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  • Committer: Package Import Robot
  • Author(s): Daniel Leidert
  • Date: 2013-05-22 19:08:27 UTC
  • mfrom: (1.1.11) (7.1.9 sid)
  • Revision ID: package-import@ubuntu.com-20130522190827-72q0fnx5y2nm3bc0
Tags: 2.3.2+dfsg-1
* New upstream release.
* debian/control: Dropped DM-Upload-Allowed field.
  (Standards-Version): Bumped to 3.9.4.
* debian/copyright: Massive update.
* debian/upstream: Author name update.
* debian/get-orig-source.sh: Remove the windows-*/ directory too.
* debian/openbabel.install: Removed roundtrip manpage.
* debian/openbabel-gui.install: Fixed manpage name.
* debian/openbabel-gui.links: Removed unused file.
* debian/rules: Enable OpenMP. Disable tests on `nocheck'.
* debian/patches/gaussformat_nosym.patch: Dropped. Applied upstream.
* debian/patches/moldenformat_coordonly.patch: Ditto.
* debian/patches/obspectrophore_man.patch: Ditto.
* debian/patches/fix_ftbfs.patch: Added.
  - Fix several FTBFS issues in upstream build system.
* debian/patches/series: Adjusted.

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src/charges/eem.cpp
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    CHI[_nAtoms] = totalCharge;
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    // Complete ETA
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    double d;
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    OBAtom *rAtom, *cAtom;
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    for (unsigned int r = 0; r < _nAtoms; ++r)
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      {
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            ETA[c][r] = ETA[r][c];
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          }
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      }
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    for (int i = 0; i < dim; ++i)
 
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    for (unsigned int i = 0; i < dim; ++i)
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      {
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        ETA[i][_nAtoms] = -1.0;
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        ETA[_nAtoms][i] = +1.0;
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  void
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  EEMCharges::_luDecompose(double** A, std::vector<int>& I, unsigned int dim)
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  {
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    int i, j, k, kMax, iMax;
 
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    unsigned int i, j, k, kMax, iMax;
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    std::vector<double> vScales(dim, 0);
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    double maxVal = 0, dummy = 0;
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    double * pRowi = NULL;
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  void
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  EEMCharges::_luSolve(double** A, std::vector<int>& I, double* B, unsigned int dim)
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  {
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    int i, k;
 
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    unsigned int i, k;
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    for (int i = 0; i < dim; ++i) _swapRows(B, i, I[i]);
 
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    for (i = 0; i < dim; ++i) _swapRows(B, i, I[i]);
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    // forward substitution pass
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    for (k = 0; k < dim; ++k)