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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/grad_energy.cc
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/*** GRAD_ENERGY computes a file11 entry from energies in chkpt Rollin King, 2002 ***/ 
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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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/*! \file
 
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    \ingroup OPTKING
 
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    \brief GRAD_ENERGY computes a file11 entry from energies in chkpt Rollin King, 2002
 
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*/
 
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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 <ctype.h>
 
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#include <cstdlib>
 
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#include <cstring>
 
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#include <cctype>
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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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#include <libpsio/psio.h>
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#include <psifiles.h>
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}
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#define EXTERN
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#include "opt.h"
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#include "bond_lengths.h"
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#define MAX_LINE 132
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namespace psi { namespace optking {
 
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double **compute_B(internals &simples, salc_set &symm);
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void grad_energy(cartesians &carts, internals &simples, salc_set &symm) {
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    fp_energy_dat = fopen("energy.dat", "r");
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    rewind (fp_energy_dat);
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    line1 = new char[MAX_LINE+1];
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    for (i=0; i<num_disps; ++i) {
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      fgets(line1, MAX_LINE, fp_energy_dat);
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      sscanf(line1, "%lf", &(energies[i]));
 
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    // ACS (11/06) Allow external program to be used to compute energies
 
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    if(optinfo.external_energies){
 
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      /* Read the first energy and dump it as the reference energy */
 
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      double temp;
 
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      fscanf(fp_energy_dat,"%lf",&temp);
 
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      open_PSIF();
 
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      psio_write_entry(PSIF_OPTKING, "OPT: Reference energy",(char *) &(temp), sizeof(double));
 
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      close_PSIF();
 
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    }
 
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    for (i=0; i<num_disps; i++) {
 
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      fscanf(fp_energy_dat,"%lf",&(energies[i]));
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    }
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    fclose(fp_energy_dat);
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    delete [] line1;
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  for (i=0;i<symm.get_num();++i) {
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    fprintf(outfile,"Coordinate %d: ",i);
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    for (j=0;j<optinfo.points-1;++j)
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      fprintf(outfile,"%15.10lf",energies[++cnt]);
 
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      fprintf(outfile,"%15.10lf ",energies[++cnt]);
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    fprintf(outfile,"\n");
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  }
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  fflush(outfile);
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  */
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}
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}} /* namespace psi::optking */
 
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