diff --git a/src/bias/MetaD.cpp b/src/bias/MetaD.cpp
index 4444641661988dd8f3582d4ad32cda46890a372c..fb2842e50b3e5e620c0f592fbab60f0d9e2a7c8a 100644
--- a/src/bias/MetaD.cpp
+++ b/src/bias/MetaD.cpp
@@ -600,6 +600,7 @@ last_step_warn_grid(0)
uppI_=tmpI.at(1);
if(getNumberOfArguments()!=1) error("INTERVAL limits correction works only for monodimensional metadynamics!");
if(uppI_<lowI_) error("The Upper limit must be greater than the Lower limit!");
+ if(getPntrToArgument(0)->isPeriodic()) error("INTERVAL cannot be used with periodic variables!");
doInt_=true;
}
diff --git a/src/bias/PBMetaD.cpp b/src/bias/PBMetaD.cpp
index 9606572ca797c4239cfc6ced3e4d882b24490b0f..07295149abf251de79513b0eeab96282d8cf5b02 100644
--- a/src/bias/PBMetaD.cpp
+++ b/src/bias/PBMetaD.cpp
@@ -205,7 +205,7 @@ private:
bool multiple_w;
vector<double> uppI_;
vector<double> lowI_;
- bool doInt_;
+ vector<bool> doInt_;
bool isFirstStep;
void readGaussians(int iarg, IFile*);
@@ -264,7 +264,7 @@ PBMetaD::PBMetaD(const ActionOptions& ao):
PLUMED_BIAS_INIT(ao),
grid_(false), height0_(std::numeric_limits<double>::max()),
biasf_(1.0), kbt_(0.0), stride_(0), welltemp_(false),
-multiple_w(false), doInt_(false), isFirstStep(true)
+multiple_w(false), isFirstStep(true)
{
parse("FMT",fmt);
@@ -350,16 +350,20 @@ multiple_w(false), doInt_(false), isFirstStep(true)
parseFlag("GRID_NOSPLINE",nospline);
bool spline=!nospline;
if(gbin.size()>0){grid_=true;}
-
+
+ doInt_.resize(getNumberOfArguments(),false);
// Interval keyword
parseVector("INTERVAL_MIN",lowI_);
parseVector("INTERVAL_MAX",uppI_);
// various checks
if(lowI_.size()!=uppI_.size()) error("both a lower and an upper limits must be provided with INTERVAL");
if(lowI_.size()!=0 && lowI_.size()!=getNumberOfArguments()) error("check number of argument of INTERVAL");
- for(unsigned i=0; i<lowI_.size(); ++i) if(uppI_[i]<lowI_[i]) error("The Upper limit must be greater than the Lower limit!");
- if(lowI_.size()>0) doInt_=true;
-
+ for(unsigned i=0; i<lowI_.size(); ++i) {
+ if(uppI_[i]<lowI_[i]) error("The Upper limit must be greater than the Lower limit!");
+ if(getPntrToArgument(i)->isPeriodic()) warning("INTERVAL is not used for periodic variables");
+ else doInt_[i]=true;
+ }
+
checkRead();
log.printf(" Gaussian width ");
@@ -376,7 +380,9 @@ multiple_w(false), doInt_(false), isFirstStep(true)
log.printf(" KbT %f\n",kbt_);
}
if(multiple_w) log.printf(" Multiple walkers active using MPI communnication\n");
- if(doInt_) log.printf(" Upper and Lower limits boundaries for the bias are activated\n");
+ for(unsigned i=0; i<doInt_.size();i++) {
+ if(doInt_[i]) log.printf(" Upper and Lower limits boundaries for the bias of CV %i are activated\n", i);
+ }
if(grid_){
log.printf(" Grid min");
for(unsigned i=0;i<gmin.size();++i) log.printf(" %s",gmin[i].c_str() );
