C
C $Id: wrtgrd.F,v 1.5 1998/07/16 16:40:53 jjv5 Exp arjan $
C
C------------------------------------------------------------------------
      SUBROUTINE WRTGRD(GRAD1)
C
C-RDC C     WRITES GRADIENT TO UNIT IOUT.
C
      IMPLICIT DOUBLE PRECISION (A-H,O-Z)
#include "divcon.dim"
#include "divcon.h"
      DIMENSION GRAD1(*)
C
C     LOCAL:
C
      CHARACTER CRDTYP(3,2)*12,GUNITS(3,2)*13
      DATA CRDTYP /'    BOND    ','    ANGLE   ','  DIHEDRAL  ',
     .             'X-COORDINATE','Y-COORDINATE','Z-COORDINATE'/
      DATA GUNITS /'KCAL/ANGSTROM','KCAL/RADIAN  ','KCAL/RADIAN  ',
     .             'KCAL/ANGSTROM','KCAL/ANGSTROM','KCAL/ANGSTROM'/
      DIMENSION SCALE(3)
      DATA SCALE /1.0D0,57.295779513082195D0,57.295779513082195D0/
      SAVE CRDTYP,GUNITS,SCALE
C
      IGTYP = 1
      IF(XYZSPC) IGTYP = 2
      IF(IGTYP.EQ.1)THEN
C-RDC         WRITE(IOUT,'(//" INTERNAL COORDINATE GRADIENT:")')
      ELSE
C-RDC         WRITE(IOUT,'(//" CARTESIAN COORDINATE GRADIENT:")')
      ENDIF
C
C-RDC       WRITE(IOUT,'(/" PARAMETER  ATOM  ELEMENTAL  PARAMETER",6X,
C-RDC      .              "PARAMETER"/4X,"NO.",6X,"NO.",3X,"SYMBOL",6X,
C-RDC      .              "TYPE",11X,"VALUE",13X,"GRADIENT"/)')
      DO 100 I=1,NPAR
        ITYP = IPAR(1,I)
        IATM = IPAR(2,I)
        IAI = IATNUM(IATM)
        IF(IGTYP.EQ.1)THEN
          CRD = ZMAT(ITYP,IATM)*SCALE(ITYP)
        ELSE
          CRD = XYZ(ITYP,IATM)
        ENDIF
C-RDC         WRITE(IOUT,'(1X,I5,4X,I5,6X,A2,4X,A12,2X,F11.5,1X,F12.5,
C-RDC      .               1X,A13)') I,IATM,SYMBOL(IAI),CRDTYP(ITYP,IGTYP),
C-RDC      .                         CRD,GRAD1(I),GUNITS(ITYP,IGTYP)
 100  CONTINUE
      RETURN
      END

CC-----------------------------------------------------------------CC

      SUBROUTINE WRTGRAD(GRAD1,IGTYP,GNORM1,IERROR)
C
C-RDC C     WRITES GRADIENT TO UNIT IGRD.
C
      IMPLICIT DOUBLE PRECISION (A-H,O-Z)
#include "divcon.dim"
#include "divcon.h"
      DIMENSION GRAD1(*)
C
C     LOCAL:
C
      CHARACTER CRDTYP(3,2)*12,GUNITS(3,2)*13
      DIMENSION GINT(3,MAXATM),WXYZ(3,MAXATM),SCALE(3)
      DATA CRDTYP /'    BOND    ','    ANGLE   ','  DIHEDRAL  ',
     .             'X-COORDINATE','Y-COORDINATE','Z-COORDINATE'/
      DATA GUNITS /'KCAL/ANGSTROM','KCAL/RADIAN  ','KCAL/RADIAN  ',
     .             'KCAL/ANGSTROM','KCAL/ANGSTROM','KCAL/ANGSTROM'/
      DATA SCALE /1.0D0,57.295779513082195D0,57.295779513082195D0/
      SAVE CRDTYP,GUNITS,SCALE
C
C     CONVERT CARTESIAN GRADIENT TO INTERNAL COORDINATES UNLESS THE
C     USER HAS REQUESTED THAT EVERYTHING BE DONE IN XYZ COORDINATES.
C
      IF(.NOT.XYZSPC)THEN
         CALL G2INT(GRAD1,WXYZ,GINT,IERROR)
         IF(IERROR.NE.0) RETURN
         GNORM1 = 0.0D0
C
C       FOR INTERNAL COORDINATE GRADIENT, STORE ONLY ENTRIES ASSOCIATED
C       WITH PARAMETERS THAT HAVE BEEN FLAGGED FOR OPTIMIZATION.
C
         IJ = 0
         DO 20 I=1,NATOMS
            DO 10 J=1,3
               IF(IOPT(J,I).NE.0)THEN
                  IJ = IJ + 1
                  GRAD1(IJ) = GINT(J,I)
                  GNORM1 = GNORM1 + GRAD1(IJ)**2
               ENDIF
 10         CONTINUE
 20      CONTINUE
         GNORM1 = DSQRT(GNORM1)
      ELSE
         GNORM1 = 0.0D0
         IJ = 0
         DO 40 I=1,NATOMS
            DO 30 J=1,3
               IJ = IJ + 1
               GNORM1 = GNORM1 + GRAD1(IJ)**2
 30         CONTINUE
 40      CONTINUE
         GNORM1 = DSQRT(GNORM1)
      ENDIF

      DO 100 I=1,NPAR
         ITYP = IPAR(1,I)
         IATM = IPAR(2,I)
         IAI = IATNUM(IATM)
         IF(IGTYP.EQ.1)THEN
            CRD = ZMAT(ITYP,IATM)*SCALE(ITYP)
         ELSE
            CRD = XYZ(ITYP,IATM)
         ENDIF
C-RDC          WRITE(IGRD,'(1X,I5,4X,I5,6X,A2,4X,A12,2X,F11.5,1X,F12.5,
C-RDC      .        1X,A13)') I,IATM,SYMBOL(IAI),CRDTYP(ITYP,IGTYP),
C-RDC      .        CRD,GRAD1(I),GUNITS(ITYP,IGTYP)
 100  CONTINUE

      END