Subject: DGEOM95 bug fix

From: Jeff Blaney <[email-masked]>
Date: Wed, 20 May 1998 01:25:51 -0700

A minor bug prevents automatic connectivity generation when DGEOM95 is
compiled with the latest SGI F77.  The problem is just an uninitialized
variable.  Please insert the following statement as the first line of
executable code in the main routine:

  IER = 0

The first few lines of the program should now read:

      PROGRAM DGEOM
C======================================================================
C                             DGEOM95
C                A general distance geometry program.
C
C                  COPYRIGHT 1990 DuPont Corporation
C                  COPYRIGHT 1995 Chiron Corporation
C                          All Rights Reserved.
C            This software is proprietary and confidential to
C            Chiron  Corporation  and  is  furnished  under a
C            license  agreement.   This  software may be used
C            and disclosed only in accordance with the  terms
C            of such license.
C
C            Authors:  J.M. Blaney,  G.M. Crippen, A. Dearing,
C                      J. Scott Dixon, D.C. Spellmeyer 1984-1995.
C----------------------------------------------------------------------
      INCLUDE     'DGEOM.CMN'
      PARAMETER   (MXCOM=70)
      REAL*8       EPS1,EPS2,RNDSCL
      REAL         CPUTIME
      CHARACTER*80 COMMAND(MXCOM),MOLNM(MAXSEC),STRING,FILNAM,PDBFIL
      CHARACTER*80 NEWARG,OUTNAM
      CHARACTER*2  ATYPE
      INTEGER      LCMD(MXCOM)
      LOGICAL      WRITMOL(MAXSEC),RIGID(MAXSEC),FOUND, CONST, CONSTBIN
      LOGICAL      OK, DUMP, EMB, PREFIX, SPLIT
      LOGICAL      RNDCRD

      IER = 0

C----------------------------------------------------------------------
C  Initialize timer
C----------------------------------------------------------------------
      CALL GETCPU( CPUTIME )

Thanks,

Jeff

=========================================================
Jeff Blaney             Email:  [email-masked]
Metaphorics             FAX:    510-595-3323
130 Alta Ave.           Tel:    510-652-3331 (direct)
Piedmont, CA 94611      Tel:    714-367-9091 (corporate)