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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12301 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-08-12 14:44:07 +00:00
parent be1b3bd029
commit 2cff5bfbad
1 changed files with 51 additions and 18 deletions
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69
src/delete_bonds.cpp
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@ -73,11 +73,30 @@ void DeleteBonds::command(int narg, char **arg)
else if (strcmp(arg[1],"stats") == 0) style = STATS;
else error->all(FLERR,"Illegal delete_bonds command");
// setup list of types (atom,bond,etc) to consider
// use force->bounds() to allow setting of range of types
// range can be 0 to ntypes inclusive
int *tlist = NULL;
int iarg = 2;
int which;
if (style != MULTI && style != STATS) {
if (narg < 3) error->all(FLERR,"Illegal delete_bonds command");
which = force->inumeric(FLERR,arg[2]);
int n = -1;
if (style == ATOM) n = atom->ntypes;
if (style == BOND) n = atom->nbondtypes;
if (style == ANGLE) n = atom->nangletypes;
if (style == DIHEDRAL) n = atom->ndihedraltypes;
if (style == IMPROPER) n = atom->nimpropertypes;
tlist = new int[n+1];
for (int i = 0; i <= n; i++) tlist[i] = 0;
int nlo,nhi;
force->bounds(arg[2],n,nlo,nhi,0);
for (int i = nlo; i <= nhi; i++) tlist[i] = 1;
iarg++;
}
@ -114,7 +133,7 @@ void DeleteBonds::command(int narg, char **arg)
// criteria for an interaction to potentially be changed (set flag = 1)
// all atoms or any atom in interaction must be in group, based on any_flag
// for style = MULTI, all bond/angle/dihedral/improper, no other criteria
// for style = ATOM, same as MULTI, at least one atom is specified type
// for style = ATOM, same as MULTI, plus at least one atom is specified type
// for style = BOND/ANGLE/DIHEDRAL/IMPROPER, interaction is specified type
// for style = STATS only compute stats, flag is always 0
// if flag = 1
@ -125,7 +144,7 @@ void DeleteBonds::command(int narg, char **arg)
int *type = atom->type;
int nlocal = atom->nlocal;
int i,m,n,consider,flag;
int i,m,n,consider,flag,itype;
int atom1,atom2,atom3,atom4;
if (atom->avec->bonds_allow &&
@ -145,9 +164,12 @@ void DeleteBonds::command(int narg, char **arg)
if (consider) {
flag = 0;
if (style == MULTI) flag = 1;
if (style == ATOM &&
(type[i] == which || type[atom1] == which)) flag = 1;
if (style == BOND && (bond_type[i][m] == which)) flag = 1;
else if (style == ATOM) {
if (tlist[type[i]] || tlist[type[atom1]]) flag = 1;
} else if (style == BOND) {
itype = static_cast<int> (fabs(bond_type[i][m]));
if (tlist[itype]) flag = 1;
}
if (flag) {
if (undo_flag == 0 && bond_type[i][m] > 0)
bond_type[i][m] = -bond_type[i][m];
@ -179,10 +201,13 @@ void DeleteBonds::command(int narg, char **arg)
if (consider) {
flag = 0;
if (style == MULTI) flag = 1;
if (style == ATOM &&
(type[atom1] == which || type[atom2] == which ||
type[atom3] == which)) flag = 1;
if (style == ANGLE && (angle_type[i][m] == which)) flag = 1;
else if (style == ATOM) {
if (tlist[type[atom1]] || tlist[type[atom2]] ||
tlist[type[atom3]]) flag = 1;
} else if (style == ANGLE) {
itype = static_cast<int> (fabs(angle_type[i][m]));
if (tlist[itype]) flag = 1;
}
if (flag) {
if (undo_flag == 0 && angle_type[i][m] > 0)
angle_type[i][m] = -angle_type[i][m];
@ -216,10 +241,13 @@ void DeleteBonds::command(int narg, char **arg)
if (consider) {
flag = 0;
if (style == MULTI) flag = 1;
if (style == ATOM &&
(type[atom1] == which || type[atom2] == which ||
type[atom3] == which || type[atom4] == which)) flag = 1;
if (style == DIHEDRAL && (dihedral_type[i][m] == which)) flag = 1;
else if (style == ATOM) {
if (tlist[type[atom1]] || tlist[type[atom2]] ||
tlist[type[atom3]] || tlist[type[atom4]]) flag = 1;
} else if (style == DIHEDRAL) {
itype = static_cast<int> (fabs(dihedral_type[i][m]));
if (tlist[itype]) flag = 1;
}
if (flag) {
if (undo_flag == 0 && dihedral_type[i][m] > 0)
dihedral_type[i][m] = -dihedral_type[i][m];
@ -253,10 +281,13 @@ void DeleteBonds::command(int narg, char **arg)
if (consider) {
flag = 0;
if (style == MULTI) flag = 1;
if (style == ATOM &&
(type[atom1] == which || type[atom2] == which ||
type[atom3] == which || type[atom4] == which)) flag = 1;
if (style == IMPROPER && (improper_type[i][m] == which)) flag = 1;
else if (style == ATOM) {
if (tlist[type[atom1]] || tlist[type[atom2]] ||
tlist[type[atom3]] || tlist[type[atom4]]) flag = 1;
} else if (style == IMPROPER) {
itype = static_cast<int> (fabs(improper_type[i][m]));
if (tlist[itype]) flag = 1;
}
if (flag) {
if (undo_flag == 0 && improper_type[i][m] > 0)
improper_type[i][m] = -improper_type[i][m];
@ -268,6 +299,8 @@ void DeleteBonds::command(int narg, char **arg)
}
}
delete [] tlist;
// induce turn off of angles, dihedral, impropers due to turned off bonds
// induce turn off of dihedrals due to turned off angles
// all atoms or any atom in interaction must be in group, based on any_flag