C C $Id: wrtpdb.F,v 1.2 1998/07/16 16:40:55 jjv5 Exp arjan $ C C------------------------------------------------------------------------ SUBROUTINE WRTPDB C C-RDC C WRITES OUT COORDINATES IN PDB FORMAT TO FILE 'divcon.pdb'. C IMPLICIT DOUBLE PRECISION (A-H,O-Z) #include "divcon.dim" #include "divcon.h" OPEN(IPDB,FILE=FNAME(5),STATUS=FSTAT(5)) C IF(NRES.EQ.0)THEN NRES = 1 IRPNT(1) = 1 IRPNT(2) = NATOMS + 1 ENDIF IATM = 0 DO 100 IRES=1,NRES DO 50 I=IRPNT(IRES),IRPNT(IRES+1)-1 C C SKIP DUMMY ATOMS. C IF(IATNUM(I).EQ.0) GO TO 50 IATM = IATM + 1 C-RDC WRITE(IPDB,'("ATOM ",I5,2X,A2,2X,I3.3,3X,I4,3X, C-RDC . 3F8.3)') IATM,SYMBOL(IATNUM(I)), C-RDC . IRES,IRES,(XYZ(J,I),J=1,3) 50 CONTINUE 100 CONTINUE C-RDC WRITE(IPDB,'("END")') RETURN END