARNING WARNING WARNING WARNING WARNING WARNING
C This source file should not be edited. Make
C any necessary changes to the individual source
C or include files. This file has been produced
C with 'make vmol2ja.f' from the original sources.
C It is NOT the original source code itself.
C WARNING WARNING WARNING WARNING WARNING WARNING WARNING
SUBROUTINE REMAP(CMPPGP,IORDGP,NATOMS,NORBCMP,COORD,
& SCR,IMEMCMP,IPOPCMP,IMAP)
C:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
C $Id: remap.f,v 1.1.1.1 2003/04/02 19:21:47 aces Exp $
C:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
C NAME
C remap -- determine the VMol -> ZMAT reordering vector
C
C SYNOPSIS
CHARACTER*4 CMPPGP
Integer IOrdGp, NAtoms, NOrbCmp
Double precision COORD(3,NATOMS), SCR(3*(IOrdGp-1))
Integer IMEMCMP(NATOMS),IPOPCMP(NORBCMP), IMAP(NATOMS)
C
C DESCRIPTION
C THIS ROUTINE FORMS A POINTER VECTOR RELATING THE ATOMIC ORDERING
C USED IMPLICITY BY VMOL TO THAT SPECIFIED IN THE Z-MATRIX. THIS
C IS RATHER EASILY CALCULATED FROM INFORMATION RESIDENT IN THE JOBARC
C FILE. UPON RETURN, THE INTEGER VECTOR IMAP CONTAINS THE
C Z-MATRIX POSITION OF THE ATOMS, AS INDEXED BY THE VMOL ORDERING.
C FOR EXAMPLE, IF IMAP(3)=11, THIS MEANS THAT THE 3RD ATOM USED BY
C VMOL IS ACTUALLY THE ELEVENTH ATOM IN THE Z-MATRIX.
C:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
Integer IOff, INumAtm, IAtom, IOrbit, IRefAtm, NGen, ICent,
$ ILoc, IOff1, I, IPos
LOGICAL QSAME
CALL IZERO(IMAP,NATOMS)
C
C LOOP OVER ORBITS IN COMPUTATIONAL POINT GROUP
C
IOFF=1
IATOM=1
DO 10 IORBIT=1,NORBCMP
C
C DETERMINE THE REFERENCE ATOM FOR THE ORBIT (THE ONE USED BY VMOL
C TO GENERATE THE REDUNDANT CENTERS)
C
INUMATM=IPOPCMP(IORBIT)
IREFATM=IMEMCMP(IOFF)
IMAP(IATOM)=IREFATM
IATOM=IATOM+1
C
C NOW USE THE ALGORITHM OF VMOL TO GENERATE THE REDUNDANT CENTERS
C IN THE COMPUTATIONAL POINT GROUP. THE VALUE OF NGEN IS THE
C NUMBER OF DISTINCT REDUNDANT CENTERS RETURNED
C
CALL VMLGEN(CMPPGP,IORDGP,COORD(1,IREFATM),SCR,NGEN)
C
C NOW LOOP OVER DISTINCT REDUNDANT CENTERS AND FIND THEIR
C POSITION IN THE Z-MATRIX ORDER
C
DO 11 ICENT=1,NGEN
ILOC=-1
IOFF1=IOFF+1
DO 20 I=1,INUMATM-1
IPOS=IMEMCMP(IOFF1)
IF(QSAME(SCR(1+(ICENT-1)*3),COORD(1,IPOS)))ILOC=IPOS
IOFF1=IOFF1+1
20 CONTINUE
IMAP(IATOM)=ILOC
IATOM=IATOM+1
11 CONTINUE
IOFF=IOFF+INUMATM
10 CONTINUE
RETURN
END
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