Use calcenergy & calcforces to avoid evolving the bias during exchanges

Colvars · Oct 7, 2024 · 6b3e16a · 6b3e16a
1 parent af1284b
commit 6b3e16a
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Showing 4 changed files with 9 additions and 6 deletions.
diff --git a/colvartools/namd/colvars_replica_utils.tcl b/colvartools/namd/colvars_replica_utils.tcl
@@ -174,7 +174,8 @@ proc select_bias { i_bias } {
     # Now turn on the selected one
     foreach bias_name $bias_names(${i_bias}) {
         cv bias ${bias_name} set active 1
-        cv bias ${bias_name} update
+        cv bias ${bias_name} calcenergy
+        cv bias ${bias_name} calcforces
     }
 
     # The dependency system may have turned off some variables, reactivate them
@@ -215,7 +216,8 @@ proc share_bias_state { bias_name this_replica i j } {
     }
     if { ${this_replica} == ${j} } {
         cv bias ${bias_name} loadfromstring [replicaRecv ${i}]
-        cv bias ${bias_name} update
+        cv bias ${bias_name} calcenergy
+        cv bias ${bias_name} calcforces
     }
 }
 

diff --git a/doc/cvscript-fix-modify.tex b/doc/cvscript-fix-modify.tex
@@ -644,7 +644,7 @@
 \begin{mdexampleinput}{}
 \texttt{\textbf{fix\_modify Colvars bias name calcforces}}
 \\
-\-~~~~\texttt{Recalculate the forces of this bias at the current colvar values}
+\-~~~~\texttt{Recalculate the forces of this bias after a call to calcenergy}
 \\
 \-~~~~\texttt{\textbf{Returns}}
 \\

diff --git a/doc/cvscript-tcl.tex b/doc/cvscript-tcl.tex
@@ -644,7 +644,7 @@
 \begin{mdexampleinput}{}
 \texttt{\textbf{cv bias name calcforces}}
 \\
-\-~~~~\texttt{Recalculate the forces of this bias at the current colvar values}
+\-~~~~\texttt{Recalculate the forces of this bias after a call to calcenergy}
 \\
 \-~~~~\texttt{\textbf{Returns}}
 \\

diff --git a/src/colvarscript_commands_bias.h b/src/colvarscript_commands_bias.h
@@ -77,7 +77,8 @@ CVSCRIPT(bias_calcenergy,
          "E : float - Energy value",
          0, 0,
          "",
-         if (this_bias->calc_energy(NULL) != COLVARS_OK) {
+         if ( ( this_bias->colvarbias::update() |
+                this_bias->calc_energy(NULL) ) != COLVARS_OK) {
            script->add_error_msg("Error: recalculating energy of bias " +
                                  this_bias->name);
            return COLVARSCRIPT_ERROR;
@@ -87,7 +88,7 @@ CVSCRIPT(bias_calcenergy,
          )
 
 CVSCRIPT(bias_calcforces,
-         "Recalculate the forces of this bias at the current colvar values\n"
+         "Recalculate the forces of this bias after a call to calcenergy\n"
          "forces : array of colvarvalue objects - Applied colvar forces",
          0, 0,
          "",