size_t OFile::llwrite(const char*ptr,size_t s) {
size_t r;
if(linked) return linked->llwrite(ptr,s);
if(! (comm && comm->Get_rank()>0)) {
if(!fp) plumed_merror("writing on uninitilized File");
if(gzfp) {
#ifdef __PLUMED_HAS_ZLIB
r=gzwrite(gzFile(gzfp),ptr,s);
#else
plumed_merror("file " + getPath() + ": trying to use a gz file without zlib being linked");
#endif
} else {
r=fwrite(ptr,1,s,fp);
}
}
// This barrier is apparently useless since it comes
// just before a Bcast.
//
// Anyway, it looks like it is solving an issue that appeared on
// TRAVIS (at least on my laptop) so I add it here.
// GB
if(comm) comm->Barrier();
if(comm) comm->Bcast(r,0);
return r;
}
void PlumedMain::update() {
if(!active)return;
stopwatch.start("6 Update");
// update step (for statistics, etc)
updateFlags.push(true);
for(const auto & p : actionSet) {
p->beforeUpdate();
if(p->isActive() && p->checkUpdate() && updateFlagsTop()) p->update();
}
while(!updateFlags.empty()) updateFlags.pop();
if(!updateFlags.empty()) plumed_merror("non matching changes in the update flags");
// Check that no action has told the calculation to stop
if(stopNow) {
if(stopFlag) (*stopFlag)=1;
else plumed_merror("your md code cannot handle plumed stop events - add a call to plumed.comm(stopFlag,stopCondition)");
}
// flush by default every 10000 steps
// hopefully will not affect performance
// also if receive checkpointing signal
if(step%10000==0||doCheckPoint) {
fflush();
log.flush();
for(const auto & p : actionSet) p->fflush();
}
stopwatch.stop("6 Update");
}
OFile& OFile::open(const std::string&path) {
plumed_assert(!cloned);
eof=false;
err=false;
fp=NULL;
gzfp=NULL;
this->path=path;
this->path=appendSuffix(path,getSuffix());
if(checkRestart()) {
fp=std::fopen(const_cast<char*>(this->path.c_str()),"a");
mode="a";
if(Tools::extension(this->path)=="gz") {
#ifdef __PLUMED_HAS_ZLIB
gzfp=(void*)gzopen(const_cast<char*>(this->path.c_str()),"a9");
#else
plumed_merror("file " + getPath() + ": trying to use a gz file without zlib being linked");
#endif
}
} else {
backupFile( backstring, this->path );
if(comm)comm->Barrier();
fp=std::fopen(const_cast<char*>(this->path.c_str()),"w");
mode="w";
if(Tools::extension(this->path)=="gz") {
#ifdef __PLUMED_HAS_ZLIB
gzfp=(void*)gzopen(const_cast<char*>(this->path.c_str()),"w9");
#else
plumed_merror("file " + getPath() + ": trying to use a gz file without zlib being linked");
#endif
}
}
if(plumed) plumed->insertFile(*this);
return *this;
}
void PlumedMain::update(){
if(!active)return;
stopwatch.start("6 Update");
// update step (for statistics, etc)
updateFlags.push(true);
for(ActionSet::iterator p=actionSet.begin();p!=actionSet.end();++p){
(*p)->beforeUpdate();
if((*p)->isActive() && (*p)->checkUpdate() && updateFlagsTop()) (*p)->update();
}
while(!updateFlags.empty()) updateFlags.pop();
if(!updateFlags.empty()) plumed_merror("non matching changes in the update flags");
// Check that no action has told the calculation to stop
if(stopNow){
if(stopFlag) (*stopFlag)=1;
else plumed_merror("your md code cannot handle plumed stop events - add a call to plumed.comm(stopFlag,stopCondition)");
}
// flush by default every 10000 steps
// hopefully will not affect performance
if(step%10000==0){
fflush();
log.flush();
for(ActionSet::const_iterator p=actionSet.begin();p!=actionSet.end();++p) (*p)->fflush();
}
stopwatch.stop("6 Update");
}
void CoeffsBase::checkCoeffsInfo(const std::string& msg_header, const std::string& coeffs_type_f, const unsigned int ndimensions_f, const size_t ncoeffs_total_f, const std::vector<unsigned int>& indices_shape_f) {
if(coeffs_type_f != getTypeStr()) {
