Fixed a small bug in GyrationShortcut. It was asking to use an action…

… that doesn't exist
plumed · Mar 31, 2024 · dc6095f · dc6095f · PlumedBot · Mar 31, 2024
1 parent 103d111
commit dc6095f
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Showing 2 changed files with 4 additions and 4 deletions.
diff --git a/src/colvar/GyrationShortcut.cpp b/src/colvar/GyrationShortcut.cpp
@@ -67,7 +67,7 @@ void GyrationShortcut::registerKeywords( Keywords& keys ) {
   keys.addFlag("MASS_WEIGHTED",false,"set the masses of all the atoms equal to one");
   keys.addFlag("UNORMALIZED",false,"do not divide by the sum of the weights");
   keys.addActionNameSuffix("_FAST"); keys.needsAction("CENTER"); keys.needsAction("CONSTANT");
-  keys.needsAction("ONES"); keys.needsAction("MASSES"); keys.needsAction("DISTANCE");
+  keys.needsAction("ONES"); keys.needsAction("MASS"); keys.needsAction("DISTANCE");
   keys.needsAction("COVARIANCE_MATRIX"); keys.needsAction("SELECT_COMPONENTS");
   keys.needsAction("SUM"); keys.needsAction("CUSTOM"); keys.needsAction("DIAGONALIZE");
 }
@@ -105,7 +105,7 @@ GyrationShortcut::GyrationShortcut(const ActionOptions& ao):
     readInputLine( getShortcutLabel() + "_w: ONES SIZE=" + str_natoms );
   } else if( str_weights.size()==1 && str_weights[0]=="@Masses" ) {
     wflab = getShortcutLabel() + "_m";
-    readInputLine( getShortcutLabel() + "_m: MASSES ATOMS=" + atlist );
+    readInputLine( getShortcutLabel() + "_m: MASS ATOMS=" + atlist );
   } else if( str_weights.size()>1 ) {
     std::string vals=str_weights[0]; for(unsigned i=1; i<str_weights.size(); ++i) vals += "," + str_weights[i];
     readInputLine( getShortcutLabel() + "_w: CONSTANT VALUES=" + vals ); wflab=getShortcutLabel() + "_w";

diff --git a/src/colvar/SelectMassCharge.cpp b/src/colvar/SelectMassCharge.cpp
@@ -130,8 +130,8 @@ unsigned SelectMassCharge::getModeAndSetupValues( ActionWithValue* av ) {
   ActionAtomistic* aa=dynamic_cast<ActionAtomistic*>( av ); plumed_assert( aa );
   for(unsigned i=0; i<aa->getNumberOfAtoms(); ++i) {
     std::pair<std::size_t,std::size_t> p = aa->getValueIndices( aa->getAbsoluteIndex(i) );
-    if( av->getName()=="MASSES" && !aa->masv[p.first]->isConstant() ) constant=false;
-    if( av->getName()=="CHARGES" && !aa->chargev[p.first]->isConstant() ) constant=false;
+    if( av->getName().find("MASS")!=std::string::npos && !aa->masv[p.first]->isConstant() ) constant=false;
+    if( av->getName().find("CHARGE")!=std::string::npos && !aa->chargev[p.first]->isConstant() ) constant=false;
   }
   if( !constant ) av->error("cannot deal with non-constant " + av->getName() + " values");
   (av->copyOutput(0))->setConstant();