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Viewing changes to examples/COUPLE/lammps_quest/lmpqst.cpp

  • Committer: Package Import Robot
  • Author(s): Anton Gladky
  • Date: 2015-04-29 23:44:49 UTC
  • mfrom: (5.1.3 experimental)
  • Revision ID: package-import@ubuntu.com-20150429234449-mbhy9utku6hp6oq8
Tags: 0~20150313.gitfa668e1-1
Upload into unstable.

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examples/COUPLE/lammps_quest/lmpqst.cpp
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  double boxyhi = *((double *) lammps_extract_global(info->lmp,"boxyhi"));
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  double boxzlo = *((double *) lammps_extract_global(info->lmp,"boxzlo"));
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  double boxzhi = *((double *) lammps_extract_global(info->lmp,"boxzhi"));
 
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  double boxxy = *((double *) lammps_extract_global(info->lmp,"xy"));
 
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  double boxxz = *((double *) lammps_extract_global(info->lmp,"xz"));
 
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  double boxyz = *((double *) lammps_extract_global(info->lmp,"yz"));
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  double xprd = (boxxhi-boxxlo)/ANGSTROM_per_BOHR;
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  double yprd = (boxyhi-boxylo)/ANGSTROM_per_BOHR;
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  double zprd = (boxzhi-boxzlo)/ANGSTROM_per_BOHR;
 
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  double xy = boxxy/ANGSTROM_per_BOHR;
 
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  double xz = boxxz/ANGSTROM_per_BOHR;
 
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  double yz = boxyz/ANGSTROM_per_BOHR;
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  if (info->me == 0) {
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    sprintf(boxlines[0],"%g %g %g\n",xprd,0.0,0.0);
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    sprintf(boxlines[1],"%g %g %g\n",0.0,yprd,0.0);
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    sprintf(boxlines[2],"%g %g %g\n",0.0,0.0,zprd);
 
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    sprintf(boxlines[1],"%g %g %g\n",xy,yprd,0.0);
 
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    sprintf(boxlines[2],"%g %g %g\n",xz,yz,zprd);
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  }
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  // xlines = x for atoms on each proc converted to text lines