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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8199 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-06-01 16:41:08 +00:00
parent e2f8449535
commit 75d99d30f5
6 changed files with 1173 additions and 17 deletions
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17
src/atom.cpp
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@ -402,7 +402,8 @@ void Atom::modify_params(int narg, char **arg)
else if (strcmp(arg[iarg+1],"hash") == 0) map_style = 2;
else error->all(FLERR,"Illegal atom_modify command");
if (domain->box_exist)
error->all(FLERR,"Atom_modify map command after simulation box is defined");
error->all(FLERR,
"Atom_modify map command after simulation box is defined");
iarg += 2;
} else if (strcmp(arg[iarg],"first") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal atom_modify command");
@ -670,7 +671,7 @@ int Atom::map_find_hash(int global)
/* ----------------------------------------------------------------------
add unique tags to any atoms with tag = 0
new tags are grouped by proc and start after max current tag
called after creating new atoms
called after creating new atoms
------------------------------------------------------------------------- */
void Atom::tag_extend()
@ -1051,7 +1052,8 @@ void Atom::data_dihedrals(int n, char *buf)
atom4 <= 0 || atom4 > map_tag_max)
error->one(FLERR,"Invalid atom ID in Dihedrals section of data file");
if (itype <= 0 || itype > ndihedraltypes)
error->one(FLERR,"Invalid dihedral type in Dihedrals section of data file");
error->one(FLERR,
"Invalid dihedral type in Dihedrals section of data file");
if ((m = map(atom2)) >= 0) {
dihedral_type[m][num_dihedral[m]] = itype;
dihedral_atom1[m][num_dihedral[m]] = atom1;
@ -1110,7 +1112,8 @@ void Atom::data_impropers(int n, char *buf)
atom4 <= 0 || atom4 > map_tag_max)
error->one(FLERR,"Invalid atom ID in Impropers section of data file");
if (itype <= 0 || itype > nimpropertypes)
error->one(FLERR,"Invalid improper type in Impropers section of data file");
error->one(FLERR,
"Invalid improper type in Impropers section of data file");
if ((m = map(atom2)) >= 0) {
improper_type[m][num_improper[m]] = itype;
improper_atom1[m][num_improper[m]] = atom1;
@ -1177,7 +1180,8 @@ void Atom::set_mass(const char *str)
int n = sscanf(str,"%d %lg",&itype,&mass_one);
if (n != 2) error->all(FLERR,"Invalid mass line in data file");
if (itype < 1 || itype > ntypes) error->all(FLERR,"Invalid type for mass set");
if (itype < 1 || itype > ntypes)
error->all(FLERR,"Invalid type for mass set");
mass[itype] = mass_one;
mass_setflag[itype] = 1;
@ -1193,7 +1197,8 @@ void Atom::set_mass(const char *str)
void Atom::set_mass(int itype, double value)
{
if (mass == NULL) error->all(FLERR,"Cannot set mass for this atom style");
if (itype < 1 || itype > ntypes) error->all(FLERR,"Invalid type for mass set");
if (itype < 1 || itype > ntypes)
error->all(FLERR,"Invalid type for mass set");
mass[itype] = value;
mass_setflag[itype] = 1;