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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-09-23 18:06:55 +00:00
parent 2d99de131d
commit 19e8c92a90
468 changed files with 4628 additions and 5204 deletions
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24
src/delete_bonds.cpp
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@ -38,12 +38,12 @@ DeleteBonds::DeleteBonds(LAMMPS *lmp) : Pointers(lmp) {}
void DeleteBonds::command(int narg, char **arg)
{
if (domain->box_exist == 0)
error->all("Delete_bonds command before simulation box is defined");
error->all(FLERR,"Delete_bonds command before simulation box is defined");
if (atom->natoms == 0)
error->all("Delete_bonds command with no atoms existing");
error->all(FLERR,"Delete_bonds command with no atoms existing");
if (atom->molecular == 0)
error->all("Cannot use delete_bonds with non-molecular system");
if (narg < 2) error->all("Illegal delete_bonds command");
error->all(FLERR,"Cannot use delete_bonds with non-molecular system");
if (narg < 2) error->all(FLERR,"Illegal delete_bonds command");
// init entire system since comm->borders is done
// comm::init needs neighbor::init needs pair::init needs kspace::init, etc
@ -57,7 +57,7 @@ void DeleteBonds::command(int narg, char **arg)
// identify group
int igroup = group->find(arg[0]);
if (igroup == -1) error->all("Cannot find delete_bonds group ID");
if (igroup == -1) error->all(FLERR,"Cannot find delete_bonds group ID");
int groupbit = group->bitmask[igroup];
// set style and which = type value
@ -70,12 +70,12 @@ void DeleteBonds::command(int narg, char **arg)
else if (strcmp(arg[1],"dihedral") == 0) style = DIHEDRAL;
else if (strcmp(arg[1],"improper") == 0) style = IMPROPER;
else if (strcmp(arg[1],"stats") == 0) style = STATS;
else error->all("Illegal delete_bonds command");
else error->all(FLERR,"Illegal delete_bonds command");
int iarg = 2;
int which;
if (style != MULTI && style != STATS) {
if (narg < 3) error->all("Illegal delete_bonds command");
if (narg < 3) error->all(FLERR,"Illegal delete_bonds command");
which = atoi(arg[2]);
iarg++;
}
@ -90,7 +90,7 @@ void DeleteBonds::command(int narg, char **arg)
if (strcmp(arg[iarg],"undo") == 0) undo_flag = 1;
else if (strcmp(arg[iarg],"remove") == 0) remove_flag = 1;
else if (strcmp(arg[iarg],"special") == 0) special_flag = 1;
else error->all("Illegal delete_bonds command");
else error->all(FLERR,"Illegal delete_bonds command");
iarg++;
}
@ -130,7 +130,7 @@ void DeleteBonds::command(int narg, char **arg)
for (i = 0; i < nlocal; i++) {
for (m = 0; m < num_bond[i]; m++) {
atom1 = atom->map(atom->bond_atom[i][m]);
if (atom1 == -1) error->one("Bond atom missing in delete_bonds");
if (atom1 == -1) error->one(FLERR,"Bond atom missing in delete_bonds");
if (mask[i] & groupbit && mask[atom1] & groupbit) {
flag = 0;
if (style == MULTI) flag = 1;
@ -158,7 +158,7 @@ void DeleteBonds::command(int narg, char **arg)
atom2 = atom->map(atom->angle_atom2[i][m]);
atom3 = atom->map(atom->angle_atom3[i][m]);
if (atom1 == -1 || atom2 == -1 || atom3 == -1)
error->one("Angle atom missing in delete_bonds");
error->one(FLERR,"Angle atom missing in delete_bonds");
if (mask[atom1] & groupbit && mask[atom2] & groupbit &&
mask[atom3] & groupbit) {
flag = 0;
@ -189,7 +189,7 @@ void DeleteBonds::command(int narg, char **arg)
atom3 = atom->map(atom->dihedral_atom3[i][m]);
atom4 = atom->map(atom->dihedral_atom4[i][m]);
if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1)
error->one("Dihedral atom missing in delete_bonds");
error->one(FLERR,"Dihedral atom missing in delete_bonds");
if (mask[atom1] & groupbit && mask[atom2] & groupbit &&
mask[atom3] & groupbit && mask[atom4] & groupbit) {
flag = 0;
@ -220,7 +220,7 @@ void DeleteBonds::command(int narg, char **arg)
atom3 = atom->map(atom->improper_atom3[i][m]);
atom4 = atom->map(atom->improper_atom4[i][m]);
if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1)
error->one("Improper atom missing in delete_bonds");
error->one(FLERR,"Improper atom missing in delete_bonds");
if (mask[atom1] & groupbit && mask[atom2] & groupbit &&
mask[atom3] & groupbit && mask[atom4] & groupbit) {
flag = 0;