std::string msg = msg_header + " coeffs type " + coeffs_type_f + " from file doesn't match the defined value " + getTypeStr();
plumed_merror(msg);
}
if(ndimensions_f != numberOfDimensions() ) {
std::string s1; Tools::convert(ndimensions_f,s1);
std::string s2; Tools::convert(numberOfDimensions(),s2);
std::string msg = msg_header + " the number of dimensions " + s1 + " in file doesn't match the defined value " + s2;
plumed_merror(msg);
}
if(ncoeffs_total_f != numberOfCoeffs() ) {
std::string s1; Tools::convert(ncoeffs_total_f,s1);
std::string s2; Tools::convert(numberOfCoeffs(),s2);
std::string msg = msg_header + " the number of coeffs " + s1 + " in file doesn't match the defined value " + s2;
plumed_merror(msg);
}
for(unsigned int k=0; k<numberOfDimensions(); k++) {
if(indices_shape_f[k] != shapeOfIndices(k) ) {
std::string s1; Tools::convert(indices_shape_f[k],s1);
std::string s2; Tools::convert(shapeOfIndices(k),s2);
std::string msg = msg_header + " for dimension labeled " + getDimensionLabel(k) + " the shape of indices " + s1 + " in file doesn't match defined value " + s2;
plumed_merror(msg);
}
}
}
void PlumedMain::load(const std::string& ss) {
if(DLLoader::installed()) {
string s=ss;
size_t n=s.find_last_of(".");
string extension="";
string base=s;
if(n!=std::string::npos && n<s.length()-1) extension=s.substr(n+1);
if(n!=std::string::npos && n<s.length()) base=s.substr(0,n);
if(extension=="cpp") {
// full path command, including environment setup
// this will work even if plumed is not in the execution path or if it has been
// installed with a name different from "plumed"
string cmd=config::getEnvCommand()+" \""+config::getPlumedRoot()+"\"/scripts/mklib.sh "+s;
log<<"Executing: "<<cmd;
if(comm.Get_size()>0) log<<" (only on master node)";
log<<"\n";
if(comm.Get_rank()==0) system(cmd.c_str());
comm.Barrier();
base="./"+base;
}
s=base+"."+config::getSoExt();
void *p=dlloader.load(s);
if(!p) {
const std::string error_msg="I cannot load library " + ss + " " + dlloader.error();
log<<"ERROR\n";
log<<error_msg<<"\n";
plumed_merror(error_msg);
}
log<<"Loading shared library "<<s.c_str()<<"\n";
log<<"Here is the new list of available actions\n";
log<<actionRegister();
} else plumed_merror("loading not enabled, please recompile with -D__PLUMED_HAS_DLOPEN");
}
void OFile::backupFile( const std::string& bstring, const std::string& fname ) {
if(fname=="/dev/null") return;
int maxbackup=100;
if(std::getenv("PLUMED_MAXBACKUP")) Tools::convert(std::getenv("PLUMED_MAXBACKUP"),maxbackup);
if(maxbackup>0 && (!comm || comm->Get_rank()==0)) {
FILE* ff=std::fopen(const_cast<char*>(fname.c_str()),"r");
if(ff) {
std::fclose(ff);
std::string backup;
size_t found=fname.find_last_of("/\\");
std::string directory=fname.substr(0,found+1);
std::string file=fname.substr(found+1);
for(int i=0;; i++) {
std::string num;
Tools::convert(i,num);
if(i>maxbackup) plumed_merror("cannot backup file "+file+" maximum number of backup is "+num+"\n");
backup=directory+bstring +"."+num+"."+file;
FILE* fff=std::fopen(backup.c_str(),"r");
if(!fff) break;
else std::fclose(fff);
}
int check=rename(fname.c_str(),backup.c_str());
plumed_massert(check==0,"renaming "+fname+" into "+backup+" failed for reason: "+strerror(errno));
}
}
}
Value* ActionWithValue::copyOutput( const std::string& name ) const {
for(unsigned i=0; i<values.size(); ++i) {
if (values[i]->name==name) return values[i];
}
plumed_merror("there is no pointer with name " + name);
return NULL;
}
unsigned PointWiseMapping::getPropertyIndex( const std::string& name ) const {
for(unsigned i=0;i<property.size();++i){
if( name==property[i] ) return i;
}
plumed_merror("no property with name " + name + " found");
return 0;
}
