ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

toward multiple maps

Browse Source
This commit is contained in:
Jacob Gissinger
2021-01-28 23:44:02 -05:00
parent add904ea4e
commit 797555b5ce
11 changed files with 85 additions and 63 deletions
Download Patch File Download Diff File Expand all files Collapse all files

31
src/label_map.cpp
View File

@ -13,6 +13,7 @@
#include "label_map.h"
#include "atom.h"
#include "force.h"
#include "memory.h"
#include "error.h"
@ -118,23 +119,23 @@ void LabelMap::modify_lmap(int narg, char **arg)
void LabelMap::merge_lmap(LabelMap *lmap2, int mode)
{
if (mode == ATOM)
if (mode == atom->ATOM)
for (int i = 0; i < lmap2->natomtypes; i++)
find_or_create(lmap2->typelabel[i],typelabel,natomtypes);
if (mode == BOND)
if (mode == atom->BOND)
for (int i = 0; i < lmap2->nbondtypes; i++)
find_or_create(lmap2->btypelabel[i],btypelabel,nbondtypes);
if (mode == ANGLE)
if (mode == atom->ANGLE)
for (int i = 0; i < lmap2->nangletypes; i++)
find_or_create(lmap2->atypelabel[i],atypelabel,nangletypes);
if (mode == DIHEDRAL)
if (mode == atom->DIHEDRAL)
for (int i = 0; i < lmap2->ndihedraltypes; i++)
find_or_create(lmap2->dtypelabel[i],dtypelabel,ndihedraltypes);
if (mode == IMPROPER)
if (mode == atom->IMPROPER)
for (int i = 0; i < lmap2->nimpropertypes; i++)
find_or_create(lmap2->itypelabel[i],itypelabel,nimpropertypes);
}
@ -146,27 +147,27 @@ void LabelMap::merge_lmap(LabelMap *lmap2, int mode)
void LabelMap::create_lmap2lmap(LabelMap *lmap2, int mode)
{
if (mode == ATOM)
if (mode == atom->ATOM)
for (int i = 0; i < natomtypes; i++)
lmap2lmap.atom[i] = search(typelabel[i],lmap2->typelabel,
lmap2->natomtypes);
if (mode == BOND)
if (mode == atom->BOND)
for (int i = 0; i < nbondtypes; i++)
lmap2lmap.bond[i] = search(btypelabel[i],lmap2->btypelabel,
lmap2->nbondtypes);
if (mode == ANGLE)
if (mode == atom->ANGLE)
for (int i = 0; i < nangletypes; i++)
lmap2lmap.angle[i] = search(atypelabel[i],lmap2->atypelabel,
lmap2->nangletypes);
if (mode == DIHEDRAL)
if (mode == atom->DIHEDRAL)
for (int i = 0; i < ndihedraltypes; i++)
lmap2lmap.dihedral[i] = search(dtypelabel[i],lmap2->dtypelabel,
lmap2->ndihedraltypes);
if (mode == IMPROPER)
if (mode == atom->IMPROPER)
for (int i = 0; i < nimpropertypes; i++)
lmap2lmap.improper[i] = search(itypelabel[i],lmap2->itypelabel,
lmap2->nimpropertypes);
@ -205,19 +206,19 @@ int LabelMap::find_or_create(std::string mylabel, std::vector<std::string> &labe
int LabelMap::find(std::string mylabel, int mode)
{
if (mode == ATOM)
if (mode == atom->ATOM)
return search(mylabel,typelabel,natomtypes);
if (mode == BOND)
if (mode == atom->BOND)
return search(mylabel,btypelabel,nbondtypes);
if (mode == ANGLE)
if (mode == atom->ANGLE)
return search(mylabel,atypelabel,nangletypes);
if (mode == DIHEDRAL)
if (mode == atom->DIHEDRAL)
return search(mylabel,dtypelabel,ndihedraltypes);
if (mode == IMPROPER)
if (mode == atom->IMPROPER)
return search(mylabel,itypelabel,nimpropertypes);
return -1;