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Viewing changes to src/MOLECULE/dihedral_charmm.cpp

  • Committer: Package Import Robot
  • Author(s): Anton Gladky
  • Date: 2013-11-20 22:41:36 UTC
  • mfrom: (1.2.2)
  • Revision ID: package-import@ubuntu.com-20131120224136-tzx7leh606fqnckm
Tags: 0~20131119.git7162cf0-1
* [e65b919] Imported Upstream version 0~20131119.git7162cf0
* [f7bddd4] Fix some problems, introduced by upstream recently.
* [3616dfc] Use wrap-and-sort script.
* [7e92030] Ignore quilt dir

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src/MOLECULE/dihedral_charmm.cpp
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/* ---------------------------------------------------------------------- */
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DihedralCharmm::DihedralCharmm(LAMMPS *lmp) : Dihedral(lmp) {}
 
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DihedralCharmm::DihedralCharmm(LAMMPS *lmp) : Dihedral(lmp)
 
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{
 
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  weightflag = 0;
 
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  writedata = 1;
 
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}
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/* ---------------------------------------------------------------------- */
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  // arbitrary phase angle shift could be allowed, but would break
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  //   backwards compatibility and is probably not needed
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  double k_one = force->numeric(arg[1]);
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  int multiplicity_one = force->inumeric(arg[2]);
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  int shift_one = force->inumeric(arg[3]);
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  double weight_one = force->numeric(arg[4]);
 
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  double k_one = force->numeric(FLERR,arg[1]);
 
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  int multiplicity_one = force->inumeric(FLERR,arg[2]);
 
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  int shift_one = force->inumeric(FLERR,arg[3]);
 
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  double weight_one = force->numeric(FLERR,arg[4]);
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  if (multiplicity_one < 0)
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    error->all(FLERR,"Incorrect multiplicity arg for dihedral coefficients");
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  if (weight_one < 0.0 || weight_one > 1.0)
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    error->all(FLERR,"Incorrect weight arg for dihedral coefficients");
 
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  if (weight_one > 0.0) weightflag=1;
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  int count = 0;
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  for (int i = ilo; i <= ihi; i++) {
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  // insure use of CHARMM pair_style if any weight factors are non-zero
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  // set local ptrs to LJ 14 arrays setup by Pair
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  weightflag = 0;
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  for (int i = 1; i <= atom->ndihedraltypes; i++)
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    if (weight[i] > 0.0) weightflag = 1;
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  if (weightflag) {
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    int itmp;
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    if (force->pair == NULL)
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  fwrite(&multiplicity[1],sizeof(int),atom->ndihedraltypes,fp);
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  fwrite(&shift[1],sizeof(int),atom->ndihedraltypes,fp);
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  fwrite(&weight[1],sizeof(double),atom->ndihedraltypes,fp);
 
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  fwrite(&weightflag,sizeof(int),1,fp);
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}
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/* ----------------------------------------------------------------------
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    fread(&multiplicity[1],sizeof(int),atom->ndihedraltypes,fp);
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    fread(&shift[1],sizeof(int),atom->ndihedraltypes,fp);
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    fread(&weight[1],sizeof(double),atom->ndihedraltypes,fp);
 
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    fread(&weightflag,sizeof(int),1,fp);
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  }
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  MPI_Bcast(&k[1],atom->ndihedraltypes,MPI_DOUBLE,0,world);
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  MPI_Bcast(&multiplicity[1],atom->ndihedraltypes,MPI_INT,0,world);
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  MPI_Bcast(&shift[1],atom->ndihedraltypes,MPI_INT,0,world);
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  MPI_Bcast(&weight[1],atom->ndihedraltypes,MPI_DOUBLE,0,world);
 
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  MPI_Bcast(&weightflag,1,MPI_INT,0,world);
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  for (int i = 1; i <= atom->ndihedraltypes; i++) {
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    setflag[i] = 1;
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    sin_shift[i] = sin(MY_PI*shift[i]/180.0);
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  }
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}
 
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/* ----------------------------------------------------------------------
 
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   proc 0 writes to data file
 
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------------------------------------------------------------------------- */
 
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void DihedralCharmm::write_data(FILE *fp)
 
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{
 
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  for (int i = 1; i <= atom->ndihedraltypes; i++)
 
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    fprintf(fp,"%d %g %d %d %g\n",i,k[i],multiplicity[i],shift[i],weight[i]);
 
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}
 
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