double HistogramBead::calculateWithCutoff( double x, double& df ) const {
plumed_dbg_assert(init && periodicity!=unset );
double lowB, upperB, f;
lowB = difference( x, lowb ) / width ; upperB = difference( x, highb ) / width;
if( upperB<=-cutoff || lowB>=cutoff ) { df=0; return 0; }
if( type==gaussian ) {
lowB /= sqrt(2.0); upperB /= sqrt(2.0);
df = ( exp( -lowB*lowB ) - exp( -upperB*upperB ) ) / ( sqrt(2*pi)*width );
f = 0.5*( erf( upperB ) - erf( lowB ) );
} else if( type==triangular ) {
df=0;
if( fabs(lowB)<1. ) df = (1 - fabs(lowB)) / width;
if( fabs(upperB)<1. ) df -= (1 - fabs(upperB)) / width;
if (upperB<=-1. || lowB >=1.) {
f=0.;
} else {
double ia, ib;
if( lowB>-1.0 ) { ia=lowB; } else { ia=-1.0; }
if( upperB<1.0 ) { ib=upperB; } else { ib=1.0; }
f = (ib*(2.-fabs(ib))-ia*(2.-fabs(ia)))*0.5;
}
} else {
plumed_merror("function type does not exist");
}
return f;
}
void MolDataClass::getBackboneForResidue( const std::string& type, const unsigned& residuenum, const PDB& mypdb, std::vector<AtomNumber>& atoms ){
std::string residuename=mypdb.getResidueName( residuenum );
plumed_massert( MolDataClass::allowedResidue( type, residuename ), "residue " + residuename + " unrecognized for molecule type " + type );
if( type=="protein" ){
if( residuename=="GLY"){
atoms.resize(5);
atoms[0]=mypdb.getNamedAtomFromResidue("N",residuenum);
atoms[1]=mypdb.getNamedAtomFromResidue("CA",residuenum);
atoms[2]=mypdb.getNamedAtomFromResidue("HA1",residuenum);
atoms[3]=mypdb.getNamedAtomFromResidue("C",residuenum);
atoms[4]=mypdb.getNamedAtomFromResidue("O",residuenum);
} else if( residuename=="ACE"){
atoms.resize(1);
atoms[0]=mypdb.getNamedAtomFromResidue("C",residuenum);
} else if( residuename=="NME"){
atoms.resize(1);
atoms[0]=mypdb.getNamedAtomFromResidue("N",residuenum);
} else {
atoms.resize(5);
atoms[0]=mypdb.getNamedAtomFromResidue("N",residuenum);
atoms[1]=mypdb.getNamedAtomFromResidue("CA",residuenum);
atoms[2]=mypdb.getNamedAtomFromResidue("CB",residuenum);
atoms[3]=mypdb.getNamedAtomFromResidue("C",residuenum);
atoms[4]=mypdb.getNamedAtomFromResidue("O",residuenum);
}
} else {
plumed_merror(type + " is not a valid molecule type");
}
}
void PlumedMain::load(const std::string& ss){
if(DLLoader::installed()){
string s=ss;
size_t n=s.find_last_of(".");
string extension="";
string base=s;
if(n!=std::string::npos && n<s.length()-1) extension=s.substr(n+1);
if(n!=std::string::npos && n<s.length()) base=s.substr(0,n);
if(extension=="cpp"){
string cmd="plumed mklib "+s;
log<<"Executing: "<<cmd;
if(comm.Get_size()>0) log<<" (only on master node)";
log<<"\n";
if(comm.Get_rank()==0) system(cmd.c_str());
comm.Barrier();
base="./"+base;
}
s=base+"."+config::getSoExt();
void *p=dlloader.load(s);
if(!p){
log<<"ERROR\n";
log<<"I cannot load library "<<ss<<"\n";
log<<dlloader.error();
log<<"\n";
this->exit(1);
}
log<<"Loading shared library "<<s.c_str()<<"\n";
log<<"Here is the new list of available actions\n";
log<<actionRegister();
} else plumed_merror("loading not enabled, please recompile with -D__PLUMED_HAS_DLOPEN");
}
std::string SwitchingFunction::description() const {
std::ostringstream ostr;
ostr<<1./invr0<<". Using ";
if(type==rational){
ostr<<"rational";
} else if(type==exponential){
ostr<<"exponential";
} else if(type==gaussian){
ostr<<"gaussian";
} else if(type==smap){
ostr<<"smap";
} else if(type==cubic){
ostr<<"cubic";
} else{
plumed_merror("Unknown switching function type");
}
ostr<<" swiching function with parameters d0="<<d0;
if(type==rational){
ostr<<" nn="<<nn<<" mm="<<mm;
} else if(type==smap){
ostr<<" a="<<a<<" b="<<b;
} else if(type==cubic){
ostr<<" dmax="<<dmax;
}
return ostr.str();
}
