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implement write_data(), delete created internal fix in destructor, formatting

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Axel Kohlmeyer
2024-10-22 20:59:00 -04:00
parent 1678e2af28
commit a5599f2b75
2 changed files with 23 additions and 4 deletions
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26
src/BPM/bond_bpm_spring.cpp
View File

@ -34,19 +34,19 @@ using namespace LAMMPS_NS;
BondBPMSpring::BondBPMSpring(LAMMPS *_lmp) :
BondBPM(_lmp), k(nullptr), av(nullptr), ecrit(nullptr), gamma(nullptr),
vol_current(nullptr), dvol0(nullptr)
id_fix(nullptr), vol_current(nullptr), dvol0(nullptr)
{
partial_flag = 1;
smooth_flag = 1;
normalize_flag = 0;
volume_flag = 0;
writedata = 1;
nhistory = 1;
id_fix_bond_history = utils::strdup("HISTORY_BPM_SPRING");
single_extra = 1;
svector = new double[1];
id_fix = nullptr;
nmax = 0;
@ -58,7 +58,10 @@ BondBPMSpring::BondBPMSpring(LAMMPS *_lmp) :
BondBPMSpring::~BondBPMSpring()
{
delete [] svector;
delete[] svector;
delete[] id_fix_bond_history;
if (id_fix && modify->nfix) modify->delete_fix(id_fix);
delete[] id_fix;
if (allocated) {
memory->destroy(setflag);
@ -446,7 +449,7 @@ void BondBPMSpring::init_style()
error->all(FLERR, "Bond bpm/spring requires ghost atoms store velocity");
if (volume_flag && !id_fix) {
id_fix = "BOND_BPM_SPRING_FIX_PROP_ATOM";
id_fix = utils::strdup("BOND_BPM_SPRING_FIX_PROP_ATOM");
modify->add_fix(fmt::format("{} all property/atom d_vol d_vol0 ghost yes", id_fix));
int tmp1, tmp2;
@ -557,6 +560,21 @@ void BondBPMSpring::read_restart_settings(FILE *fp)
MPI_Bcast(&volume_flag, 1, MPI_INT, 0, world);
}
/* ----------------------------------------------------------------------
proc 0 writes to data file file
------------------------------------------------------------------------- */
void BondBPMSpring::write_data(FILE *fp)
{
if (volume_flag) {
for (int i = 1; i <= atom->nbondtypes; i++)
fprintf(fp, "%d %g %g %g\n", i, k[i], ecrit[i], gamma[i], av[i]);
} else {
for (int i = 1; i <= atom->nbondtypes; i++)
fprintf(fp, "%d %g %g %g\n", i, k[i], ecrit[i], gamma[i]);
}
}
/* ---------------------------------------------------------------------- */
double BondBPMSpring::single(int type, double rsq, int i, int j, double &fforce)

1
src/BPM/bond_bpm_spring.h
View File

@ -36,6 +36,7 @@ class BondBPMSpring : public BondBPM {
void read_restart(FILE *) override;
void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *) override;
void write_data(FILE *) override;
double single(int, double, int, int, double &) override;
int pack_forward_comm(int, int *, double *, int, int *) override;
void unpack_forward_comm(int, int, double *) override;