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pointer and style issues

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This commit is contained in:
jrgissing
2021-01-31 14:59:10 -05:00
parent 2ee6e8f582
commit b92adfaf6f
6 changed files with 58 additions and 44 deletions
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10
src/molecule.cpp
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@ -728,7 +728,7 @@ void Molecule::types(char *line)
typestr = values.next_string();
if (!isdigit(typestr[0])) {
if (!atom->labelmapflag) error->one(FLERR,"Invalid Types section in molecule file");
type[iatom] = atom->find_label(typestr,atom->ATOM);
type[iatom] = atom->find_label(typestr,Atom::ATOM);
if (type[iatom] == -1) error->one(FLERR,"Invalid Types section in molecule file");
} else type[iatom] = utils::inumeric(FLERR,typestr.c_str(),false,lmp);
type[iatom] += toffset;
@ -941,7 +941,7 @@ void Molecule::bonds(int flag, char *line)
typestr = values.next_string();
if (!isdigit(typestr[0])) {
if (!atom->labelmapflag) error->one(FLERR,"Invalid Bonds section in molecule file");
itype = atom->find_label(typestr,atom->BOND);
itype = atom->find_label(typestr,Atom::BOND);
if (itype == -1) error->one(FLERR,"Invalid Bonds section in molecule file");
} else itype = utils::inumeric(FLERR,typestr.c_str(),false,lmp);
atom1 = values.next_tagint();
@ -1015,7 +1015,7 @@ void Molecule::angles(int flag, char *line)
typestr = values.next_string();
if (!isdigit(typestr[0])) {
if (!atom->labelmapflag) error->one(FLERR,"Invalid Angles section in molecule file");
itype = atom->find_label(typestr,atom->ANGLE);
itype = atom->find_label(typestr,Atom::ANGLE);
if (itype == -1) error->one(FLERR,"Invalid Angles section in molecule file");
} else itype = utils::inumeric(FLERR,typestr.c_str(),false,lmp);
atom1 = values.next_tagint();
@ -1105,7 +1105,7 @@ void Molecule::dihedrals(int flag, char *line)
typestr = values.next_string();
if (!isdigit(typestr[0])) {
if (!atom->labelmapflag) error->one(FLERR,"Invalid Dihedrals section in molecule file");
itype = atom->find_label(typestr,atom->DIHEDRAL);
itype = atom->find_label(typestr,Atom::DIHEDRAL);
if (itype == -1) error->one(FLERR,"Invalid Dihedrals section in molecule file");
} else itype = utils::inumeric(FLERR,typestr.c_str(),false,lmp);
atom1 = values.next_tagint();
@ -1210,7 +1210,7 @@ void Molecule::impropers(int flag, char *line)
typestr = values.next_string();
if (!isdigit(typestr[0])) {
if (!atom->labelmapflag) error->one(FLERR,"Invalid Impropers section in molecule file");
itype = atom->find_label(typestr,atom->IMPROPER);
itype = atom->find_label(typestr,Atom::IMPROPER);
if (itype == -1) error->one(FLERR,"Invalid Impropers section in molecule file");
} else itype = utils::inumeric(FLERR,typestr.c_str(),false,lmp);
atom1 = values.next_tagint();