Added >= to check values out of upper boundary just to be extra precise

Colvars · Apr 19, 2023 · f0d355d · f0d355d
1 parent 82b4b2c
commit f0d355d
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/src/colvarbias_meta.cpp b/src/colvarbias_meta.cpp
@@ -1235,7 +1235,7 @@ int colvarbias_meta::calc_energy(std::vector<colvarvalue> const *values)
          curr_values[i]=interval_llimit[ii];
        }
        ii=which_int_ulimit_cv[i];
-       if (ii>-1 && curr_values[i]>interval_ulimit[ii] ) {
+       if (ii>-1 && curr_values[i]>=interval_ulimit[ii] ) {
          // check if upper border is out of the grid otherwise put it back on the grid
          up_bound_bin_value=hills_energy->lower_boundaries[i].real_value+variables(i)->width*(0.5+cvm::floor((interval_ulimit[ii]-hills_energy->lower_boundaries[i].real_value)/variables(i)->width));
          //if (interval_ulimit[ii]==hills_energy->upper_boundaries[i].real_value){
@@ -1338,7 +1338,7 @@ int colvarbias_meta::calc_forces(std::vector<colvarvalue> const *values)
     }
     ii=which_int_ulimit_cv[ic];
     if (ii>-1) {
-      if ( curr_values[ic]>interval_ulimit[ii] ) {
+      if ( curr_values[ic]>=interval_ulimit[ii] ) {
         add_force[ic]=false;
         up_bound_bin_value=hills_energy->lower_boundaries[ic].real_value+variables(ic)->width*(0.5+cvm::floor((interval_ulimit[ii]-hills_energy->lower_boundaries[ic].real_value)/variables(ic)->width));
         //if (interval_ulimit[ii]==hills_energy->upper_boundaries[ic].real_value){