From 09210f271c008d81343f9c321e4019d552f6777d Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Sun, 5 Mar 2017 19:40:58 +0100
Subject: [PATCH] Massive replacement of c++11 loops in core
---
src/core/Action.cpp | 16 ++++-----
src/core/Action.h | 1 -
src/core/ActionAtomistic.cpp | 6 ++--
src/core/ActionRegister.cpp | 7 ++--
src/core/ActionRegister.h | 8 -----
src/core/ActionSet.cpp | 8 ++---
src/core/ActionSet.h | 14 ++++----
src/core/ActionSetup.cpp | 4 +--
src/core/ActionWithVirtualAtom.cpp | 4 +--
src/core/Atoms.cpp | 18 +++++-----
src/core/CLToolRegister.cpp | 7 ++--
src/core/CLToolRegister.h | 4 ---
src/core/GREX.cpp | 2 +-
src/core/PlumedMain.cpp | 55 +++++++++++++++---------------
src/core/PlumedMain.h | 1 -
src/core/Value.cpp | 18 +++++-----
16 files changed, 79 insertions(+), 94 deletions(-)
diff --git a/src/core/Action.cpp b/src/core/Action.cpp
index ff1efdb71..dfccecb17 100644
--- a/src/core/Action.cpp
+++ b/src/core/Action.cpp
@@ -115,8 +115,8 @@ int Action::fclose(FILE*fp){
}
void Action::fflush(){
- for(files_iterator p=files.begin();p!=files.end();++p){
- std::fflush((*p));
+ for(const auto & p : files){
+ std::fflush(p);
}
}
@@ -171,14 +171,14 @@ void Action::activate(){
prepare();
this->lockRequests();
} else return;
- for(Dependencies::iterator p=after.begin();p!=after.end();++p) (*p)->activate();
+ for(const auto & p : after) p->activate();
active=true;
}
void Action::setOption(const std::string &s){
// This overloads the action and activate some options
options.insert(s);
- for(Dependencies::iterator p=after.begin();p!=after.end();++p) (*p)->setOption(s);
+ for(const auto & p : after) p->setOption(s);
}
void Action::clearOptions(){
@@ -240,11 +240,11 @@ void Action::warning( const std::string & msg ){
void Action::calculateFromPDB( const PDB& pdb ){
activate();
- for(Dependencies::iterator p=after.begin();p!=after.end();++p){
- ActionWithValue*av=dynamic_cast<ActionWithValue*>(*p);
+ for(const auto & p : after){
+ ActionWithValue*av=dynamic_cast<ActionWithValue*>(p);
if(av){ av->clearInputForces(); av->clearDerivatives(); }
- (*p)->readAtomsFromPDB( pdb );
- (*p)->calculate();
+ p->readAtomsFromPDB( pdb );
+ p->calculate();
}
readAtomsFromPDB( pdb );
calculate();
diff --git a/src/core/Action.h b/src/core/Action.h
index 360813e90..21e0ea971 100644
--- a/src/core/Action.h
+++ b/src/core/Action.h
@@ -161,7 +161,6 @@ public:
///
std::set<FILE*> files;
- typedef std::set<FILE*>::iterator files_iterator;
public:
/// Standard constructor from ActionOptions
diff --git a/src/core/ActionAtomistic.cpp b/src/core/ActionAtomistic.cpp
index 9f8e900a8..662e4497b 100644
--- a/src/core/ActionAtomistic.cpp
+++ b/src/core/ActionAtomistic.cpp
@@ -188,7 +188,7 @@ void ActionAtomistic::interpretAtomList( std::vector<std::string>& strings, std:
// here we check if the atom name is the name of a group
if(!ok){
if(atoms.groups.count(strings[i])){
- map<string,vector<AtomNumber> >::const_iterator m=atoms.groups.find(strings[i]);
+ const auto m=atoms.groups.find(strings[i]);
t.insert(t.end(),m->second.begin(),m->second.end());
ok=true;
}
@@ -196,8 +196,8 @@ void ActionAtomistic::interpretAtomList( std::vector<std::string>& strings, std:
// here we check if the atom name is the name of an added virtual atom
if(!ok){
const ActionSet&actionSet(plumed.getActionSet());