void ActionWithGrid::createGrid( const std::string& type, const std::string& inputstr ){
// Start creating the input for the grid
std::string vstring = inputstr;
if( keywords.exists("KERNEL") ){
std::string vconc; parse("CONCENTRATION",vconc);
if( vconc.length()>0 ){
vstring += " TYPE=fibonacci CONCENTRATION=" + vconc;
} else {
std::string kstring; parse("KERNEL",kstring);
if( kstring=="DISCRETE" ) vstring += " KERNEL=" + kstring;
else vstring += " KERNEL=" + kstring + " " + getKeyword("BANDWIDTH");
}
}
vesselbase::VesselOptions da("mygrid","",-1,vstring,this);
Keywords keys; gridtools::AverageOnGrid::registerKeywords( keys );
vesselbase::VesselOptions dar( da, keys );
if( type=="histogram" ){
mygrid = new HistogramOnGrid(dar);
} else if( type=="average" ){
mygrid = new AverageOnGrid(dar);
} else if( type=="grid" ){
mygrid = new GridVessel(dar);
} else {
plumed_merror("no way to create grid of type " + type );
}
}
void LandmarkSelectionBase::checkRead() const {
if(!input.empty()) {
std::string msg="cannot understand the following words from landmark selection input : ";
for(unsigned i=0; i<input.size(); ++i) msg = msg + input[i] + ", ";
plumed_merror(msg);
}
}
void PlumedMain::readInputWords(const std::vector<std::string> & words) {
plumed_assert(initialized);
if(words.empty())return;
else if(words[0]=="ENDPLUMED") return;
else if(words[0]=="_SET_SUFFIX") {
plumed_assert(words.size()==2);
setSuffix(words[1]);
} else {
std::vector<std::string> interpreted(words);
Tools::interpretLabel(interpreted);
Action* action=actionRegister().create(ActionOptions(*this,interpreted));
if(!action) {
log<<"ERROR\n";
log<<"I cannot understand line:";
for(unsigned i=0; i<interpreted.size(); ++i) log<<" "<<interpreted[i];
log<<"\n";
log.flush();
plumed_merror("I cannot understand line " + interpreted[0] + " " + interpreted[1]);
};
action->checkRead();
actionSet.push_back(action);
};
pilots=actionSet.select<ActionPilot*>();
}
AtomNumber PDB::getNamedAtomFromResidue( const std::string& aname, const unsigned& resnum ) const {
for(unsigned i=0;i<size();++i){
if( residue[i]==resnum && atomsymb[i]==aname ) return numbers[i];
}
std::string num; Tools::convert( resnum, num );
plumed_merror("residue " + num + " does not contain an atom named " + aname );
return numbers[0]; // This is to stop compiler errors
}
int ActionWithValue::getComponent( const std::string& name ) const {
plumed_massert( !exists( getLabel() ), "You should not be calling this routine if you are using a value");
std::string thename; thename=getLabel() + "." + name;
for(unsigned i=0; i<values.size(); ++i) {
if (values[i]->name==thename) return i;
}
plumed_merror("there is no component with name " + name);
return -1;
}
size_t OFile::llwrite(const char*ptr,size_t s){
size_t r;
if(linked) return linked->llwrite(ptr,s);
if(! (comm && comm->Get_rank()>0)){
if(!fp) plumed_merror("writing on uninitilized File");
if(gzfp){
#ifdef __PLUMED_HAS_ZLIB
r=gzwrite(gzFile(gzfp),ptr,s);
#else
plumed_merror("trying to use a gz file without zlib being linked");
#endif
} else {
r=fwrite(ptr,1,s,fp);
}
}
if(comm) comm->Bcast(r,0);
return r;
}
void BridgeVessel::completeNumericalDerivatives(){
unsigned nextra = myOutputAction->getNumberOfDerivatives() - getAction()->getNumberOfDerivatives();
Matrix<double> tmpder( myOutputValues->getNumberOfComponents(), nextra );
ActionWithVessel* vval=dynamic_cast<ActionWithVessel*>( myOutputAction );
for(unsigned i=0;i<nextra;++i){
vval->bridgeVariable=i; getAction()->calculate();
for(int j=0;j<myOutputValues->getNumberOfComponents();++j) tmpder(j,i) = myOutputValues->getOutputQuantity(j);
}
vval->bridgeVariable=nextra; getAction()->calculate();