@@ -391,7 +397,7 @@ multiple_w(false), doInt_(false), isFirstStep(true)
if(sparsegrid){log.printf(" Grid uses sparse grid\n");}
}
- addComponentWithDerivatives("bias"); componentIsNotPeriodic("bias");
+ addComponent("bias"); componentIsNotPeriodic("bias");
// initializing vector of hills
hills_.resize(getNumberOfArguments());
@@ -470,7 +476,7 @@ multiple_w(false), doInt_(false), isFirstStep(true)
ofile->open(hillsfname_tmp);
if(fmt.length()>0) ofile->fmtField(fmt);
ofile->addConstantField("multivariate");
- if(doInt_) {
+ if(doInt_[i]) {
ofile->addConstantField("lower_int").printField("lower_int",lowI_[i]);
ofile->addConstantField("upper_int").printField("upper_int",uppI_[i]);
}
@@ -482,14 +488,12 @@ multiple_w(false), doInt_(false), isFirstStep(true)
}
log<<" Bibliography "<<plumed.cite("Pfaendtner and Bonomi. J. Chem. Theory Comput. 11, 5062 (2015)");
- if(doInt_) log<<plumed.cite(
+ if(doInt_[0]) log<<plumed.cite(
"Baftizadeh, Cossio, Pietrucci, and Laio, Curr. Phys. Chem. 2, 79 (2012)");
if(multiple_w) log<<plumed.cite(
"Raiteri, Laio, Gervasio, Micheletti, and Parrinello, J. Phys. Chem. B 110, 3533 (2006)");
log<<"\n";
-
- turnOnDerivatives();
}
void PBMetaD::readGaussians(int iarg, IFile *ifile){
@@ -580,9 +584,8 @@ void PBMetaD::addGaussian(int iarg, const Gaussian& hill){
vector<unsigned> PBMetaD::getGaussianSupport(int iarg, const Gaussian& hill){
vector<unsigned> nneigh;
-
- if(doInt_){
- double cutoff=sqrt(2.0*DP2CUTOFF)*hill.sigma[0];
+ const double cutoff=sqrt(2.0*DP2CUTOFF)*hill.sigma[0];
+ if(doInt_[iarg]){
if(hill.center[0]+cutoff > uppI_[iarg] || hill.center[0]-cutoff < lowI_[iarg]) {
// in this case, we updated the entire grid to avoid problems
return BiasGrids_[iarg]->getNbin();
@@ -592,7 +595,6 @@ vector<unsigned> PBMetaD::getGaussianSupport(int iarg, const Gaussian& hill){
}
}
- double cutoff=sqrt(2.0*DP2CUTOFF)*hill.sigma[0];
nneigh.push_back( static_cast<unsigned>(ceil(cutoff/BiasGrids_[iarg]->getDx()[0])) );
return nneigh;
@@ -631,7 +633,7 @@ double PBMetaD::evaluateGaussian
const double *pcv=NULL; // pointer to cv
double tmpcv[1]; // tmp array with cv (to be used with doInt_)
if(cv.size()>0) pcv=&cv[0];
- if(doInt_){
+ if(doInt_[iarg]){
plumed_assert(cv.size()==1);
tmpcv[0]=cv[0];
if(cv[0]<lowI_[iarg]) tmpcv[0]=lowI_[iarg];
@@ -644,7 +646,7 @@ double PBMetaD::evaluateGaussian
bias = hill.height*exp(-dp2);
if(der){der[0]+= -bias * dp / hill.sigma[0];}
}
- if(doInt_){
+ if(doInt_[iarg]){
if((cv[0]<lowI_[iarg] || cv[0]>uppI_[iarg]) && der ) der[0] = 0.0;
}
return bias;
@@ -671,7 +673,6 @@ void PBMetaD::calculate()
for(unsigned i=0; i<getNumberOfArguments(); ++i){
const double f = - exp(-bias[i]/kbt_) / (ene) * deriv[i];
setOutputForce(i, f);
- getPntrToComponent("bias")->addDerivative(i,-f);
}
delete [] der;