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libmultiscale/src/md/lammps/import_lammps.hh
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import_lammps.hh
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/**
* @file import_lammps.hh
*
* @author Guillaume Anciaux <guillaume.anciaux@epfl.ch>
*
* @date Mon Oct 28 19:23:14 2013
*
* @brief The programming hooks to let LM be aware of processor migrations
*
* @section LICENSE
*
* Copyright (©) 2010-2011 EPFL (Ecole Polytechnique Fédérale de Lausanne)
* Laboratory (LSMS - Laboratoire de Simulation en Mécanique des Solides)
*
* LibMultiScale is free software: you can redistribute it and/or modify it
* under the
* terms of the GNU Lesser General Public License as published by the Free
* Software Foundation, either version 3 of the License, or (at your option) any
* later version.
*
* LibMultiScale is distributed in the hope that it will be useful, but
* WITHOUT ANY
* WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR
* A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more
* details.
*
* You should have received a copy of the GNU Lesser General Public License
* along with LibMultiScale. If not, see <http://www.gnu.org/licenses/>.
*
*/
#ifndef __LIBMULTISCALE_IMPORT_LAMMPS_HH__
#define __LIBMULTISCALE_IMPORT_LAMMPS_HH__
/* -------------------------------------------------------------------------- */
#include "reference_manager_lammps.hh"
/* -------------------------------------------------------------------------- */
__BEGIN_LIBMULTISCALE__
/* -------------------------------------------------------------------------- */
class ImportLammpsInterface {
public:
template <UInt Dim>
static void
createImportLammps(std::shared_ptr<ReferenceManagerLammps<Dim>> ref_manager);
static ImportLammpsInterface &getImport() {
if (import == NULL)
LM_FATAL("function createImportLammps was not previously called");
return *import;
};
static void setGeom(Geometry *g, UInt itype = 0) { import->geom[itype] = g; };
Geometry &getGeom(UInt itype = 0) {
if (import->geom.count(itype) == 0)
return *import->geom[0];
else
return *import->geom[itype];
};
virtual void init(LAMMPS_NS::Domain &domain, LAMMPS_NS::Atom &atom,
LAMMPS_NS::Comm &comm, MPI_Comm &world, int me,
int nprocs) = 0;
virtual void moveAtom(UInt i, UInt j) = 0;
// virtual void atomCommunications() = 0;
virtual void updateRefSubSets() = 0;
private:
std::map<UInt, Geometry *> geom;
static ImportLammpsInterface *import;
};
/* -------------------------------------------------------------------------- */
template <UInt Dim> class ImportLammps : public ImportLammpsInterface {
class Tensor {
public:
void resize(int nb[3]) {
// DUMP("resize " << nb[0] << " " << nb[1] << " " <<
// nb[2],DBG_MESSAGE);
array.resize(nb[0] * nb[1] * nb[2]);
for (UInt i = 0; i < 3; ++i)
sizes[i] = nb[i];
};
int &operator[](int index[3]) {
// DUMP("access " << index[0] << " " << index[1] << " " <<
// index[2],DBG_MESSAGE);
// for (UInt i = 0; i < sizes[0]*sizes[1]*sizes[2]; ++i) {
// DUMP("val[" << i << "] = " << array[i],DBG_MESSAGE);
// }
return array[index[0] + index[1] * sizes[0] +
index[2] * sizes[0] * sizes[1]];
};
private:
std::vector<int> array;
UInt sizes[3];
};
public:
ImportLammps(std::shared_ptr<ReferenceManagerLammps<Dim>> r)
: ref_manager(r){};
virtual ~ImportLammps(){};
void init(LAMMPS_NS::Domain &domain, LAMMPS_NS::Atom &atom,
LAMMPS_NS::Comm &comm, MPI_Comm &world, int me, int nprocs);
void setPeriodic(int per[3]) {
for (UInt i = 0; i < 3; ++i)
periodic[i] = per[i];
};
void setPeriodic(int perx, int pery, int perz) {
periodic[0] = perx;
periodic[1] = pery;
periodic[2] = perz;
};
// inline void registerSend(UInt at, UInt toProc);
// void registerSends();
// void atomCommunications();
void atomCommunication();
// void setupTopology();
int getProcNumber(int index[3], int offset[3]);
void checkConsistency();
void unPackAtoms(UInt procDe);
void acceptAtom(UInt i, UInt fromProc) {
ref_manager->acceptAtom(i, fromProc);
};
void sendAtom(UInt i, UInt toProc) { ref_manager->sendAtom(i, toProc); };
void moveAtom(UInt i, UInt j) { ref_manager->moveAtom(i, j); };
void updateRefSubSets() { ref_manager->updateRefSubSets(); };
private:
int periodic[3];
Real *Xlo;
Real *Xhi;
int comProcs[26];
std::vector<std::vector<Real>> buf_send;
std::vector<std::vector<Real>> buf_recv;
std::vector<UInt> proc_comm;
UInt packSize;
int nbrProc[3];
Tensor proc_matrix;
std::shared_ptr<ReferenceManagerLammps<Dim>> ref_manager;
int me;
MPI_Comm world;
int nprocs;
int old_nlocal;
LAMMPS_NS::Atom *atom;
LAMMPS_NS::Domain *domain;
LAMMPS_NS::Comm *comm;
};
/* -------------------------------------------------------------------------- */
template <UInt Dim>
void ImportLammpsInterface::createImportLammps(
std::shared_ptr<ReferenceManagerLammps<Dim>> ref_manager) {
import = new ImportLammps<Dim>(ref_manager);
}
/* -------------------------------------------------------------------------- */
__END_LIBMULTISCALE__
#endif /* __LIBMULTISCALE_IMPORT_LAMMPS_HH__ */
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