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Viewing changes to src/bin/oeprop/connectivity.c

  • 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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Lines of Context:
src/bin/oeprop/connectivity.c
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#define EXTERN
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#include "includes.h"
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#include "prototypes.h"
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#include "globals.h"
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#define VDW_SCALE 0.5
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void compute_connectivity()
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{
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  int i, j;
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  int zi, zj;
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  double radius_i, radius_j, rij;
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#include <vdw_radii.h>
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  connectivity = init_int_matrix(natom,natom);
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  for(i=0;i<natom;i++) {
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    zi = (int)zvals[i];
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    radius_i = (zi <= LAST_VDW_RADII_INDEX) ? atomic_vdw_radii[zi] : atomic_vdw_radii[0];
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    radius_i /= _bohr2angstroms;
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    for(j=0;j<i;j++) {
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      zj = (int)zvals[j];
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      radius_j = (zj <= LAST_VDW_RADII_INDEX) ? atomic_vdw_radii[zj] : atomic_vdw_radii[0];
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      radius_j /= _bohr2angstroms;
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      rij = sqrt((geom[i][0] - geom[j][0])*(geom[i][0] - geom[j][0]) +
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                 (geom[i][1] - geom[j][1])*(geom[i][1] - geom[j][1]) +
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                 (geom[i][2] - geom[j][2])*(geom[i][2] - geom[j][2]));
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      if (rij <= VDW_SCALE*(radius_i + radius_j))
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        connectivity[i][j] = connectivity[j][i] = 1;
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    }
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  }
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  return;
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}