diff --git a/src/molecule.cpp b/src/molecule.cpp index aede487868..8c49c47655 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -730,7 +730,7 @@ void Molecule::types(char *line) for (int i = 0; i < natoms; i++) { readline(line); - ValueTokenizer values(utils::trim(utils::trim_comment(line))); + ValueTokenizer values(utils::trim_comment(line)); if (values.count() != 2) error->one(FLERR,fmt::format("Invalid line in Types section of " "molecule file: {}",line)); @@ -769,7 +769,7 @@ void Molecule::molecules(char *line) try { for (int i = 0; i < natoms; i++) { readline(line); - ValueTokenizer values(utils::trim(utils::trim_comment(line))); + ValueTokenizer values(utils::trim_comment(line)); if (values.count() != 2) error->one(FLERR,"Invalid Molecules section in molecule file"); int iatom = values.next_int() - 1; @@ -804,7 +804,7 @@ void Molecule::fragments(char *line) for (int i = 0; i < nfragments; i++) { readline(line); - ValueTokenizer values(utils::trim(utils::trim_comment(line))); + ValueTokenizer values(utils::trim_comment(line)); if ((int)values.count() > natoms+1) error->one(FLERR,"Invalid atom ID in Fragments section of molecule file"); @@ -835,7 +835,7 @@ void Molecule::charges(char *line) for (int i = 0; i < natoms; i++) { readline(line); - ValueTokenizer values(utils::trim(utils::trim_comment(line))); + ValueTokenizer values(utils::trim_comment(line)); if ((int)values.count() != 2) error->one(FLERR,"Invalid Charges section in molecule file"); int iatom = values.next_int() - 1; @@ -864,7 +864,7 @@ void Molecule::diameters(char *line) for (int i = 0; i < natoms; i++) { readline(line); - ValueTokenizer values(utils::trim(utils::trim_comment(line))); + ValueTokenizer values(utils::trim_comment(line)); if (values.count() != 2) error->one(FLERR,"Invalid Diameters section in molecule file"); int iatom = values.next_int() - 1; @@ -899,7 +899,7 @@ void Molecule::masses(char *line) for (int i = 0; i < natoms; i++) { readline(line); - ValueTokenizer values(utils::trim(utils::trim_comment(line))); + ValueTokenizer values(utils::trim_comment(line)); if (values.count() != 2) error->one(FLERR,"Invalid Masses section in molecule file"); int iatom = values.next_int() - 1; @@ -943,7 +943,7 @@ void Molecule::bonds(int flag, char *line) readline(line); try { - ValueTokenizer values(utils::trim(utils::trim_comment(line))); + ValueTokenizer values(utils::trim_comment(line)); if (values.count() != 4) error->one(FLERR,"Invalid Bonds section in molecule file"); values.next_int(); itype = values.next_int(); @@ -1011,7 +1011,7 @@ void Molecule::angles(int flag, char *line) readline(line); try { - ValueTokenizer values(utils::trim(utils::trim_comment(line))); + ValueTokenizer values(utils::trim_comment(line)); if (values.count() != 5) error->one(FLERR,"Invalid Angles section in molecule file"); values.next_int(); itype = values.next_int(); @@ -1095,7 +1095,7 @@ void Molecule::dihedrals(int flag, char *line) readline(line); try { - ValueTokenizer values(utils::trim(utils::trim_comment(line))); + ValueTokenizer values(utils::trim_comment(line)); if (values.count() != 6) error->one(FLERR,"Invalid Dihedrals section in molecule file"); values.next_int(); itype = values.next_int(); @@ -1194,7 +1194,7 @@ void Molecule::impropers(int flag, char *line) readline(line); try { - ValueTokenizer values(utils::trim(utils::trim_comment(line))); + ValueTokenizer values(utils::trim_comment(line)); if (values.count() != 6) error->one(FLERR,"Invalid Impropers section in molecule file"); values.next_int(); itype = values.next_int(); @@ -1287,7 +1287,7 @@ void Molecule::nspecial_read(int flag, char *line) int c1, c2, c3; try { - ValueTokenizer values(utils::trim(utils::trim_comment(line))); + ValueTokenizer values(utils::trim_comment(line)); if (values.count() != 4) error->one(FLERR,"Invalid Special Bond Counts section in molecule file"); values.next_int(); c1 = values.next_tagint(); @@ -1316,7 +1316,7 @@ void Molecule::special_read(char *line) for (int i = 0; i < natoms; i++) { readline(line); - ValueTokenizer values(utils::trim(utils::trim_comment(line))); + ValueTokenizer values(utils::trim_comment(line)); int nwords = values.count(); if (nwords != nspecial[i][2]+1) @@ -1454,7 +1454,7 @@ void Molecule::shakeflag_read(char *line) for (int i = 0; i < natoms; i++) { readline(line); - ValueTokenizer values(utils::trim(utils::trim_comment(line))); + ValueTokenizer values(utils::trim_comment(line)); if (values.count() != 2) error->one(FLERR,"Invalid Shake Flags section in molecule file"); @@ -1483,7 +1483,7 @@ void Molecule::shakeatom_read(char *line) for (int i = 0; i < natoms; i++) { readline(line); - ValueTokenizer values(utils::trim(utils::trim_comment(line))); + ValueTokenizer values(utils::trim_comment(line)); nmatch = values.count(); switch (shake_flag[i]) { @@ -1557,7 +1557,7 @@ void Molecule::shaketype_read(char *line) for (int i = 0; i < natoms; i++) { readline(line); - ValueTokenizer values(utils::trim(utils::trim_comment(line))); + ValueTokenizer values(utils::trim_comment(line)); nmatch = values.count(); switch (shake_flag[i]) { @@ -1635,7 +1635,7 @@ void Molecule::body(int flag, int pflag, char *line) while (nword < nparam) { readline(line); - ValueTokenizer values(utils::trim(utils::trim_comment(line))); + ValueTokenizer values(utils::trim_comment(line)); int ncount = values.count(); if (ncount == 0)