C
C $Id: wrtrst.F,v 1.3 1998/07/16 16:40:56 jjv5 Exp arjan $
C
C------------------------------------------------------------------------
      SUBROUTINE WRTRST
C
C-RDC C     WRITES LATEST COORDINATES TO RESTART FILE divcon.rst AND,
C     IF THE 'TRAJECTORY' KEYWORD HAS BEEN SPECIFIED, COORDINATES
C     WILL BE APPENDED TO divcon.trj.
C
      IMPLICIT DOUBLE PRECISION (A-H,O-Z)
#include "divcon.dim"
#include "divcon.h"
C
C     LOCAL:
C
      LOGICAL TRAJEC,FIRST
      DATA FIRST /.TRUE./
      SAVE FIRST
      DIMENSION SCALE(3)
C
      SCALE(1) = 1.0D0
      SCALE(2) = DEGREE
      SCALE(3) = DEGREE
C
      TRAJEC = INDEX(KEYWRD,'TRAJECTORY').NE.0
C
C-RDC       WRITE(IOUT,'(/" WRITING RESTART FILE")')
C-RDC       IF(SCREEN) WRITE(ISCR,'(/" WRITING RESTART FILE")')
      IF(TRAJEC)THEN
C-RDC         WRITE(IOUT,'(" APPENDING TO TRAJECTORY FILE")')
C-RDC         IF(SCREEN) WRITE(ISCR,'(" APPENDING TO TRAJECTORY FILE")')
      ENDIF
C
      OPEN(IRST,FILE=FNAME(4),STATUS=FSTAT(4))
C
C     OPEN TRAJECTORY FILE ONLY ON FIRST CALL.
C
      IF(FIRST)THEN
        FIRST = .FALSE.
        IF(TRAJEC)THEN
          OPEN(ITRJ,FILE=FNAME(6),STATUS=FSTAT(6))
C-RDC           WRITE(ITRJ,'(I6)') NATOMS
        ENDIF
      ENDIF
      IF(CART)THEN
        DO 100 I=1,NATOMS
          IAI = IATNUM(I)
C-RDC           WRITE(IRST,'(A2,2X,3F20.14)') SYMBOL(IAI),
C-RDC      .                                 (XYZ(J,I),J=1,3)
 100    CONTINUE
      ELSE
        IF(XYZSPACE)THEN
          DO 200 I=2,NATOMS
            IA = IZMAT(1,I)
            CALL BLENG(XYZ,I,IA,ZMAT(1,I))
            IF(I.GT.2)THEN
              IB = IZMAT(2,I)
              CALL BNDANG(XYZ,I,IA,IB,ZMAT(2,I))
            ENDIF
            IF(I.GT.3)THEN
              IC = IZMAT(3,I)
              CALL DIHEDR(XYZ,I,IA,IB,IC,ZMAT(3,I))
            ENDIF
 200      CONTINUE
        ENDIF
        DO 300 I=1,NATOMS
          IAI = IATNUM(I)
C-RDC           WRITE(IRST,'(A2,2X,3F20.14,3I5)') SYMBOL(IAI),
C-RDC      .                                     (SCALE(J)*ZMAT(J,I),J=1,3),
C-RDC      .                                     (IZMAT(J,I),J=1,3)
 300    CONTINUE
      ENDIF
      CLOSE(IRST)
C
C-RDC C     WRITE TRAJECTORY FILE IN CARTESIAN COORDINATES ONLY.
C
      IF(TRAJEC)THEN
        DO 400 I=1,NATOMS,2
C
C         TWO ATOMS PER LINE:
C
          I1 = I
          I2 = MIN(I+1,NATOMS)
C-RDC           WRITE(ITRJ,'(6F12.6)') ((XYZ(K,IATM),K=1,3),IATM=I1,I2)
 400    CONTINUE
      ENDIF
      RETURN
      END