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add write_data support, for testing

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also refactor label map initialization, memory cleanup
This commit is contained in:
Jacob Gissinger
2021-01-07 23:01:15 -05:00
parent 73968fb4d8
commit d01b19923d
3 changed files with 69 additions and 30 deletions
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91
src/label_map.cpp
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@ -36,16 +36,27 @@ LabelMap::~LabelMap()
// delete type labels
typelabel.clear();
btypelabel.clear();
atypelabel.clear();
dtypelabel.clear();
itypelabel.clear();
delete [] lmap2lmap.atom;
delete [] lmap2lmap.bond;
delete [] lmap2lmap.angle;
delete [] lmap2lmap.dihedral;
delete [] lmap2lmap.improper;
if (force->bond) {
btypelabel.clear();
delete [] lmap2lmap.bond;
}
if (force->angle) {
atypelabel.clear();
delete [] lmap2lmap.angle;
}
if (force->dihedral) {
dtypelabel.clear();
delete [] lmap2lmap.dihedral;
}
if (force->improper) {
itypelabel.clear();
delete [] lmap2lmap.improper;
}
}
/* ----------------------------------------------------------------------
@ -57,40 +68,27 @@ LabelMap::~LabelMap()
void LabelMap::allocate_type_labels()
{
typelabel.resize(natomtypes);
for (int i = 0; i < natomtypes; i++)
typelabel[i] = fmt::format("{}",i);
lmap2lmap.atom = new int[natomtypes];
if (force->bond) {
btypelabel.resize(nbondtypes);
for (int i = 0; i < nbondtypes; i++)
btypelabel[i] = fmt::format("{}",i);
lmap2lmap.bond = new int[nbondtypes];
}
if (force->angle) {
atypelabel.resize(nangletypes);
for (int i = 0; i < nangletypes; i++)
atypelabel[i] = fmt::format("{}",i);
lmap2lmap.angle = new int[nangletypes];
}
if (force->dihedral) {
dtypelabel.resize(ndihedraltypes);
for (int i = 0; i < ndihedraltypes; i++)
dtypelabel[i] = fmt::format("{}",i);
lmap2lmap.dihedral = new int[ndihedraltypes];
}
if (force->improper) {
itypelabel.resize(nimpropertypes);
for (int i = 0; i < nimpropertypes; i++)
itypelabel[i] = fmt::format("{}",i);
lmap2lmap.improper = new int[nimpropertypes];
}
// allocate space for lmap2lmap
lmap2lmap.atom = new int[natomtypes];
lmap2lmap.bond = new int[nbondtypes];
lmap2lmap.angle = new int[nangletypes];
lmap2lmap.dihedral = new int[ndihedraltypes];
lmap2lmap.improper = new int[nimpropertypes];
}
/* ----------------------------------------------------------------------
@ -174,7 +172,7 @@ void LabelMap::create_lmap2lmap(class LabelMap *lmap2)
return numeric type
------------------------------------------------------------------------- */
int LabelMap::find_or_create(std::string mylabel, std::vector<std::string> labels, int ntypes)
int LabelMap::find_or_create(std::string mylabel, std::vector<std::string> &labels, int ntypes)
{
for (int i = 0; i < ntypes; i++)
if (labels[i] == mylabel) return i+1;
@ -184,7 +182,7 @@ int LabelMap::find_or_create(std::string mylabel, std::vector<std::string> label
// user labels are assumed to be alphanumeric (not a number)
for (int i = 0; i < ntypes; i++) {
if (stoi(labels[i]) != i+1) {
if (labels[i].empty()) {
labels[i] = mylabel;
return i+1;
}
@ -207,3 +205,38 @@ int LabelMap::find(std::string mylabel, std::vector<std::string> labels, int nty
return -1;
}
/* ----------------------------------------------------------------------
proc 0 writes to data file
------------------------------------------------------------------------- */
void LabelMap::write_data(FILE *fp)
{
fmt::print(fp,"\nAtom Type Labels\n\n");
for (int i = 0; i < natomtypes; i++)
fmt::print(fp,"{} {}\n",i+1,typelabel[i]);
if (force->bond) {
fmt::print(fp,"\nBond Type Labels\n\n");
for (int i = 0; i < nbondtypes; i++)
fmt::print(fp,"{} {}\n",i+1,btypelabel[i]);
}
if (force->angle) {
fmt::print(fp,"\nAngle Type Labels\n\n");
for (int i = 0; i < nangletypes; i++)
fmt::print(fp,"{} {}\n",i+1,atypelabel[i]);
}
if (force->dihedral) {
fmt::print(fp,"\nDihedral Type Labels\n\n");
for (int i = 0; i < ndihedraltypes; i++)
fmt::print(fp,"{} {}\n",i+1,dtypelabel[i]);
}
if (force->improper) {
fmt::print(fp,"\nImproper Type Labels\n\n");
for (int i = 0; i < nimpropertypes; i++)
fmt::print(fp,"{} {}\n",i+1,itypelabel[i]);
}
}