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  • Committer: Bazaar Package Importer
  • Author(s): Michael Banck, Michael Banck, Daniel Leidert
  • Date: 2009-02-23 00:12:02 UTC
  • mfrom: (1.1.2 upstream)
  • Revision ID: james.westby@ubuntu.com-20090223001202-rutldoy3dimfpesc
Tags: 3.4.0-1
* New upstream release.

[ Michael Banck ]
* debian/patches/01_DESTDIR.dpatch: Refreshed.
* debian/patches/02_FHS.dpatch: Removed, applied upstream.
* debian/patches/03_debian_docdir: Likewise.
* debian/patches/04_man.dpatch: Likewise.
* debian/patches/06_466828_fix_gcc_43_ftbfs.dpatch: Likewise.
* debian/patches/07_464867_move_executables: Fixed and refreshed.
* debian/patches/00list: Adjusted.
* debian/control: Improved description.
* debian/patches-held: Removed.
* debian/rules (install/psi3): Do not ship the ruby bindings for now.

[ Daniel Leidert ]
* debian/rules: Fix txtdir via DEB_MAKE_INSTALL_TARGET.
* debian/patches/01_DESTDIR.dpatch: Refreshed.

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src/bin/optking/read_constraints.cc
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/* READ_CONSTRAINTS reads constraints from  "FIXED_INTCO" section of input
 
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/*! \file
 
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    \ingroup OPTKING
 
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    \brief READ_CONSTRAINTS reads constraints from  "FIXED_INTCO" section of input
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   or intco files, the constrained internals must already be present in the
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   list of all of the simple internal coordinates
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*/
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#if HAVE_CMATH
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# include <cmath>
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#else
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# include <math.h>
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#endif
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extern "C" {
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#include <stdio.h>
 
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#include <cmath>
 
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#include <cstdio>
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#include <libchkpt/chkpt.h>
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#include <stdlib.h>
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#include <string.h>
 
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#include <cstdlib>
 
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#include <cstring>
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#include <libciomr/libciomr.h>
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#include <libipv1/ip_lib.h>
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#include <physconst.h>
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}
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#define EXTERN
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#include "opt.h"
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#include "internals.h"
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#include "salc.h"
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namespace psi { namespace optking {
 
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int *read_constraints(internals &simples) {
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  int num_type, i,j,a,b,c,d,cnt,*sign,id;
 
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  int num_type, i,j,a,b,c,d,cnt,*sign,id, intco_type, sub_index, sub_index2;
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  int iconstraints, *constraints;
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  optinfo.constraints_present = 0;
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  optinfo.nconstraints = 0;
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  iconstraints = 0;
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  fprintf(outfile,"Searching for geometrical constraints...");
 
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  fprintf(outfile,"\nSearching for geometrical constraints...");
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  if (ip_exist(":FIXED_INTCO",0)) {
 
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  if ((ip_exist(":FIXED_INTCO",0)) || (optinfo.fix_interfragment) || (optinfo.fix_intrafragment)) {
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    ip_cwk_clear(); /* search only fixed_intco */
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    ip_cwk_add(":FIXED_INTCO");
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          }
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        }
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      }
 
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      if (optinfo.fix_interfragment) { /* freeze all interfragment coordinates */
 
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        for (i=0; i<simples.frag.get_num(); ++i) {
 
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          id = simples.frag.get_id(i);
 
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          if (!cnt) {
 
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            constraints[iconstraints++] = simples.id_to_index(id);
 
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            if (iconstraints == 1) fprintf(outfile,"Coordinates to be constrained:\n");
 
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            fprintf(outfile,"Fragment coordinate %d\n", id);
 
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          } 
 
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          else {
 
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            optinfo.nconstraints++;
 
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          } 
 
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        }
 
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      }
 
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      else if (ip_exist("FRAG",0)) { /* freeze user-specified interfragment coordinates */
 
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        num_type = 0;
 
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        ip_count("FRAG",&num_type,0);
 
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        for(i=0; i<num_type; ++i) {
 
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          ip_data("FRAG","%d",&(id),2,i,0);
 
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          if (!cnt) {
 
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            constraints[iconstraints++] = simples.id_to_index(id);
 
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            if (iconstraints == 1) fprintf(outfile,"Coordinates to be constrained:\n");
 
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            fprintf(outfile,"Fragment coordinate %d\n", id);
 
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          } 
 
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          else {
 
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            optinfo.nconstraints++;
 
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          } 
 
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        }
 
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      }
 
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      if (optinfo.fix_intrafragment) { /* fix everything EXCEPT interfragment coordinates */
 
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        for (i=0; i<simples.get_num(); ++i) {
 
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          id = simples.index_to_id(i);
 
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          simples.locate_id(id, &intco_type, &sub_index, &sub_index2);
 
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          if (intco_type != FRAG_TYPE) {
 
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            if (!cnt) {
 
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              constraints[iconstraints++] = simples.id_to_index(id);
 
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              if (iconstraints == 1) fprintf(outfile,"Coordinates to be constrained:\n");
 
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              if (iconstraints == 1) fprintf(outfile,"Simple coordinates:\n");
 
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              fprintf(outfile," %d", id);
 
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            }
 
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            else { 
 
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              optinfo.nconstraints++;
 
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            } 
 
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          }
 
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        }
 
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      }
 
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      if (cnt) fprintf(outfile,"%d found.\n",optinfo.nconstraints);
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    } /* end cnt loop */
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  return constraints;
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}
 
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}} /* namespace psi::optking */
 
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