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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/lib/libchkpt/fgeom.cc
 
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/*!
 
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  \file
 
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  \ingroup CHKPT
 
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*/
 
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#include <cstdio>
 
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#include <cstdlib>
 
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#include <psifiles.h>
 
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#include <libpsio/psio.hpp>
 
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extern "C" {
 
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        #include <libchkpt/chkpt.h>
 
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}
 
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#include <libchkpt/chkpt.hpp>
 
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using namespace psi;
 
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double **Chkpt::rd_fgeom(void)
 
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{
 
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        int nallatom;
 
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        double **fgeom;
 
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        char *keyword;
 
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        keyword = build_keyword("Full cartesian geometry");
 
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        nallatom = rd_nallatom();
 
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        fgeom = matrix<double>(nallatom,3);
 
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        psio->read_entry(PSIF_CHKPT, keyword, (char *) fgeom[0],
 
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                                        (int) 3*nallatom*sizeof(double));
 
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        free(keyword);
 
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        return  fgeom;
 
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}
 
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void Chkpt::wt_fgeom(double **fgeom)
 
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{
 
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        int nallatom;
 
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        char *keyword;
 
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        keyword = build_keyword("Full cartesian geometry");
 
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        nallatom = rd_nallatom();
 
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        psio->write_entry(PSIF_CHKPT, keyword, (char *) fgeom[0],
 
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                (int) 3*nallatom*sizeof(double));
 
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        free(keyword);
 
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}
 
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extern "C" {
 
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/*!
 
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** chkpt_rd_fgeom():  Reads in full cartesian geometry including dummy atoms
 
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**
 
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** takes no arguments.
 
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** returns: double **full_geom;
 
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** \ingroup CHKPT    
 
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*/
 
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        double **chkpt_rd_fgeom(void)
 
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        {
 
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                return _default_chkpt_lib_->rd_fgeom();
 
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        }
 
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/*!
 
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** chkpt_wt_fgeom():  Writes out full cartesian geometry including dummy atoms
 
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**
 
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** arguments: 
 
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**   \param full_geom = Matrix for cartesian coordinates
 
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**
 
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** returns: none
 
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** \ingroup CHKPT 
 
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*/
 
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        void chkpt_wt_fgeom(double **fgeom)
 
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        {
 
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                _default_chkpt_lib_->wt_fgeom(fgeom);
 
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        }
 
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}