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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11523 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-02-11 16:29:28 +00:00
parent 0064c5bcce
commit 4c297a50a7
1 changed files with 13 additions and 4 deletions
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17
src/read_data.cpp
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@ -173,6 +173,15 @@ void ReadData::command(int narg, char **arg)
domain->box_exist = 1;
update->ntimestep = 0;
// insure extra settings are applied before grow(),
// even if no topology in file
// if topology is in file, realloc and another grow() is done below
atom->bond_per_atom = atom->extra_bond_per_atom;
atom->angle_per_atom = atom->extra_angle_per_atom;
atom->dihedral_per_atom = atom->extra_dihedral_per_atom;
atom->improper_per_atom = atom->extra_improper_per_atom;
int n;
if (comm->nprocs == 1) n = static_cast<int> (atom->natoms);
else n = static_cast<int> (LB_FACTOR * atom->natoms / comm->nprocs);
@ -437,7 +446,7 @@ void ReadData::command(int narg, char **arg)
memory->destroy(atom->bond_atom);
atom->bond_type = NULL;
atom->bond_atom = NULL;
} else atom->bond_per_atom = atom->extra_bond_per_atom;
}
if (angleflag) {
memory->destroy(atom->angle_type);
@ -446,7 +455,7 @@ void ReadData::command(int narg, char **arg)
memory->destroy(atom->angle_atom3);
atom->angle_type = NULL;
atom->angle_atom1 = atom->angle_atom2 = atom->angle_atom3 = NULL;
} else atom->angle_per_atom = atom->extra_angle_per_atom;
}
if (dihedralflag) {
memory->destroy(atom->dihedral_type);
@ -457,7 +466,7 @@ void ReadData::command(int narg, char **arg)
atom->dihedral_type = NULL;
atom->dihedral_atom1 = atom->dihedral_atom2 =
atom->dihedral_atom3 = atom->dihedral_atom4 = NULL;
} else atom->dihedral_per_atom = atom->extra_dihedral_per_atom;
}
if (improperflag) {
memory->destroy(atom->improper_type);
@ -468,7 +477,7 @@ void ReadData::command(int narg, char **arg)
atom->improper_type = NULL;
atom->improper_atom1 = atom->improper_atom2 =
atom->improper_atom3 = atom->improper_atom4 = NULL;
} else atom->improper_per_atom = atom->extra_improper_per_atom;
}
atom->avec->grow(atom->nmax);
}