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Update Colvars to version 2021-08-03

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This commit is contained in:
Giacomo Fiorin
2021-08-03 18:03:09 -04:00
parent 50e8d7c36b
commit 2a9be42758
48 changed files with 2557 additions and 527 deletions
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6
src/COLVARS/fix_colvars.cpp
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@ -480,7 +480,7 @@ void FixColvars::one_time_init()
memory->create(force_buf,3*num_coords,"colvars:force_buf");
if (me == 0) {
std::vector<int> &tl = *(proxy->modify_atom_ids());
std::vector<int> const &tl = *(proxy->get_atom_ids());
inthash_t *hashtable=new inthash_t;
inthash_init(hashtable, num_coords);
idmap = (void *)hashtable;
@ -563,7 +563,7 @@ void FixColvars::setup(int vflag)
if (me == 0) {
std::vector<int> &id = *(proxy->modify_atom_ids());
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());
@ -836,7 +836,7 @@ void FixColvars::post_force(int /*vflag*/)
if (me == 0) {
std::vector<cvm::rvector> &fo = *(proxy->modify_atom_new_colvar_forces());
std::vector<cvm::rvector> &fo = *(proxy->modify_atom_applied_forces());
double *fbuf = force_buf;
for (int j=0; j < num_coords; ++j) {