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Viewing changes to src/bin/optking/cartesians.h

  • 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/cartesians.h
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/*****************************************************************************
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        CARTESIANS.H
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        class declaration for cartesian
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******************************************************************************/
 
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/*! \file
 
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    \ingroup OPTKING
 
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    \brief Class declaration for cartesian coordinates
 
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*/
 
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#ifndef _psi3_bin_optking_cartesians_h_
 
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#define _psi3_bin_optking_cartesians_h_
 
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namespace psi { namespace optking {
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class cartesians {
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    double energy;
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    }
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    void print(int flag, FILE *fp_out, int new_geom_file, char *disp_label,
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               int disp_num);
 
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    void set_coord(double *geom) {
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      int i;
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      for (i=0;i<natom*3;++i)
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        coord[i] = geom[i];
 
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      int i, xyz, cnt;
 
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      for (i=0;i<natom;++i) {
 
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        for (xyz=0; xyz<3; ++xyz) {
 
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          coord[3*i+xyz] = geom[3*i+xyz];
 
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          fcoord[3*optinfo.to_dummy[i]+xyz] = geom[3*i+xyz];
 
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        }
 
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      }
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      return;
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    }
 
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    void set_fcoord(double *geom) {
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      int i;
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      for (i=0; i<nallatom*3; ++i)
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        fcoord[i] = geom[i];
 
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      int i, cnt, xyz;
 
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      for (i=0; i<nallatom; ++i) {
 
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        for (xyz=0; xyz<3; ++xyz) {
 
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          fcoord[3*i+xyz] = geom[3*i+xyz];
 
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          coord[3*optinfo.to_nodummy[i]+xyz] = geom[3*i+xyz];
 
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        }
 
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      }
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      return;
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    }
 
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    void set_grad(double *gradient) {
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      int i;
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      for (i=0;i<natom*3;++i)
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    cartesians();
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};
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}} /* namespace psi::optking */
 
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#endif