- for(ActionSet::const_iterator a=actionSet.begin();a!=actionSet.end();++a){
- ActionWithVirtualAtom* c=dynamic_cast<ActionWithVirtualAtom*>(*a);
+ for(const auto & a : actionSet){
+ ActionWithVirtualAtom* c=dynamic_cast<ActionWithVirtualAtom*>(a);
if(c) if(c->getLabel()==strings[i]){
ok=true;
t.push_back(c->getIndex());
diff --git a/src/core/ActionRegister.cpp b/src/core/ActionRegister.cpp
index cac31b0b6..96fb73fb6 100644
--- a/src/core/ActionRegister.cpp
+++ b/src/core/ActionRegister.cpp
@@ -32,7 +32,7 @@ namespace PLMD{
ActionRegister::~ActionRegister(){
if(m.size()>0){
string names="";
- for(mIterator p=m.begin();p!=m.end();++p)names+=p->first+" ";
+ for(const auto & p : m) names+=p.first+" ";
std::cerr<<"WARNING: Directive "+ names +" has not been properly unregistered. This might lead to memory leak!!\n";
}
}
@@ -43,7 +43,7 @@ ActionRegister& actionRegister(){
}
void ActionRegister::remove(creator_pointer f){
- for(mIterator p=m.begin();p!=m.end();++p){
+ for(auto p=m.begin();p!=m.end();++p){
if((*p).second==f){
m.erase(p); break;
}
@@ -113,8 +113,7 @@ bool ActionRegister::printTemplate( const std::string& action, bool include_opti
std::ostream & operator<<(std::ostream &log,const ActionRegister&ar){
vector<string> s;
- for(ActionRegister::const_mIterator it=ar.m.begin();it!=ar.m.end();++it)
- s.push_back((*it).first);
+ for(const auto & it : ar.m) s.push_back(it.first);
sort(s.begin(),s.end());
for(unsigned i=0;i<s.size();i++) log<<" "<<s[i]<<"\n";
if(!ar.disabled.empty()){
diff --git a/src/core/ActionRegister.h b/src/core/ActionRegister.h
index cf2cd35fe..6bf48530a 100644
--- a/src/core/ActionRegister.h
+++ b/src/core/ActionRegister.h
@@ -51,16 +51,8 @@ class ActionRegister{
typedef void(*keywords_pointer)(Keywords&);
/// Map action to a function which creates the related object
std::map<std::string,creator_pointer> m;
-/// Iterator over the map
- typedef std::map<std::string,creator_pointer>::iterator mIterator;
-/// Iterator over the map
- typedef std::map<std::string,creator_pointer>::const_iterator const_mIterator;
/// Map action to a function which documents the related object
std::map<std::string,keywords_pointer> mk;
-/// Iterator over the map
- typedef std::map<std::string,Keywords>::iterator mIteratork;
-/// Iterator over the map
- typedef std::map<std::string,Keywords>::const_iterator const_mIteratork;
/// Set of disabled actions (which were registered more than once)
std::set<std::string> disabled;
public:
diff --git a/src/core/ActionSet.cpp b/src/core/ActionSet.cpp
index 1c01ece37..cfbc63cc6 100644
--- a/src/core/ActionSet.cpp
+++ b/src/core/ActionSet.cpp
@@ -42,16 +42,16 @@ void ActionSet::clearDelete(){
std::string ActionSet::getLabelList() const{
std::string outlist;
- for(const_iterator p=begin();p!=end();++p){
- outlist+=dynamic_cast<Action*>(*p)->getLabel()+" ";
+ for(const auto & p : (*this)){
+ outlist+=dynamic_cast<Action*>(p)->getLabel()+" ";
};
return outlist;
}
std::vector<std::string> ActionSet::getLabelVector() const{
std::vector<std::string> outlist;
- for(const_iterator p=begin();p!=end();++p){
- outlist.push_back(dynamic_cast<Action*>(*p)->getLabel());
+ for(const auto & p : (*this)){
+ outlist.push_back(dynamic_cast<Action*>(p)->getLabel());
};
return outlist;
}
diff --git a/src/core/ActionSet.h b/src/core/ActionSet.h
index d0babf45a..2277f009b 100644
