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modernize in colvars package

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This commit is contained in:
Axel Kohlmeyer
2025-06-25 23:11:26 -04:00
parent e9b5e55f18
commit de46b3b8bf
2 changed files with 4 additions and 5 deletions
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2
src/COLVARS/colvarproxy_lammps.h
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@ -89,7 +89,7 @@ class colvarproxy_lammps : public colvarproxy {
cvm::rvector position_distance(cvm::atom_pos const &pos1,
cvm::atom_pos const &pos2) const override;
cvm::real rand_gaussian(void) override { return _random->gaussian(); };
cvm::real rand_gaussian() override { return _random->gaussian(); };
int init_atom(int atom_number) override;
int check_atom_id(int atom_number) override;

7
src/COLVARS/fix_colvars.cpp
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@ -293,7 +293,7 @@ void FixColvars::set_thermostat_temperature()
error->one(FLERR, "Could not find thermostat fix ID {}", tfix_name);
}
int tmp = 0;
double *tt = reinterpret_cast<double *>(tstat_fix->extract("t_target", tmp));
auto *tt = reinterpret_cast<double *>(tstat_fix->extract("t_target", tmp));
if (tt) {
t_target = *tt;
} else {
@ -492,7 +492,6 @@ void FixColvars::setup(int vflag)
if (me == 0) {
std::vector<int> const &id = *(proxy->get_atom_ids());
std::vector<int> &tp = *(proxy->modify_atom_types());
std::vector<cvm::atom_pos> &cd = *(proxy->modify_atom_positions());
std::vector<cvm::rvector> &of = *(proxy->modify_atom_total_forces());
@ -898,7 +897,7 @@ void FixColvars::restart(char *buf)
if (comm->me == 0) {
// Read the buffer's length, then load it into Colvars starting right past that location
int length = *(reinterpret_cast<int *>(buf));
unsigned char *colvars_state_buffer = reinterpret_cast<unsigned char *>(buf + sizeof(int));
auto *colvars_state_buffer = reinterpret_cast<unsigned char *>(buf + sizeof(int));
if (proxy->colvars->set_input_state_buffer(length, colvars_state_buffer) != COLVARS_OK) {
error->all(FLERR, "Failed to set the Colvars input state from string buffer");
}
@ -928,7 +927,7 @@ double FixColvars::compute_scalar()
/* local memory usage. approximately. */
double FixColvars::memory_usage()
{
double bytes = (double) (num_coords * (2*sizeof(int)+3*sizeof(double)));
auto bytes = (double) (num_coords * (2*sizeof(int)+3*sizeof(double)));
bytes += (double) (nmax*size_one) + sizeof(*this);
return bytes;
}