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libmultiscale/src/md/lammps/compute_lammps.cc
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compute_lammps.cc
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/**
* @file compute_lammps.cc
*
* @author Guillaume Anciaux <guillaume.anciaux@epfl.ch>
*
* @date Mon Oct 28 19:23:14 2013
*
* @brief Generic compute which actually uses a LAMMPS compute
*
* @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/>.
*
*/
/* -------------------------------------------------------------------------- */
#include "lm_common.hh"
#include "lib_md.hh"
#include "compute_lammps.hh"
#include "fix.h"
/* -------------------------------------------------------------------------- */
__BEGIN_LIBMULTISCALE__
/* -------------------------------------------------------------------------- */
template <typename Comp>
void ComputeLammps<Comp>::copyScalar(){
this->setDim(1);
Real res = this->comp_obj.compute_scalar();
this->add(res);
this->name_computed.push_back(this->comp_obj.id);
}
/* -------------------------------------------------------------------------- */
template <typename Comp>
void ComputeLammps<Comp>::copyArray(){
LM_TOIMPLEMENT;
}
/* -------------------------------------------------------------------------- */
template <>
void ComputeLammps<LAMMPS_NS::Fix>::copyArray(){
this->setDim(this->comp_obj.size_array_cols);
UInt m = this->comp_obj.size_array_rows;
UInt n = this->comp_obj.size_array_cols;
for (UInt i = 0; i < m; ++i) {
for (UInt j = 0; j < n; ++j) {
Real res = this->comp_obj.compute_array(i,j);
this->add(res);
}
}
for (UInt i = 0; i < n; ++i) {
std::stringstream sstr;
sstr << this->comp_obj.id << "[" << i << "]";
this->name_computed.push_back(sstr.str());
}
}
/* -------------------------------------------------------------------------- */
template <typename Comp>
void ComputeLammps<Comp>::copyPerAtom(){
LM_TOIMPLEMENT;
}
/* -------------------------------------------------------------------------- */
template <>
void ComputeLammps<LAMMPS_NS::Compute>::copyPerAtom(){
this->comp_obj.compute_peratom();
UInt ncol = this->comp_obj.size_peratom_cols;
Real * _ptr = NULL;
if (ncol == 0) {
ncol = 1;
this->name_computed.push_back(this->comp_obj.id);
_ptr = &this->comp_obj.vector_atom[0];
}
else {
for (UInt i = 0; i < ncol; ++i) {
std::stringstream sstr;
sstr << this->getID() << "[" << i << "]";
this->name_computed.push_back(sstr.str());
}
_ptr = &this->comp_obj.array_atom[0][0];
}
this->setDim(ncol);
UInt sz = lmp.atom->nlocal*ncol;
this->resize(sz);
for (UInt i = 0; i < sz; ++i) (*this)[i] = _ptr[i];
}
/* -------------------------------------------------------------------------- */
template <>
void ComputeLammps<LAMMPS_NS::Fix>::copyPerAtom(){
UInt ncol = this->comp_obj.size_peratom_cols;
Real * _ptr = NULL;
if (ncol == 0) {
ncol = 1;
this->name_computed.push_back(this->comp_obj.id);
_ptr = &this->comp_obj.vector_atom[0];
}
else {
for (UInt i = 0; i < ncol; ++i) {
std::stringstream sstr;
sstr << this->getID() << "[" << i << "]";
this->name_computed.push_back(sstr.str());
}
_ptr = &this->comp_obj.array_atom[0][0];
}
this->setDim(ncol);
UInt sz = lmp.atom->nlocal*ncol;
this->resize(sz);
for (UInt i = 0; i < sz; ++i) (*this)[i] = _ptr[i];
}
/* -------------------------------------------------------------------------- */
template <typename Comp>
void ComputeLammps<Comp>::build(){
if (this->getRelease() >= getGlobalCurrentRelease()) return;
this->clear();
this->name_computed.clear();
if (this->comp_obj.scalar_flag) copyScalar();
else if (this->comp_obj.peratom_flag) copyPerAtom();
else if (this->comp_obj.array_flag) copyArray();
else if (this->comp_obj.vector_flag){
LM_TOIMPLEMENT;
}
else if (this->comp_obj.local_flag){
LM_TOIMPLEMENT;
}
else LM_TOIMPLEMENT;
this->setRelease(getGlobalCurrentRelease());
}
/* -------------------------------------------------------------------------- */
template class ComputeLammps<LAMMPS_NS::Compute>;
template class ComputeLammps<LAMMPS_NS::Fix>;
__END_LIBMULTISCALE__
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