Fix of problem with FindContourSurface in rt-wcsurface2

src/gridtools/FindContourSurface.cpp

@@ -130,7 +130,6 @@ void FindContourSurface::prepareForAveraging(){
       direction.resize( ingrid->getDimension(), 0 );
       direction[dir_n] = 0.999999999*ingrid->getGridSpacing()[dir_n];
   }
-  firsttime=false; 
 }
 
 void FindContourSurface::finishAveraging(){
@@ -157,6 +156,7 @@ void FindContourSurface::finishAveraging(){
       }
       ingrid->activateThesePoints( active );
   }
+  firsttime=false;
 }
 
 void FindContourSurface::compute( const unsigned& current, MultiValue& myvals ) const {
@@ -196,19 +196,10 @@ void FindContourSurface::compute( const unsigned& current, MultiValue& myvals )
      // Check if the minimum is bracketed 
      if( val1*val2<0 ){ 
          ingrid->getGridPointCoordinates( shiftn, point ); findContour( direction, point ); 
-         for(unsigned j=0;j<gdirs.size();++j) myvals.setValue( 1+gdirs[j], point[gdirs[j]] );
-         if( firsttime ){
-             if( nfound>1 ) error("in first frame found more than one location of dividing surface");
-             minp=point[dir_n];
-         } else if( nfound==0 ){
-             minp=point[dir_n]; minv=std::fabs( point[dir_n] - mygrid->getGridElement( i, 0 ) ); 
-         } else {
-             double tmp = std::fabs( point[dir_n] - mygrid->getGridElement( i, 0 ) );
-             if( tmp<minv ){ minv=tmp; minp=point[dir_n]; }
-         }
-         nfound++;
+         minp=point[dir_n]; nfound++;
      }
 
+
      // This moves us on to the next point
      shiftn += ingrid->getStride()[dir_n];
   }

src/gridtools/GridVessel.cpp

@@ -37,13 +37,16 @@ GridVessel::GridVessel( const vesselbase::VesselOptions& da ):
 AveragingVessel(da),
 bounds_set(false),
 cube_units(1.0),
-noderiv(false)
+noderiv(false),
+npoints(0)
 {
   std::vector<std::string> compnames; parseVector("COMPONENTS",compnames);
   std::vector<std::string> coordnames; parseVector("COORDINATES",coordnames);
   dimension=coordnames.size();
   std::vector<std::string> spbc( dimension ); parseVector("PBC",spbc); 
-  str_min.resize( dimension);  str_max.resize( dimension ); 
+  str_min.resize( dimension);  str_max.resize( dimension ); stride.resize( dimension ); 
+  max.resize( dimension ); dx.resize( dimension ); nbin.resize( dimension ); min.resize( dimension );
+ 
 
   unsigned n=0; nper=compnames.size()*( 1 + coordnames.size() );
   arg_names.resize( coordnames.size() + compnames.size()*( 1 + coordnames.size() ) );
@@ -77,8 +80,6 @@ void GridVessel::setBounds( const std::vector<std::string>& smin, const std::vec
   plumed_assert( (spacing.size()==dimension || binsin.size()==dimension) );
 
   npoints=1; bounds_set=true;
-  stride.resize( dimension ); max.resize( dimension );
-  dx.resize( dimension ); nbin.resize( dimension ); min.resize( dimension ); 
   for(unsigned i=0;i<dimension;++i){
       str_min[i]=smin[i]; str_max[i]=smax[i];
       Tools::convert( str_min[i], min[i] );

src/multicolvar/MultiColvarDensity.cpp

@@ -178,7 +178,7 @@ ActionWithGrid(ao)
   parseVector("NBINS",nbins); parseVector("SPACING",gspacing);
   if( nbins.size()!=directions.size() && gspacing.size()!=directions.size() ) error("NBINS or SPACING must be set");
 
-  confined.resize( directions.size() ); cmin.resize( directions.size() ); cmax.resize( directions.size() );
+  confined.resize( directions.size() ); cmin.resize( directions.size(), 0 ); cmax.resize( directions.size(), 0 );
   for(unsigned i=0;i<directions.size();++i){
       if( directions[i]==0 ){
           bool tflag; parseFlag("XREDUCED",tflag); confined[i]=tflag;

src/vesselbase/ActionWithAveraging.cpp

@@ -52,7 +52,7 @@ clearstride(0)
       parse("CLEAR",clearstride);
       if( clearstride>0 ){
           if( clearstride%getStride()!=0 ) error("CLEAR parameter must be a multiple of STRIDE");
-          log.printf("  clearing grid every %d steps \n",clearstride);
+          log.printf("  clearing grid every %u steps \n",clearstride);
       }
   }
   if( keywords.exists("LOGWEIGHTS") ){