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MoleculeSet.cpp
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Wed, Jul 31, 21:17

MoleculeSet.cpp
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// ATC_Method headers
#include "MoleculeSet.h"
#include "ATC_Method.h"
#include "LammpsInterface.h"
#include "ATC_Error.h"
#include <queue>
#include <utility>
#include <sstream>
using std::multimap;
using std::map;
using std::pair;
using std::set;
using std::stringstream;
namespace ATC {
//--------------------------------------------------------
//--------------------------------------------------------
// Class MoleculeSet
//--------------------------------------------------------
//--------------------------------------------------------
//--------------------------------------------------------
// Constructor
//--------------------------------------------------------
MoleculeSet::MoleculeSet(ATC_Method * atc, int groupBit) :
atc_(atc),
groupBit_(groupBit),
lammps_(atc->lammps_interface())
{
// do nothing
}
//--------------------------------------------------------
// Destructor
//--------------------------------------------------------
MoleculeSet::~MoleculeSet()
{
clear();
}
//--------------------------------------------------------
// clear
//--------------------------------------------------------
void MoleculeSet::clear()
{
moleculeToAtoms_.clear();
localMoleculeToAtoms_.clear();
}
//--------------------------------------------------------
// initialize
//--------------------------------------------------------
void MoleculeSet::initialize(map<int,double> * globalAtomsPerMolecule)
{
// determine the total number of molecules in this group
// essentially ripped Compute::molecules_in_group from lammps
// find lo/hi molecule ID for any atom in group
int i;
int *molecule = lammps_->atom_to_molecule();
const int *mask = lammps_->atom_mask();
int nlocal = lammps_->nlocal();
int lo = lammps_->natoms();
int hi = -1;
int flag = 0;
for (i = 0; i < nlocal; i++) {
if (mask[i] & groupBit_) {
if (molecule[i] == 0) flag = 1;
lo = MIN(lo,molecule[i]);
hi = MAX(hi,molecule[i]);
}
}
int flagall;
lammps_->int_allsum(&flag,&flagall);
if (flagall) throw ATC_Error("Atom with molecule ID = 0 included in atc molecule group");
int globalLo, globalHi;
lammps_->int_allmin(&lo,&globalLo);
lammps_->int_allmax(&hi,&globalHi);
if (globalLo == lammps_->natoms()) throw ATC_Error("MoleculeSet:initialize - no molecules correspond to the group");
// molmap = vector of length nlen
// set to 1 for IDs that appear in group across all procs, else 0
int nlen = globalHi-globalLo+1;
int * localCount = new int[nlen];
for (i = 0; i < nlen; i++) localCount[i] = 0;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupBit_)
localCount[molecule[i]-globalLo]++;
int * globalCount = new int[nlen];
lammps_->int_allsum(localCount,globalCount,nlen);
// nmolecules = # of non-zero IDs in molmap
// molmap[i] = index of molecule, skipping molecules not in group with -1
nMoleculesTotal_ = 0;
for (i = 0; i < nlen; i++)
if (globalCount[i]) nMoleculesTotal_++;
if (globalAtomsPerMolecule) {
for (i = 0; i < nlen; i++)
if (globalCount[i]) globalAtomsPerMolecule->insert(pair<int,double>(i+globalLo,double(globalCount[i])));
}
// deallocate storage
delete [] localCount;
delete [] globalCount;
}
//--------------------------------------------------------
// atoms_by_global_molecule
//--------------------------------------------------------
set<int> MoleculeSet::atoms_by_global_molecule(int id) const
{
if (need_reset()) reset();
typedef multimap<int, set<int> >::const_iterator MMIT;
typedef set<int>::const_iterator SIT;
pair<MMIT,MMIT> mol = moleculeToAtoms_.equal_range(id);
set<int> realAtoms;
const set<int> * myAtoms;
for (MMIT molIt = mol.first; molIt != mol.second; molIt++) {
myAtoms = &(molIt->second);
for (SIT atomIt = myAtoms->begin(); atomIt != myAtoms->end(); atomIt++)
realAtoms.insert(*atomIt);
}
return realAtoms;
}
//--------------------------------------------------------
// atoms_by_local_molecule
//--------------------------------------------------------
const set<int> & MoleculeSet::atoms_by_local_molecule(int id) const
{
if (need_reset()) reset();
return localMoleculeToAtoms_[id]->second;
}
//--------------------------------------------------------
// set_local_molecules_to_atoms
