Fixed gathering of Adjacency matrix components to make Steinhardt par…

…ameters with forces in backward loop faster
plumed · Aug 20, 2024 · 12a0ecf · 12a0ecf · PlumedBot · Aug 20, 2024
1 parent daa3a83
commit 12a0ecf
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Showing 2 changed files with 4 additions and 3 deletions.
diff --git a/src/core/ActionWithMatrix.cpp b/src/core/ActionWithMatrix.cpp
@@ -156,6 +156,7 @@ void ActionWithMatrix::runTask( const std::string& controller, const unsigned& c
   }
 
   if( hasval ) {
+    double checkval = myvals.get( getConstPntrToComponent(0)->getPositionInStream() );
     for(int i=0; i<getNumberOfComponents(); ++i) {
       const Value* myval=getConstPntrToComponent(i); unsigned ncols = myval->getNumberOfColumns();
       if( myval->getRank()!=2 || myval->hasDerivatives() || !myval->valueIsStored() ) continue;
@@ -169,8 +170,8 @@ void ActionWithMatrix::runTask( const std::string& controller, const unsigned& c
           unsigned kindex = myvals.getActiveIndex(sind,j); myvals.addMatrixForce( matindex, kindex, fforce*myvals.getDerivative(sind,kindex ) );
         }
       }
-      double finalval = myvals.get( myval->getPositionInStream() );
-      if( fabs(finalval)>0 ) {
+      double finalval = myvals.get( myval->getPositionInStream() ); if( !isAdjacencyMatrix() ) checkval=finalval;
+      if( fabs(checkval)>0 ) {
         Value* myv = const_cast<Value*>( myval );
         if( ncols<myval->getShape()[1] ) {
           myv->set( current*ncols + myval->matrix_bookeeping[current*(1+ncols)], finalval );

diff --git a/src/function/FunctionOfMatrix.h b/src/function/FunctionOfMatrix.h
@@ -248,7 +248,7 @@ void FunctionOfMatrix<T>::setupForTask( const unsigned& task_index, std::vector<
         for(unsigned j=basemat; j<getNumberOfArguments(); ++j) {
           if( colind!=getPntrToArgument(j)->getRowIndex(task_index, i) ) { redo=true; break; }
         }
-        if( !redo ) break;
+        if( redo ) break;
         indices[i+1] = start_n + colind;
       }
       myvals.setSplitIndex( size_v + 1 );