--- a/src/core/ActionSet.h
+++ b/src/core/ActionSet.h
@@ -72,8 +72,8 @@ public:
template <class T>
std::vector<T> ActionSet::select()const{
std::vector<T> ret;
- for(const_iterator p=begin();p!=end();++p){
- T t=dynamic_cast<T>(*p);
+ for(const auto & p : (*this)){
+ T t=dynamic_cast<T>(p);
if(t) ret.push_back(t);
};
return ret;
@@ -81,8 +81,8 @@ std::vector<T> ActionSet::select()const{
template <class T>
T ActionSet::selectWithLabel(const std::string&s)const{
- for(const_iterator p=begin();p!=end();++p){
- T t=dynamic_cast<T>(*p);
+ for(const auto & p : (*this)){
+ T t=dynamic_cast<T>(p);
if(t && dynamic_cast<Action*>(t)->getLabel()==s) return t;
};
return NULL;
@@ -91,9 +91,9 @@ T ActionSet::selectWithLabel(const std::string&s)const{
template <class T>
std::vector<Action*> ActionSet::selectNot()const{
std::vector<Action*> ret;
- for(const_iterator p=begin();p!=end();++p){
- T t=dynamic_cast<T>(*p);
- if(!t) ret.push_back(*p);
+ for(const auto & p : (*this)){
+ T t=dynamic_cast<T>(p);
+ if(!t) ret.push_back(p);
};
return ret;
}
diff --git a/src/core/ActionSetup.cpp b/src/core/ActionSetup.cpp
index d0b7fd0ff..0a310d565 100644
--- a/src/core/ActionSetup.cpp
+++ b/src/core/ActionSetup.cpp
@@ -30,9 +30,9 @@ ActionSetup::ActionSetup(const ActionOptions&ao):
Action(ao)
{
const ActionSet& actionset(plumed.getActionSet());
- for(ActionSet::const_iterator p=actionset.begin();p!=actionset.end();++p){
+ for(const auto & p : actionset){
// check that all the preceeding actions are ActionSetup
- if( !dynamic_cast<ActionSetup*>(*p) ) error("Action " + getLabel() + " is a setup action, and should be only preceeded by other setup actions");
+ if( !dynamic_cast<ActionSetup*>(p) ) error("Action " + getLabel() + " is a setup action, and should be only preceeded by other setup actions");
}
}
diff --git a/src/core/ActionWithVirtualAtom.cpp b/src/core/ActionWithVirtualAtom.cpp
index 04febbf1e..de6d0c6cb 100644
--- a/src/core/ActionWithVirtualAtom.cpp
+++ b/src/core/ActionWithVirtualAtom.cpp
@@ -67,8 +67,8 @@ void ActionWithVirtualAtom::setGradients(){
// this case if the atom is a virtual one
if(atoms.isVirtualAtom(an)){
const ActionWithVirtualAtom* a=atoms.getVirtualAtomsAction(an);
- for(std::map<AtomNumber,Tensor>::const_iterator p=a->gradients.begin();p!=a->gradients.end();++p){
- gradients[(*p).first]+=matmul(derivatives[i],(*p).second);
+ for(const auto & p : a->gradients){
+ gradients[p.first]+=matmul(derivatives[i],p.second);
}
// this case if the atom is a normal one
} else {
diff --git a/src/core/Atoms.cpp b/src/core/Atoms.cpp
index 2c3a5fbdc..834f2e75a 100644
--- a/src/core/Atoms.cpp
+++ b/src/core/Atoms.cpp
@@ -202,15 +202,15 @@ void Atoms::share(const std::set<AtomNumber>& unique){
for(unsigned i=0;i<dd.mpi_request_index.size();i++) dd.mpi_request_index[i].wait();
}
int count=0;
- for(std::set<AtomNumber>::const_iterator p=unique.begin();p!=unique.end();++p){
- if(dd.g2l[p->index()]>=0){
- dd.indexToBeSent[count]=p->index();
- dd.positionsToBeSent[ndata*count+0]=positions[p->index()][0];
- dd.positionsToBeSent[ndata*count+1]=positions[p->index()][1];
- dd.positionsToBeSent[ndata*count+2]=positions[p->index()][2];
+ for(const auto & p : unique){
+ if(dd.g2l[p.index()]>=0){
+ dd.indexToBeSent[count]=p.index();
+ dd.positionsToBeSent[ndata*count+0]=positions[p.index()][0];