//--------------------------------------------------------
void MoleculeSet::set_local_molecules_to_atoms() const
{
localMoleculeToAtoms_.clear();
localMoleculeToAtoms_.reserve(moleculeToAtoms_.size());
multimap<int, set<int> >::const_iterator molecule;
for (molecule = moleculeToAtoms_.begin(); molecule != moleculeToAtoms_.end(); molecule++)
localMoleculeToAtoms_.push_back(molecule);
}
//--------------------------------------------------------
//--------------------------------------------------------
// Class SmallMoleculeSet
//--------------------------------------------------------
//--------------------------------------------------------
//--------------------------------------------------------
// Constructor
//--------------------------------------------------------
SmallMoleculeSet::SmallMoleculeSet(ATC_Method * atc, int groupBit,
PerAtomQuantity<int> * bondList, PerAtomQuantity<int> * numBond) :
MoleculeSet(atc,groupBit),
bondList_(bondList)
{
}
//--------------------------------------------------------
// Destructor
//--------------------------------------------------------
SmallMoleculeSet::~SmallMoleculeSet()
{
}
//--------------------------------------------------------
// clear
//--------------------------------------------------------
void SmallMoleculeSet::clear()
{
MoleculeSet::clear();
}
//--------------------------------------------------------
// initialize
//--------------------------------------------------------
void SmallMoleculeSet::initialize(std::map<int, double> * globalAtomsPerMolecule)
{
// make sure newton_bond is off, otherwise use large molecule set
if (lammps_->newton_bond())
throw ATC_Error("Cannot use newton_bond with small molecules");
MoleculeSet::initialize(globalAtomsPerMolecule);
}
//--------------------------------------------------------
// reset
//--------------------------------------------------------
void SmallMoleculeSet::reset() const
{
stringstream message;
using std::queue;
moleculeToAtoms_.clear();
lammps_->forward_comm_fix();
int * numBond = lammps_->num_bond();
int ** bondAtom = lammps_->bond_atom();
// add in real atoms for molecules
int *molecule = lammps_->atom_to_molecule();
const int *mask = lammps_->atom_mask();
int nlocal = lammps_->nlocal();
_atomFound_.resize(atc_->nproc_ghost());
_atomFound_ = false;
int nmol = 0;
for (int i = 0; i < nlocal; i++) {
queue<int> myQueue;
if ((mask[i] & groupBit_) && !_atomFound_(i)) {
set<int> myAtoms;
myAtoms.insert(i);
_atomFound_(i) = true;
for (int j = 0; j < numBond[i]; j++) {
int localIdx = lammps_->local_to_global_map(bondAtom[i][j]);
if (!_atomFound_(localIdx)) {
myQueue.push(localIdx);
_atomFound_(localIdx) = true;
}
}
while (!myQueue.empty()) {
int myIdx = myQueue.front();
myQueue.pop();
myAtoms.insert(myIdx);
for (int j = 0; j < numBond[myIdx]; j++) {
int localIdx = lammps_->local_to_global_map(bondAtom[myIdx][j]);
if (!_atomFound_(localIdx)) {
myQueue.push(localIdx);
_atomFound_(localIdx) = true;
}
}
}
nmol++;
moleculeToAtoms_.insert(pair<int,set<int> >(molecule[i],myAtoms));
}
}
// set local molecule order
MoleculeSet::set_local_molecules_to_atoms();
needReset_ = false;
}
//--------------------------------------------------------
// atoms_by_global_molecule
//--------------------------------------------------------
set<int> SmallMoleculeSet::atoms_by_global_molecule(int id) const
{
// take all atoms and prune out ghosts
set<int> realAtoms = MoleculeSet::atoms_by_global_molecule(id);
remove_proc_ghosts(realAtoms);
return realAtoms;
}
//--------------------------------------------------------
// local_fraction
//--------------------------------------------------------
double SmallMoleculeSet::local_fraction(int id) const
{
if (need_reset()) reset();
set<int> realAtoms = (localMoleculeToAtoms_[id])->second;
int totalAtoms = realAtoms.size();
remove_proc_ghosts(realAtoms);
return double(realAtoms.size())/double(totalAtoms);
}
//--------------------------------------------------------
// remove_proc_ghosts
//--------------------------------------------------------
void SmallMoleculeSet::remove_proc_ghosts(set<int> & atomSet) const
{
int nlocalIdx = lammps_->nlocal() - 1;
set<int>::const_iterator atomIt;
for (atomIt = atomSet.begin(); atomIt != atomSet.end(); atomIt++) {
if (*atomIt > nlocalIdx)
atomSet.erase(atomIt);
}
}
};

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