plumed_assert( inum==mynumerical_values.size() ); inum=0; // Reset inum now that we have finished calling calculate
std::vector<double> base( myOutputValues->getNumberOfComponents() );
for(int j=0;j<myOutputValues->getNumberOfComponents();++j) base[j] = myOutputValues->getOutputQuantity(j);
const double delta=sqrt(epsilon);
ActionAtomistic* aa=dynamic_cast<ActionAtomistic*>( getAction() );
unsigned nvals=myOutputValues->getNumberOfComponents();
for(unsigned j=0;j<nvals;++j) ( myOutputValues->copyOutput(j) )->clearDerivatives();
if( aa ){
ActionWithArguments* aarg=dynamic_cast<ActionWithArguments*>( getAction() );
plumed_assert( !aarg ); Tensor box=aa->getBox();
unsigned natoms=aa->getNumberOfAtoms();
for(unsigned j=0;j<nvals;++j){
double ref=( myOutputValues->copyOutput(j) )->get();
if( ( myOutputValues->copyOutput(j) )->getNumberOfDerivatives()>0 ){
for(unsigned i=0;i<3*natoms;++i){
double d=( mynumerical_values[i*nvals+j] - ref)/delta;
( myOutputValues->copyOutput(j) )->addDerivative(i,d);
}
Tensor virial;
for(int i=0;i<3;i++) for(int k=0;k<3;k++){
virial(i,k)=( mynumerical_values[ nvals*(3*natoms + 3*i + k) + j ]-ref)/delta;
}
virial=-matmul(box.transpose(),virial);
for(int i=0;i<3;i++) for(int k=0;k<3;k++) ( myOutputValues->copyOutput(j) )->addDerivative(3*natoms+3*k+i,virial(k,i));
}
}
} else {
plumed_merror("not implemented or tested yet");
// unsigned nder=myOutputAction->getNumberOfDerivatives();
// for(unsigned j=0;j<nvals;++j){
// double ref=( myOutputValues->copyOutput(j) )->get();
// for(unsigned i=0;i<nder;++i){
// double d=( mynumerical_values[i*nvals+j] - ref)/delta;
// ( myOutputValues->copyOutput(j) )->addDerivative(i,d);
// }
// }
// }
}
// Add the derivatives wrt to the local quantities we are working with
for(unsigned j=0;j<nvals;++j){
unsigned k=0;
for(unsigned i=getAction()->getNumberOfDerivatives();i<myOutputAction->getNumberOfDerivatives();++i){
( myOutputValues->copyOutput(j) )->addDerivative( i, (tmpder(j,k)-base[j])/sqrt(epsilon) ); k++;
}
}
}
void Communicator::Set_comm(void*val){
#ifdef __PLUMED_MPI
plumed_massert(initialized(),"you are trying to use an MPI function, but MPI is not initialized");
if(val) Set_comm(*(MPI_Comm*)val);
#else
(void) val;
plumed_merror("you are trying to use an MPI function, but PLUMED has been compiled without MPI support");
#endif
}
double SwitchingFunction::calculate(double distance,double&dfunc)const{
plumed_massert(init,"you are trying to use an unset SwitchingFunction");
if(distance>dmax){
dfunc=0.0;
return 0.0;
}
const double rdist = (distance-d0)*invr0;
double result;
if(rdist<=0.){
result=1.;
dfunc=0.0;
}else{
if(type==smap){
double sx=c*pow( rdist, a );
result=pow( 1.0 + sx, d );
dfunc=-b*sx/rdist*result/(1.0+sx);
} else if(type==rational){
result=do_rational(rdist,dfunc,nn,mm);
}else if(type==exponential){
result=exp(-rdist);
dfunc=-result;
}else if(type==nativeq){
double rdist2 = beta*(distance - lambda * ref);
double exprdist=exp(rdist2);
result=1./(1.+exprdist);
dfunc=-exprdist/(1.+exprdist)/(1.+exprdist);
}else if(type==gaussian){
result=exp(-0.5*rdist*rdist);
dfunc=-rdist*result;
}else if(type==cubic){
double tmp1=rdist-1, tmp2=(1+2*rdist);
result=tmp1*tmp1*tmp2;
dfunc=2*tmp1*tmp2 + 2*tmp1*tmp1;
}else if(type==tanh){
double tmp1=std::tanh(rdist);
result = 1.0 - tmp1;
dfunc=-(1-tmp1*tmp1);
#ifdef __PLUMED_HAS_MATHEVAL
}else if(type==matheval){
result=evaluator_evaluate_x(evaluator,rdist);
dfunc=evaluator_evaluate_x(evaluator_deriv,rdist);
#endif
}else plumed_merror("Unknown switching function type");
// this is for the chain rule:
dfunc*=invr0;
// this is because calculate() sets dfunc to the derivative divided times the distance.