+ dd.positionsToBeSent[ndata*count+1]=positions[p.index()][1];
+ dd.positionsToBeSent[ndata*count+2]=positions[p.index()][2];
if(!massAndChargeOK){
- dd.positionsToBeSent[ndata*count+3]=masses[p->index()];
- dd.positionsToBeSent[ndata*count+4]=charges[p->index()];
+ dd.positionsToBeSent[ndata*count+3]=masses[p.index()];
+ dd.positionsToBeSent[ndata*count+4]=charges[p.index()];
}
count++;
}
@@ -321,7 +321,7 @@ void Atoms::add(const ActionAtomistic*a){
}
void Atoms::remove(const ActionAtomistic*a){
- vector<const ActionAtomistic*>::iterator f=find(actions.begin(),actions.end(),a);
+ auto f=find(actions.begin(),actions.end(),a);
plumed_massert(f!=actions.end(),"cannot remove an action registered to atoms");
actions.erase(f);
}
diff --git a/src/core/CLToolRegister.cpp b/src/core/CLToolRegister.cpp
index 5c62170e9..c300d3058 100644
--- a/src/core/CLToolRegister.cpp
+++ b/src/core/CLToolRegister.cpp
@@ -32,7 +32,7 @@ namespace PLMD{
CLToolRegister::~CLToolRegister(){
if(m.size()>0){
string names="";
- for(mIterator p=m.begin();p!=m.end();++p)names+=p->first+" ";
+ for(const auto & p : m) names+=p.first+" ";
std::cerr<<"WARNING: CLTools "+ names +" has not been properly unregistered. This might lead to memory leak!!\n";
}
}
@@ -43,7 +43,7 @@ CLToolRegister& cltoolRegister(){
}
void CLToolRegister::remove(creator_pointer f){
- for(mIterator p=m.begin();p!=m.end();++p){
+ for(auto p=m.begin();p!=m.end();++p){
if((*p).second==f){
m.erase(p); break;
}
@@ -103,8 +103,7 @@ bool CLToolRegister::printManual( const std::string& cltool ){
vector<string> CLToolRegister::list()const{
vector<string> s;
- for(const_mIterator it=m.begin();it!=m.end();++it)
- s.push_back((*it).first);
+ for(const auto & it : m) s.push_back(it.first);
sort(s.begin(),s.end());
return s;
}
diff --git a/src/core/CLToolRegister.h b/src/core/CLToolRegister.h
index b4044ffae..c99be9011 100644
--- a/src/core/CLToolRegister.h
+++ b/src/core/CLToolRegister.h
@@ -46,10 +46,6 @@ class CLToolRegister{
std::map<std::string,creator_pointer> m;
/// Map cltool name to the keywords for this function
std::map<std::string,Keywords> mk;
-/// Iterator over the map
- typedef std::map<std::string,creator_pointer>::iterator mIterator;
-/// Iterator over the map
- typedef std::map<std::string,creator_pointer>::const_iterator const_mIterator;
/// Set of disabled cltools (which were registered more than once)
std::set<std::string> disabled;
public:
diff --git a/src/core/GREX.cpp b/src/core/GREX.cpp
index 001b0108f..b86ac57b8 100644
--- a/src/core/GREX.cpp
+++ b/src/core/GREX.cpp
@@ -74,7 +74,7 @@ void GREX::cmd(const string&key,void*val){
// do nothing
} else {
int iword=-1;
- auto it=GREXWordMap().find(words[0]);
+ const auto it=GREXWordMap().find(words[0]);
if(it!=GREXWordMap().end()) iword=it->second;
switch(iword){
case cmd_initialized:
diff --git a/src/core/PlumedMain.cpp b/src/core/PlumedMain.cpp
index dadd5f31d..ff4e9b79f 100644
--- a/src/core/PlumedMain.cpp
+++ b/src/core/PlumedMain.cpp
@@ -128,7 +128,7 @@ void PlumedMain::cmd(const std::string & word,void*val){
} else {
int iword=-1;
double d;
- auto it=plumedMainWordMap().find(words[0]);
+ const auto it=plumedMainWordMap().find(words[0]);
if(it!=plumedMainWordMap().end()) iword=it->second;
switch(iword) {
case cmd_setBox:
@@ -593,8 +593,8 @@ void PlumedMain::prepareDependencies(){
// which can be dynamically changed).
