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simplify

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This commit is contained in:
Axel Kohlmeyer
2021-03-02 15:53:33 -05:00
parent d6dbdfdbe6
commit 92ff812e9d
1 changed files with 16 additions and 16 deletions
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32
src/molecule.cpp
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@ -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)