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trying to store peratom data

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This commit is contained in:
draneyj
2023-11-16 11:06:51 -05:00
parent 645541bcc7
commit ebe287555c
2 changed files with 60 additions and 27 deletions
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83
src/fix_hmc.cpp
View File

@ -138,6 +138,10 @@ FixHMC::~FixHMC()
modify->delete_compute("hmc_peatom");
modify->delete_compute("hmc_press");
modify->delete_compute("hmc_pressatom");
for (LAMMPS_NS::Atom::PerAtom &old_peratom_member : stored_peratom) {
free(old_peratom_member.address);
}
}
/* ---------------------------------------------------------------------- */
@ -164,6 +168,41 @@ void FixHMC::post_constructor()
/* ---------------------------------------------------------------------- */
template <typename T>
void store_peratom_member(LAMMPS_NS::Atom::PerAtom &stored_peratom_member,
LAMMPS_NS::Atom::PerAtom current_peratom_member, int nlocal)
{
size_t offset;
int cols;
// free old memory if stored_peratom_member isn't a copy of current_peratom_member
if (stored_peratom_member.address != current_peratom_member.address) {
free(stored_peratom_member.address);
stored_peratom_member.address = NULL;
}
// peratom scalers
if (current_peratom_member.cols == 0) {
stored_peratom_member.address = malloc(sizeof(T) * nlocal);
memcpy(stored_peratom_member.address, current_peratom_member.address, nlocal * sizeof(T));
} else {
// peratom vectors
if (current_peratom_member.cols < 0) {
// variable column case
cols = *(current_peratom_member.address_maxcols);
} else {
// non-variable column case
cols = current_peratom_member.cols;
}
stored_peratom_member.address = malloc(sizeof(T) * nlocal * cols);
for (int i = 0; i < nlocal; i++) {
offset = i * cols * sizeof(T);
memcpy((T *) stored_peratom_member.address + i * cols,
reinterpret_cast<T *>(static_cast<char *>(current_peratom_member.address) + offset),
sizeof(T) * cols);
}
}
}
void FixHMC::setup_arrays_and_pointers()
{
int i, j, m;
@ -185,31 +224,8 @@ void FixHMC::setup_arrays_and_pointers()
//if (atom->e_flag) scalptr[m++] = &atom->de;
if (atom->rho_flag) scalptr[m++] = &atom->drho;
//current_peratom = atom->peratom;
//// make a copy of all peratom data
//for (auto peratom_member = current_peratom.begin(); peratom_member != current_peratom.end();
// peratom_member++) {
// LAMMPS_NS::PerAtom old_peratom_member = *peratom_member;
// switch (peratom_member->datatype) {
// case (atom->INT):
// old_peratom_member.address = new int[peratom_member->cols];
// memcpy(old_peratom_member.address, peratom_member->address,
// peratom_member.cols * sizeof(int));
// break;
// case (atom->DOUBLE):
// old_peratom_member.address = new double[peratom_member->cols];
// memcpy(old_peratom_member.address, peratom_member->address,
// peratom_member.cols * sizeof(double));
// break;
// case (atom->BIGINT):
// old_peratom_member.address = new bigint[peratom_member->cols];
// memcpy(old_peratom_member.address, peratom_member->address,
// peratom_member.cols * sizeof(bigint));
// break;
// old_peratom.push_back(old_peratom_member);
// }
//}
current_peratom = atom->peratom;
stored_nlocal = atom->nlocal;
// Per-atom vector properties to be saved and restored:
nvec = 2;
@ -1336,6 +1352,23 @@ void FixHMC::copy_arrays(int i, int j, int delflag)
if (pressatom_flag)
for (m = 0; m < nv; m++)
memcpy( vatom[m][j], vatom[m][i], six );
// make a copy of all peratom data
for (LAMMPS_NS::Atom::PerAtom &current_peratom_member : current_peratom) {
LAMMPS_NS::Atom::PerAtom stored_peratom_member = current_peratom_member;
switch (current_peratom_member.datatype) {
case (Atom::INT):
store_peratom_member<int>(stored_peratom_member, current_peratom_member, stored_nlocal);
break;
case (Atom::DOUBLE):
store_peratom_member<double>(stored_peratom_member, current_peratom_member, stored_nlocal);
break;
case (Atom::BIGINT):
store_peratom_member<bigint>(stored_peratom_member, current_peratom_member, stored_nlocal);
break;
}
stored_peratom.push_back(stored_peratom_member);
}
}
/* ----------------------------------------------------------------------

4
src/fix_hmc.h
View File

@ -61,9 +61,9 @@ class FixHMC : public Fix {
void rigid_body_restore_orientations();
void rigid_body_restore_forces();
void rigid_body_random_velocities();
std::vector<LAMMPS_NS::Atom::PerAtom> old_peratom;
std::vector<LAMMPS_NS::Atom::PerAtom> stored_peratom;
std::vector<LAMMPS_NS::Atom::PerAtom> current_peratom;
int stored_nlocal;
int tune_flag;