Finding highest/lowest now works with PAMM

regtest/multicolvar/rt-pamm-periodic/colvar.reference

-#! FIELDS time p.mean-1 p.between-1 p.between-2
- 0.000000   0.9911  10.2441   0.5412
- 1.000000   0.9980  10.0760   0.4862
- 2.000000   0.9981  10.0747   0.4856
- 3.000000   0.9959  10.1309   0.4965
- 4.000000   0.9981  10.0696   0.4849
- 5.000000   0.9954  10.1524   0.5005
+#! FIELDS time p.mean-1 p.between-1 p.between-2 p.highest
+ 0.000000   0.9911  10.2441   0.5412   0.0002
+ 1.000000   0.9980  10.0760   0.4862   0.0002
+ 2.000000   0.9981  10.0747   0.4856   0.0003
+ 3.000000   0.9959  10.1309   0.4965   0.0003
+ 4.000000   0.9981  10.0696   0.4849   0.0019
+ 5.000000   0.9954  10.1524   0.5005   0.0001

regtest/multicolvar/rt-pamm-periodic/plumed.dat

@@ -53,8 +53,8 @@ TORSIONS ...
 DUMPMULTICOLVAR DATA=psi FILE=psi.xyz
 DUMPMULTICOLVAR DATA=phi FILE=phi.xyz
 
-PAMM DATA=phi,psi CLUSTERS=2D-testc-0.75.pammp MEAN1={COMPONENT=1} HISTOGRAM={GAUSSIAN NBINS=2 LOWER=0.0 UPPER=1.0 COMPONENT=2} LABEL=p
-# PAMM DATA=phi,psi CLUSTERS=2D-testc-0.75.pammp MEAN1={COMPONENT=1} HISTOGRAM={GAUSSIAN NBINS=2 LOWER=0.0 UPPER=1.0 COMPONENT=2} NUMERICAL_DERIVATIVES LABEL=pn
+PAMM DATA=phi,psi CLUSTERS=2D-testc-0.75.pammp MEAN1={COMPONENT=1} HISTOGRAM={GAUSSIAN NBINS=2 LOWER=0.0 UPPER=1.0 COMPONENT=2} HIGHEST={COMPONENT=4} LABEL=p
+# PAMM DATA=phi,psi CLUSTERS=2D-testc-0.75.pammp MEAN1={COMPONENT=1} HISTOGRAM={GAUSSIAN NBINS=2 LOWER=0.0 UPPER=1.0 COMPONENT=2} HIGHEST={COMPONENT=4} NUMERICAL_DERIVATIVES LABEL=pn
 
 PRINT ARG=p.* FILE=colvar FMT=%8.4f
 DUMPDERIVATIVES ARG=p.* FILE=deriv FMT=%8.4f

src/multicolvar/PAMM.cpp

@@ -156,10 +156,8 @@ MultiColvarFunction(ao)
 {
    // Check for reasonable input
    for(unsigned i=0;i<getNumberOfBaseMultiColvars();++i){
-      if( getBaseMultiColvar(i)->getNumberOfQuantities()!=2 ) error("cannot use PAMM with " + getBaseMultiColvar(i)->getName() );
+     if( getBaseMultiColvar(i)->getNumberOfQuantities()!=2 ) error("cannot use PAMM with " + getBaseMultiColvar(i)->getName() );
    }
-   // This builds the lists
-   buildSets(); 
 
    bool mixed=getBaseMultiColvar(0)->isPeriodic();
    for(unsigned i=0;i<getNumberOfBaseMultiColvars();++i){
@@ -184,22 +182,26 @@ MultiColvarFunction(ao)
    while( ifile.scanField("weight",weight) ) {
        for(unsigned i=0;i<center.size();++i){
           ifile.scanField("center-"+getBaseMultiColvar(i)->getLabel(),center[i]);
-       }   
+       }
        for(unsigned i=0;i<center.size();++i){
            for(unsigned j=0;j<center.size();++j){
               ifile.scanField("width-"+getBaseMultiColvar(i)->getLabel()+"-" + getBaseMultiColvar(j)->getLabel(),covar(i,j) );
            }
-       }  
+       }
        Invert( covar, icovar );
        unsigned k=0; 
        for(unsigned i=0;i<ncolv;i++){
            for(unsigned j=i;j<ncolv;j++){ sig[k]=icovar(i,j); k++; }
        }
        ifile.scanField(); 
-       // std::string ktype; ifile.scanField("kerneltype",ktype);
        kernels.push_back( KernelFunctions( center, sig, "GAUSSIAN", "VON-MISES", weight ) );
        kernels[kernels.size()-1].normalize( pos );
-   } 
+   }
+   ifile.close();  
+
+   // This builds the lists
+   buildSets();
+
 
    // I think we can put this back for anything with not usespecies
    // Now need to pass cutoff information to underlying distance multicolvars

src/vesselbase/OrderingVessel.cpp

@@ -58,7 +58,7 @@ void OrderingVessel::finish( const std::vector<double>& buffer ){
      mydata->retrieveDerivatives( mini, false, myvals ); Value* fval=getFinalValue();
      for(unsigned i=0;i<myvals.getNumberActive();++i){ 
          unsigned ider=myvals.getActiveIndex(i); 
-         fval->setDerivative( ider, myvals.getDerivative(1,ider) );
+         fval->setDerivative( ider, myvals.getDerivative(mycomponent,ider) );
      }
   }
 }