void PammObject::setup( const std::string& filename, const double& reg, const std::vector<std::string>& valnames,
const std::vector<bool>& pbcin, const std::vector<std::string>& imin, const std::vector<std::string>& imax,
std::string& errorstr ) {
IFile ifile; regulariser=reg;
if( !ifile.FileExist(filename) ) {
errorstr = "could not find file named " + filename;
return;
}
std::vector<std::unique_ptr<Value>> pos;
pbc.resize( valnames.size() );
min.resize( valnames.size() );
max.resize( valnames.size() );
for(unsigned i=0; i<valnames.size(); ++i) {
pbc[i]=pbcin[i]; min[i]=imin[i]; max[i]=imax[i];
pos.emplace_back( new Value() );
if( !pbc[i] ) pos[i]->setNotPeriodic();
else pos[i]->setDomain( min[i], max[i] );
}
ifile.open(filename); ifile.allowIgnoredFields(); kernels.resize(0);
for(unsigned k=0;; ++k) {
std::unique_ptr<KernelFunctions> kk = KernelFunctions::read( &ifile, false, valnames );
if( !kk ) break ;
kk->normalize( Tools::unique2raw( pos ) );
kernels.emplace_back( std::move(kk) );
ifile.scanField();
}
ifile.close();
}
bool FuncSumHills::checkFilesAreExisting(const vector<string> & hills ){
plumed_massert(hills.size()!=0,"the number of files provided should be at least one" );
IFile *ifile = new IFile();
ifile->link(*this);
for(unsigned i=0; i< hills.size();i++){
plumed_massert(ifile->FileExist(hills[i]),"missing file "+hills[i]);
}
return true;
}