// First switch off all actions
- for(ActionSet::iterator p=actionSet.begin();p!=actionSet.end();++p){
- (*p)->deactivate();
+ for(const auto & p : actionSet){
+ p->deactivate();
//I think this is already done inside deactivate
//(*p)->clearOptions();
}
@@ -609,9 +609,9 @@ void PlumedMain::prepareDependencies(){
};
// also, if one of them is the total energy, tell to atoms that energy should be collected
- for(ActionSet::iterator p=actionSet.begin();p!=actionSet.end();++p){
- if((*p)->isActive()){
- if((*p)->checkNeedsGradients()) (*p)->setOption("GRADIENTS");
+ for(const auto & p : actionSet){
+ if(p->isActive()){
+ if(p->checkNeedsGradients()) p->setOption("GRADIENTS");
}
}
@@ -654,16 +654,16 @@ void PlumedMain::justCalculate(){
int iaction=0;
// calculate the active actions in order (assuming *backward* dependence)
- for(ActionSet::iterator p=actionSet.begin();p!=actionSet.end();++p){
- if((*p)->isActive()){
+ for(const auto & p : actionSet){
+ if(p->isActive()){
std::string actionNumberLabel;
if(detailedTimers){
Tools::convert(iaction,actionNumberLabel);
- actionNumberLabel="4A "+actionNumberLabel+" "+(*p)->getLabel();
+ actionNumberLabel="4A "+actionNumberLabel+" "+p->getLabel();
stopwatch.start(actionNumberLabel);
}
- ActionWithValue*av=dynamic_cast<ActionWithValue*>(*p);
- ActionAtomistic*aa=dynamic_cast<ActionAtomistic*>(*p);
+ ActionWithValue*av=dynamic_cast<ActionWithValue*>(p);
+ ActionAtomistic*aa=dynamic_cast<ActionAtomistic*>(p);
{
if(av) av->clearInputForces();
if(av) av->clearDerivatives();
@@ -672,13 +672,13 @@ void PlumedMain::justCalculate(){
if(aa) aa->clearOutputForces();
if(aa) if(aa->isActive()) aa->retrieveAtoms();
}
- if((*p)->checkNumericalDerivatives()) (*p)->calculateNumericalDerivatives();
- else (*p)->calculate();
+ if(p->checkNumericalDerivatives()) p->calculateNumericalDerivatives();
+ else p->calculate();
// This retrieves components called bias
if(av) bias+=av->getOutputQuantity("bias");
if(av) work+=av->getOutputQuantity("work");
if(av)av->setGradientsIfNeeded();
- ActionWithVirtualAtom*avv=dynamic_cast<ActionWithVirtualAtom*>(*p);
+ ActionWithVirtualAtom*avv=dynamic_cast<ActionWithVirtualAtom*>(p);
if(avv)avv->setGradientsIfNeeded();
if(detailedTimers) stopwatch.stop(actionNumberLabel);
}
@@ -697,18 +697,19 @@ void PlumedMain::backwardPropagate(){
int iaction=0;
stopwatch.start("5 Applying (backward loop)");
// apply them in reverse order
- for(ActionSet::reverse_iterator p=actionSet.rbegin();p!=actionSet.rend();++p){
- if((*p)->isActive()){
+ for(auto pp=actionSet.rbegin();pp!=actionSet.rend();++pp){
+ const auto & p(*pp);
+ if(p->isActive()){
std::string actionNumberLabel;
if(detailedTimers){
Tools::convert(iaction,actionNumberLabel);
- actionNumberLabel="5A "+actionNumberLabel+" "+(*p)->getLabel();
+ actionNumberLabel="5A "+actionNumberLabel+" "+p->getLabel();
stopwatch.start(actionNumberLabel);
}
- (*p)->apply();
- ActionAtomistic*a=dynamic_cast<ActionAtomistic*>(*p);
+ p->apply();
+ ActionAtomistic*a=dynamic_cast<ActionAtomistic*>(p);
// still ActionAtomistic has a special treatment, since they may need to add forces on atoms
if(a) a->applyForces();
