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Loop over replicas when computing well-tempered metadynamics scaling factor #820

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Loop over replicas when computing well-tempered metadynamics scaling factor #820

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64 changes: 36 additions & 28 deletions src/colvarbias_meta.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -537,6 +537,7 @@ int colvarbias_meta::update_grid_params()

int colvarbias_meta::update_bias()
{
int error_code = COLVARS_OK;
colvarproxy *proxy = cvm::main()->proxy;
// add a new hill if the required time interval has passed
if (((cvm::step_absolute() % new_hill_freq) == 0) &&
Expand All @@ -548,7 +549,8 @@ int colvarbias_meta::update_bias()
": adding a new hill at step "+cvm::to_str(cvm::step_absolute())+".\n");
}

cvm::real hills_scale=1.0;
// Scaling factor, optionally used by EB-metadynamics or well-tempered metadynamics
cvm::real hills_scale = 1.0;

if (ebmeta) {
hills_scale *= 1.0/target_dist->value(target_dist->get_colvars_index());
Expand All @@ -561,36 +563,40 @@ int colvarbias_meta::update_bias()
}

if (well_tempered) {

cvm::real hills_energy_sum_here = 0.0;
if (use_grids) {
std::vector<int> curr_bin = hills_energy->get_colvars_index();
const bool index_ok = hills_energy->index_ok(curr_bin);
if (index_ok) {
// TODO: Should I sum the energies from other replicas?
hills_energy_sum_here = hills_energy->value(curr_bin);
} else {
if (!keep_hills) {
// TODO: Should I sum the off-grid hills from other replicas?
calc_hills(hills_off_grid.begin(),
hills_off_grid.end(),
hills_energy_sum_here,
&colvar_values);

for (size_t ir = 0; ir < replicas.size(); ir++) {
if (use_grids) {
std::vector<int> curr_bin = hills_energy->get_colvars_index();
const bool index_ok = hills_energy->index_ok(curr_bin);
Comment on lines +571 to +572
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Is it possible to move the checking out of the for loop, just like colvarbias_meta::calc_energy?


if (index_ok) {
hills_energy_sum_here += replicas[ir]->hills_energy->value(curr_bin);
} else {
// TODO: Is it better to compute the energy from all historic hills
// when keepHills is on?
calc_hills(hills.begin(),
hills.end(),
hills_energy_sum_here,
&colvar_values);
if (!keep_hills) {
calc_hills(replicas[ir]->hills_off_grid.begin(), replicas[ir]->hills_off_grid.end(),
hills_energy_sum_here, &colvar_values);
} else {
// TODO: Is it better to compute the energy from all historic hills
// when keepHills is on?
Comment on lines +581 to +582
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@HanatoK I didn't understand this comment before, and forgot to ask you about it

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As I understand, without keepHills, the code only accumulates the hills that are off-grid. However, in theory, those Gaussian hills that have been projected onto the histogram are truncated, which means they do not affect the bias energy of an off-grid position.

With keepHills I think it would be better to compute the bias energy from all hills, no matter whether they are in the histogram.

calc_hills(replicas[ir]->hills.begin(), replicas[ir]->hills.end(),
hills_energy_sum_here, &colvar_values);
}
// cvm::log("WARNING: computing bias factor for off-grid hills. Hills energy: " +
// cvm::to_str(hills_energy_sum_here) + "\n");
}
// cvm::log("WARNING: computing bias factor for off-grid hills. Hills energy: " + cvm::to_str(hills_energy_sum_here) + "\n");
} else {
calc_hills(replicas[ir]->hills.begin(), replicas[ir]->hills.end(), hills_energy_sum_here,
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Now I feel the old code summing the hills starting from new_hills_begin is incorrect, and this fixes it. Is that right?

nullptr);
}
} else {
calc_hills(new_hills_begin, hills.end(), hills_energy_sum_here, NULL);
}
hills_scale *= cvm::exp(-1.0*hills_energy_sum_here/(bias_temperature*proxy->boltzmann()));

hills_scale *=
cvm::exp(-1.0 * hills_energy_sum_here / (bias_temperature * proxy->boltzmann()));
}


switch (comm) {

case single_replica:
Expand All @@ -608,15 +614,17 @@ int colvarbias_meta::update_bias()
if (replica_hills_os) {
write_hill(replica_hills_os, hills.back());
} else {
return cvm::error("Error: in metadynamics bias \""+this->name+"\""+
((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
" while writing hills for the other replicas.\n", COLVARS_FILE_ERROR);
error_code |=
cvm::error("Error: in metadynamics bias \"" + this->name + "\"" +
((comm != single_replica) ? ", replica \"" + replica_id + "\"" : "") +
" while writing hills for the other replicas.\n",
COLVARS_FILE_ERROR);
}
break;
}
}

return COLVARS_OK;
return error_code;
}


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