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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14868 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-04-22 17:54:49 +00:00
parent 184d5dc0f0
commit 08271a0200
12 changed files with 272 additions and 39 deletions
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68
src/read_data.cpp
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@ -123,6 +123,7 @@ void ReadData::command(int narg, char **arg)
// optional args
addflag = NONE;
coeffflag = 1;
id_offset = 0;
offsetflag = shiftflag = 0;
toffset = boffset = aoffset = doffset = ioffset = 0;
@ -172,7 +173,9 @@ void ReadData::command(int narg, char **arg)
if (domain->dimension == 2 && shift[2] != 0.0)
error->all(FLERR,"Non-zero read_data shift z value for 2d simulation");
iarg += 4;
} else if (strcmp(arg[iarg],"nocoeff") == 0) {
coeffflag = 0;
iarg ++;
} else if (strcmp(arg[iarg],"extra/atom/types") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
extra_atom_types = force->inumeric(FLERR,arg[iarg+1]);
@ -279,6 +282,49 @@ void ReadData::command(int narg, char **arg)
MPI_Allreduce(&max,&id_offset,1,MPI_LMP_TAGINT,MPI_MAX,world);
}
// set up pointer to hold original styles while we replace them with "zero"
Pair *saved_pair = NULL;
Bond *saved_bond = NULL;
Angle *saved_angle = NULL;
Dihedral *saved_dihedral = NULL;
Improper *saved_improper = NULL;
KSpace *saved_kspace = NULL;
if (coeffflag == 0) {
char *coeffs[2];
coeffs[0] = (char *) "10.0";
coeffs[1] = (char *) "nocoeff";
saved_pair = force->pair;
force->pair = NULL;
force->create_pair("zero",0);
if (force->pair) force->pair->settings(2,coeffs);
coeffs[0] = coeffs[1];
saved_bond = force->bond;
force->bond = NULL;
force->create_bond("zero",0);
if (force->bond) force->bond->settings(1,coeffs);
saved_angle = force->angle;
force->angle = NULL;
force->create_angle("zero",0);
if (force->angle) force->angle->settings(1,coeffs);
saved_dihedral = force->dihedral;
force->dihedral = NULL;
force->create_dihedral("zero",0);
if (force->dihedral) force->dihedral->settings(1,coeffs);
saved_improper = force->improper;
force->improper = NULL;
force->create_improper("zero",0);
if (force->improper) force->improper->settings(1,coeffs);
saved_kspace = force->kspace;
force->kspace = NULL;
}
// -----------------------------------------------------------------
// perform 1-pass read if no molecular topology in file
@ -778,6 +824,26 @@ void ReadData::command(int narg, char **arg)
error->all(FLERR,
"Read_data shrink wrap did not assign all atoms correctly");
}
// restore old styles, when reading with nocoeff flag given
if (coeffflag == 0) {
if (force->pair) delete force->pair;
force->pair = saved_pair;
if (force->bond) delete force->bond;
force->bond = saved_bond;
if (force->angle) delete force->angle;
force->angle = saved_angle;
if (force->dihedral) delete force->dihedral;
force->dihedral = saved_dihedral;
if (force->improper) delete force->improper;
force->improper = saved_improper;
force->kspace = saved_kspace;
}
}
/* ----------------------------------------------------------------------