C C $Id: setopt.F,v 1.3 1998/07/16 16:40:43 jjv5 Exp arjan $ C C------------------------------------------------------------------------ SUBROUTINE SETOPT C C SETS UP THE CORRESPONDENCE BETWEEN THE OPTIMIZABLE GEOMETRIC C PARAMETERS AND THE Z-MATRIX OR XYZ ARRAY. THIS FILLS IN THE C INFORMATION IN COMMON BLOCK /OPTMZE/. C IMPLICIT DOUBLE PRECISION (A-H,O-Z) #include "divcon.dim" #include "divcon.h" C C npar = 0 IF(XYZSPC)THEN DO 20 I=1,NATOMS DO 10 J=1,3 NPAR = NPAR + 1 IPAR(1,NPAR) = J IPAR(2,NPAR) = I 10 CONTINUE 20 CONTINUE ELSE DO 40 I=2,NATOMS DO 30 J=1,MIN(I-1,3) IF(IOPT(J,I).EQ.1)THEN NPAR = NPAR + 1 IPAR(1,NPAR) = J IPAR(2,NPAR) = I ENDIF 30 CONTINUE 40 CONTINUE ENDIF RETURN END