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Refactor Atom::data_bodies()

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This commit is contained in:
Richard Berger
2022-01-04 11:55:41 -05:00
parent f557bf6e20
commit ede7787741
1 changed files with 13 additions and 29 deletions
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42
src/atom.cpp
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@ -1620,13 +1620,8 @@ void Atom::data_bonus(int n, char *buf, AtomVec *avec_bonus, tagint id_offset)
void Atom::data_bodies(int n, char *buf, AtomVec *avec_body, tagint id_offset)
{
int j,m,nvalues,ninteger,ndouble;
int maxint = 0;
int maxdouble = 0;
int *ivalues = nullptr;
double *dvalues = nullptr;
char *next;
std::vector<int> ivalues;
std::vector<double> dvalues;
if (!unique_tags) unique_tags = new std::set<tagint>;
@ -1635,13 +1630,13 @@ void Atom::data_bodies(int n, char *buf, AtomVec *avec_body, tagint id_offset)
// else skip values
for (int i = 0; i < n; i++) {
next = strchr(buf,'\n');
char *next = strchr(buf,'\n');
*next = '\0';
auto values = Tokenizer(utils::trim_comment(buf)).as_vector();
tagint tagdata = utils::tnumeric(FLERR,values[0],false,lmp) + id_offset;
ninteger = utils::inumeric(FLERR,values[1],false,lmp);
ndouble = utils::inumeric(FLERR,values[2],false,lmp);
int ninteger = utils::inumeric(FLERR,values[1],false,lmp);
int ndouble = utils::inumeric(FLERR,values[2],false,lmp);
if (unique_tags->find(tagdata) == unique_tags->end())
unique_tags->insert(tagdata);
@ -1649,38 +1644,30 @@ void Atom::data_bodies(int n, char *buf, AtomVec *avec_body, tagint id_offset)
error->one(FLERR,"Duplicate atom ID in Bodies section of data file");
buf = next + 1;
m = map(tagdata);
int m = map(tagdata);
if (m >= 0) {
if (ninteger > maxint) {
delete[] ivalues;
maxint = ninteger;
ivalues = new int[maxint];
}
if (ndouble > maxdouble) {
delete[] dvalues;
maxdouble = ndouble;
dvalues = new double[maxdouble];
}
ivalues.resize(ninteger);
dvalues.resize(ndouble);
for (j = 0; j < ninteger; j++) {
for (int j = 0; j < ninteger; j++) {
buf += strspn(buf," \t\n\r\f");
buf[strcspn(buf," \t\n\r\f")] = '\0';
ivalues[j] = utils::inumeric(FLERR,buf,false,lmp);
buf += strlen(buf)+1;
}
for (j = 0; j < ndouble; j++) {
for (int j = 0; j < ndouble; j++) {
buf += strspn(buf," \t\n\r\f");
buf[strcspn(buf," \t\n\r\f")] = '\0';
dvalues[j] = utils::numeric(FLERR,buf,false,lmp);
buf += strlen(buf)+1;
}
avec_body->data_body(m,ninteger,ndouble,ivalues,dvalues);
avec_body->data_body(m,ninteger,ndouble,ivalues.data(),dvalues.data());
} else {
nvalues = ninteger + ndouble; // number of values to skip
for (j = 0; j < nvalues; j++) {
int nvalues = ninteger + ndouble; // number of values to skip
for (int j = 0; j < nvalues; j++) {
buf += strspn(buf," \t\n\r\f");
buf[strcspn(buf," \t\n\r\f")] = '\0';
buf += strlen(buf)+1;
@ -1688,9 +1675,6 @@ void Atom::data_bodies(int n, char *buf, AtomVec *avec_body, tagint id_offset)
}
buf += strspn(buf," \t\n\r\f");
}
delete[] ivalues;
delete[] dvalues;
}
/* ----------------------------------------------------------------------