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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13748 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2015-07-28 14:37:39 +00:00
parent c0354ea1b5
commit f851538729
1 changed files with 51 additions and 0 deletions
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51
src/molecule.cpp
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@ -536,6 +536,11 @@ void Molecule::coords(char *line)
int tmp;
for (int i = 0; i < natoms; i++) {
readline(line);
if (i == 0) {
int nwords = atom->count_words(line);
if (nwords != 4)
error->all(FLERR,"Invalid Coords section in molecule file");
}
sscanf(line,"%d %lg %lg %lg",&tmp,&x[i][0],&x[i][1],&x[i][2]);
}
@ -556,6 +561,11 @@ void Molecule::types(char *line)
int tmp;
for (int i = 0; i < natoms; i++) {
readline(line);
if (i == 0) {
int nwords = atom->count_words(line);
if (nwords != 2)
error->all(FLERR,"Invalid Types section in molecule file");
}
sscanf(line,"%d %d",&tmp,&type[i]);
type[i] += toffset;
}
@ -577,6 +587,11 @@ void Molecule::charges(char *line)
int tmp;
for (int i = 0; i < natoms; i++) {
readline(line);
if (i == 0) {
int nwords = atom->count_words(line);
if (nwords != 2)
error->all(FLERR,"Invalid Charges section in molecule file");
}
sscanf(line,"%d %lg",&tmp,&q[i]);
}
}
@ -591,6 +606,11 @@ void Molecule::diameters(char *line)
maxradius = 0.0;
for (int i = 0; i < natoms; i++) {
readline(line);
if (i == 0) {
int nwords = atom->count_words(line);
if (nwords != 2)
error->all(FLERR,"Invalid Diameters section in molecule file");
}
sscanf(line,"%d %lg",&tmp,&radius[i]);
radius[i] *= 0.5;
maxradius = MAX(maxradius,radius[i]);
@ -610,6 +630,11 @@ void Molecule::masses(char *line)
int tmp;
for (int i = 0; i < natoms; i++) {
readline(line);
if (i == 0) {
int nwords = atom->count_words(line);
if (nwords != 2)
error->all(FLERR,"Invalid Masses section in molecule file");
}
sscanf(line,"%d %lg",&tmp,&rmass[i]);
}
@ -638,6 +663,11 @@ void Molecule::bonds(int flag, char *line)
for (int i = 0; i < nbonds; i++) {
readline(line);
if (i == 0) {
int nwords = atom->count_words(line);
if (nwords != 4)
error->all(FLERR,"Invalid Bonds section in molecule file");
}
sscanf(line,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT,
&tmp,&itype,&atom1,&atom2);
itype += boffset;
@ -695,6 +725,11 @@ void Molecule::angles(int flag, char *line)
for (int i = 0; i < nangles; i++) {
readline(line);
if (i == 0) {
int nwords = atom->count_words(line);
if (nwords != 5)
error->all(FLERR,"Invalid Angles section in molecule file");
}
sscanf(line,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT,
&tmp,&itype,&atom1,&atom2,&atom3);
itype += aoffset;
@ -766,6 +801,11 @@ void Molecule::dihedrals(int flag, char *line)
for (int i = 0; i < ndihedrals; i++) {
readline(line);
if (i == 0) {
int nwords = atom->count_words(line);
if (nwords != 6)
error->all(FLERR,"Invalid Dihedrals section in molecule file");
}
sscanf(line,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " ",
&tmp,&itype,&atom1,&atom2,&atom3,&atom4);
@ -852,6 +892,11 @@ void Molecule::impropers(int flag, char *line)
for (int i = 0; i < nimpropers; i++) {
readline(line);
if (i == 0) {
int nwords = atom->count_words(line);
if (nwords != 6)
error->all(FLERR,"Invalid Impropers section in molecule file");
}
sscanf(line,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " ",
&tmp,&itype,&atom1,&atom2,&atom3,&atom4);
@ -932,6 +977,12 @@ void Molecule::nspecial_read(int flag, char *line)
for (int i = 0; i < natoms; i++) {
readline(line);
if (i == 0) {
int nwords = atom->count_words(line);
if (nwords != 4)
error->all(FLERR,"Invalid Special Bond Counts section in "
"molecule file");
}
sscanf(line,"%d %d %d %d",&tmp,&c1,&c2,&c3);
if (flag) {