// (I think this is misleading and I would like to modify it - GB)
dfunc/=distance;
}
result=result*stretch+shift;
dfunc*=stretch;
return result;
}
std::vector<AtomNumber> PDB::getAtomsInChain(const std::string& chainid)const {
std::vector<AtomNumber> tmp;
for(unsigned i=0;i<size();++i){
if( chainid=="*" || chain[i]==chainid ) tmp.push_back(numbers[i]);
}
if(tmp.size()==0) {
plumed_merror("Cannot find atoms from chain " + chainid );
}
return tmp;
}
void Communicator::Split(int color,int key,Communicator&pc)const{
#ifdef __PLUMED_MPI
MPI_Comm_split(communicator,color,key,&pc.communicator);
#else
(void) color;
(void) key;
(void) pc;
plumed_merror("you are trying to use an MPI function, but PLUMED has been compiled without MPI support");
#endif
}
void Communicator::Request::wait(Status&s){
#ifdef __PLUMED_MPI
plumed_massert(initialized(),"you are trying to use an MPI function, but MPI is not initialized");
if(&s==&StatusIgnore) MPI_Wait(&r,MPI_STATUS_IGNORE);
else MPI_Wait(&r,&s.s);
#else
(void) s;
plumed_merror("you are trying to use an MPI function, but PLUMED has been compiled without MPI support");
#endif
}
bool MolDataClass::isTerminalGroup( const std::string& type, const std::string& residuename ){
if( type=="protein" ){
if( residuename=="ACE" ) return true;
else if( residuename=="NME" ) return true;
else return false;
} else {
plumed_merror(type + " is not a valid molecule type");
}
return false;
}
int Communicator::Status::Get_count(MPI_Datatype type)const{
int i;
#ifdef __PLUMED_MPI
plumed_massert(initialized(),"you are trying to use an MPI function, but MPI is not initialized");
MPI_Get_count(const_cast<MPI_Status*>(&s),type,&i);
#else
i=0;
plumed_merror("you are trying to use an MPI function, but PLUMED has been compiled without MPI support");
#endif
return i;
}
MDAtomsBase* MDAtomsBase::create(unsigned p){
if(p==sizeof(double)){
return new MDAtomsTyped<double>;
} else if (p==sizeof(float)){
return new MDAtomsTyped<float>;
}
std::string pp;
Tools::convert(p,pp);
plumed_merror("cannot create an MD interface with sizeof(real)=="+ pp);
return NULL;
}
std::vector<AtomNumber> PDB::getAtomsInResidue(const unsigned& resnum,const std::string& chainid)const {
std::vector<AtomNumber> tmp;
for(unsigned i=0;i<size();++i){
if( residue[i]==resnum && ( chainid=="*" || chain[i]==chainid) ) tmp.push_back(numbers[i]);
}
if(tmp.size()==0) {
std::string num; Tools::convert( resnum, num );
plumed_merror("Cannot find residue " + num + " from chain " + chainid );
}
return tmp;
}
std::string FermiSwitchingFunction::description() const {
std::ostringstream ostr;
ostr<<1./invr0_<<". Using ";
if(type==fermi) {
ostr<< "fermi switching function with parameter";
ostr<< " lambda="<<fermi_lambda_;
}
else {
plumed_merror("Unknown switching function type");
}
return ostr.str();
}
