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use vector<string> for type label arrays

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This commit is contained in:
Jacob Gissinger
2020-12-17 14:21:42 -05:00
parent bc32dfb480
commit fef2d178e4
4 changed files with 28 additions and 63 deletions
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78
src/label_map.cpp
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@ -26,9 +26,6 @@ LabelMap::LabelMap(LAMMPS *lmp) : Pointers(lmp)
{
natomtypes = nbondtypes = nangletypes = 0;
ndihedraltypes = nimpropertypes = 0;
typelabel = btypelabel = atypelabel = NULL;
dtypelabel = itypelabel = NULL;
}
/* ---------------------------------------------------------------------- */
@ -37,16 +34,11 @@ LabelMap::~LabelMap()
{
// delete type labels
for (int i = 0; i < natomtypes; i++) delete typelabel[i];
memory->sfree(typelabel);
for (int i = 0; i < nbondtypes; i++) delete btypelabel[i];
memory->sfree(btypelabel);
for (int i = 0; i < nangletypes; i++) delete atypelabel[i];
memory->sfree(atypelabel);
for (int i = 0; i < ndihedraltypes; i++) delete dtypelabel[i];
memory->sfree(dtypelabel);
for (int i = 0; i < nimpropertypes; i++) delete itypelabel[i];
memory->sfree(itypelabel);
typelabel.clear();
btypelabel.clear();
atypelabel.clear();
dtypelabel.clear();
itypelabel.clear();
}
/* ----------------------------------------------------------------------
@ -57,57 +49,33 @@ LabelMap::~LabelMap()
void LabelMap::allocate_type_labels()
{
char *char_type = new char[256];
typelabel.resize(natomtypes);
for (int i = 0; i < natomtypes; i++)
typelabel[i] = fmt::format("{}",i);
typelabel = (char **) memory->srealloc(typelabel,
natomtypes*sizeof(char *),"atom:typelabel");
for (int i = 0; i < natomtypes; i++) {
sprintf(char_type,"%d",i+1);
int n = strlen(char_type) + 1;
typelabel[i] = new char[n];
strcpy(typelabel[i],char_type);
}
if (force->bond) {
btypelabel = (char **) memory->srealloc(btypelabel,
nbondtypes*sizeof(char *),"atom:btypelabel");
for (int i = 0; i < nbondtypes; i++) {
sprintf(char_type,"%d",i+1);
int n = strlen(char_type) + 1;
btypelabel[i] = new char[n];
strcpy(btypelabel[i],char_type);
}
btypelabel.resize(nbondtypes);
for (int i = 0; i < nbondtypes; i++)
btypelabel[i] = fmt::format("{}",i);
}
if (force->angle) {
atypelabel = (char **) memory->srealloc(atypelabel,
nangletypes*sizeof(char *),"atom:atypelabel");
for (int i = 0; i < nangletypes; i++) {
sprintf(char_type,"%d",i+1);
int n = strlen(char_type) + 1;
atypelabel[i] = new char[n];
strcpy(atypelabel[i],char_type);
}
atypelabel.resize(nangletypes);
for (int i = 0; i < nangletypes; i++)
atypelabel[i] = fmt::format("{}",i);
}
if (force->dihedral) {
dtypelabel = (char **) memory->srealloc(dtypelabel,
ndihedraltypes*sizeof(char *),"atom:dtypelabel");
for (int i = 0; i < ndihedraltypes; i++) {
sprintf(char_type,"%d",i+1);
int n = strlen(char_type) + 1;
dtypelabel[i] = new char[n];
strcpy(dtypelabel[i],char_type);
}
dtypelabel.resize(ndihedraltypes);
for (int i = 0; i < ndihedraltypes; i++)
dtypelabel[i] = fmt::format("{}",i);
}
if (force->improper) {
itypelabel = (char **) memory->srealloc(itypelabel,
nimpropertypes*sizeof(char *),"atom:itypelabel");
for (int i = 0; i < nimpropertypes; i++) {
sprintf(char_type,"%d",i+1);
int n = strlen(char_type) + 1;
itypelabel[i] = new char[n];
strcpy(itypelabel[i],char_type);
}
itypelabel.resize(nimpropertypes);
for (int i = 0; i < nimpropertypes; i++)
itypelabel[i] = fmt::format("{}",i);
}
delete [] char_type;
}
/* ----------------------------------------------------------------------