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This commit is contained in:
Axel Kohlmeyer
2018-03-16 12:28:13 -04:00
parent fc3de22c17
commit ee862d8bf5
243 changed files with 13704 additions and 13704 deletions
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20
src/atom.cpp
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@ -1387,27 +1387,27 @@ void Atom::data_bodies(int n, char *buf, AtomVecBody *avec_body,
if ((m = map(tagdata)) >= 0) {
if (ninteger > maxint) {
delete [] ivalues;
maxint = ninteger;
ivalues = new int[maxint];
delete [] ivalues;
maxint = ninteger;
ivalues = new int[maxint];
}
if (ndouble > maxdouble) {
delete [] dvalues;
maxdouble = ndouble;
dvalues = new double[maxdouble];
delete [] dvalues;
maxdouble = ndouble;
dvalues = new double[maxdouble];
}
for (j = 0; j < ninteger; j++)
ivalues[j] = force->inumeric(FLERR,strtok(NULL," \t\n\r\f"));
ivalues[j] = force->inumeric(FLERR,strtok(NULL," \t\n\r\f"));
for (j = 0; j < ndouble; j++)
dvalues[j] = force->numeric(FLERR,strtok(NULL," \t\n\r\f"));
dvalues[j] = force->numeric(FLERR,strtok(NULL," \t\n\r\f"));
avec_body->data_body(m,ninteger,ndouble,ivalues,dvalues);
} else {
nvalues = ninteger + ndouble; // number of values to skip
for (j = 0; j < nvalues; j++)
strtok(NULL," \t\n\r\f");
strtok(NULL," \t\n\r\f");
}
}
@ -1673,7 +1673,7 @@ void Atom::add_molecule_atom(Molecule *onemol, int iatom,
if (onemol->bodyflag) {
body[ilocal] = 0; // as if a body read from data file
onemol->avec_body->data_body(ilocal,onemol->nibody,onemol->ndbody,
onemol->ibodyparams,onemol->dbodyparams);
onemol->ibodyparams,onemol->dbodyparams);
onemol->avec_body->set_quat(ilocal,onemol->quat_external);
}