@@ -730,9 +731,9 @@ void PlumedMain::update(){
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();
+ 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");
@@ -748,7 +749,7 @@ void PlumedMain::update(){
if(step%10000==0||doCheckPoint){
fflush();
log.flush();
- for(ActionSet::const_iterator p=actionSet.begin();p!=actionSet.end();++p) (*p)->fflush();
+ for(const auto & p : actionSet) p->fflush();
}
stopwatch.stop("6 Update");
}
@@ -815,8 +816,8 @@ std::string PlumedMain::cite(const std::string&item){
}
void PlumedMain::fflush(){
- for(files_iterator p=files.begin();p!=files.end();++p){
- (*p)->flush();
+ for(const auto & p : files){
+ p->flush();
}
}
@@ -833,8 +834,8 @@ void PlumedMain::stop(){
}
void PlumedMain::runJobsAtEndOfCalculation(){
- for(ActionSet::iterator p=actionSet.begin();p!=actionSet.end();++p){
- (*p)->runFinalJobs();
+ for(const auto & p : actionSet){
+ p->runFinalJobs();
}
}
diff --git a/src/core/PlumedMain.h b/src/core/PlumedMain.h
index 234296f84..ced8d15c9 100644
--- a/src/core/PlumedMain.h
+++ b/src/core/PlumedMain.h
@@ -137,7 +137,6 @@ private:
bool doCheckPoint;
std::set<FileBase*> files;
- typedef std::set<FileBase*>::iterator files_iterator;
/// Stuff to make plumed stop the MD code cleanly
int* stopFlag;
diff --git a/src/core/Value.cpp b/src/core/Value.cpp
index db58db328..e344efb1c 100644
--- a/src/core/Value.cpp
+++ b/src/core/Value.cpp
@@ -119,9 +119,9 @@ void Value::setGradients(){
AtomNumber an=aa->getAbsoluteIndex(j);
if(atoms.isVirtualAtom(an)){
const ActionWithVirtualAtom* a=atoms.getVirtualAtomsAction(an);
- for(std::map<AtomNumber,Tensor>::const_iterator p=a->getGradients().begin();p!=a->getGradients().end();++p){
+ for(const auto & p : a->getGradients()){
// controllare l'ordine del matmul:
- gradients[(*p).first]+=matmul(Vector(derivatives[3*j],derivatives[3*j+1],derivatives[3*j+2]),(*p).second);
+ gradients[p.first]+=matmul(Vector(derivatives[3*j],derivatives[3*j+1],derivatives[3*j+2]),p.second);
}
} else {
for(unsigned i=0;i<3;i++) gradients[an][i]+=derivatives[3*j+i];
@@ -130,9 +130,9 @@ void Value::setGradients(){
} else if(aw){
std::vector<Value*> values=aw->getArguments();
for(unsigned j=0;j<derivatives.size();j++){
- for(std::map<AtomNumber,Vector>::const_iterator p=values[j]->gradients.begin();p!=values[j]->gradients.end();++p){
- AtomNumber iatom=(*p).first;
- gradients[iatom]+=(*p).second*derivatives[j];
+ for(const auto & p : values[j]->gradients){
+ AtomNumber iatom=p.first;
+ gradients[iatom]+=p.second*derivatives[j];
}
}
} else plumed_error();
@@ -142,11 +142,11 @@ double Value::projection(const Value& v1,const Value&v2){
double proj=0.0;
const std::map<AtomNumber,Vector> & grad1(v1.gradients);
const std::map<AtomNumber,Vector> & grad2(v2.gradients);
- for(std::map<AtomNumber,Vector>::const_iterator p1=grad1.begin();p1!=grad1.end();++p1){
- AtomNumber a=(*p1).first;
- std::map<AtomNumber,Vector>::const_iterator p2=grad2.find(a);
+ for(const auto & p1 : grad1){
+ AtomNumber a=p1.first;
+ const auto p2=grad2.find(a);
if(p2!=grad2.end()){
- proj+=dotProduct((*p1).second,(*p2).second);
+ proj+=dotProduct(p1.second,(*p2).second);
}
}
return proj;
--
GitLab