/*!\fn int DistanceTable::add(const ParticleSet& s,const ParticleSet& t, const char* aname)
*\param s source particle set
*\param s target particle set
*\param aname of a new DistanceTableData
*\return index of the distance table with the name
*\brief Adding AsymmetricDTD to the list, e.g., el-nuclei distance table
*/
int
DistanceTable::add(const ParticleSet& s, const ParticleSet& t,
const char* aname) {
string newname;
if(aname) {
newname = aname;
} else {
newname = s.getName();
newname.append(t.getName());
}
LOGMSG("Creating a distance table with " << newname)
map<string,int>::iterator it = TableMap.find(newname);
///the named pair does not exist, add a new asymmetric metrics
if(it == TableMap.end()) {
int n = TableList.size();
TableList.push_back(new AsymmetricDTD<NoBConds<double,3> > (s,t));
TableMap[newname] = n;
VisitorID.push_back(t.tag());
return n;
} else {
return (*it).second;
}
}
ParticleSet::ParticleSet(const ParticleSet& p)
: UseBoundBox(p.UseBoundBox), UseSphereUpdate(p.UseSphereUpdate),IsGrouped(p.IsGrouped)
, ThreadID(0), mySpecies(p.getSpeciesSet()),SK(0), ParentTag(p.tag())
{
initBase();
initParticleSet();
assign(p); //obly the base is copied, assumes that other properties are not assignable
//need explicit copy:
Mass=p.Mass;
Z=p.Z;
ostringstream o;
o<<p.getName()<<ObjectTag;
this->setName(o.str());
app_log() << " Copying a particle set " << p.getName() << " to " << this->getName() << " groups=" << groups() << endl;
PropertyList.Names=p.PropertyList.Names;
PropertyList.Values=p.PropertyList.Values;
PropertyHistory=p.PropertyHistory;
Collectables=p.Collectables;
//construct the distance tables with the same order
//first is always for this-this paier
for (int i=1; i<p.DistTables.size(); ++i)
addTable(p.DistTables[i]->origin());
if(p.SK)
{
R.InUnit=p.R.InUnit;
createSK();
SK->DoUpdate=p.SK->DoUpdate;
}
if (p.Sphere.size())
resizeSphere(p.Sphere.size());
add_p_timer(myTimers);
myTwist=p.myTwist;
}
StressPBCAA::StressPBCAA(ParticleSet& ref, bool active) :
AA(0), myGrid(0), rVs(0), FirstTime(true), myConst(0.0), ForceBase(ref,ref), Ps(ref), is_active(active)
{
ReportEngine PRE("StressPBCAA","StressPBCAA");
//save source tag
SourceID=ref.tag();
//create a distance table: just to get the table name
DistanceTableData *d_aa = DistanceTable::add(ref);
PtclRefName=d_aa->Name;
initBreakup(ref);
prefix="S_"+PtclRefName;
app_log() << " Maximum K shell " << AA->MaxKshell << endl;
app_log() << " Number of k vectors " << AA->Fk.size() << endl;
if(!is_active)
{
d_aa->evaluate(ref);
update_source(ref);
app_log()<<"Evaluating Stress SymTensor::Long Range\n";
sLR=evalLR(ref);
app_log()<<"Short Range...\n";
sSR=evalSR(ref);
stress=sLR+sSR+myConst;
//RealType eL(0.0), eS(0.0);
//if (computeForces)
//{
// forces = 0.0;
// eS=evalSRwithForces(ref);
// // 1.3978248322
// eL=evalLRwithForces(ref);
// // 2.130267378
//}
//else
//{
// eL=evalLR(ref);
// eS=evalSR(ref);
//}
//NewValue=Value = eL+eS+myConst;
//app_log() << " Fixed Coulomb potential for " << ref.getName();
//app_log() << "\n e-e Madelung Const. =" << MC0
// << "\n Vtot =" << Value << endl;
}
app_log() << " Stress SymTensor components for " << ref.getName();
app_log() << "\n e-e Madelung Const. =\n" << MC0
<< "\n Stot =\n" << stress
<< "\n S_SR =\n" << sSR
<< "\n S_LR =\n" << sLR
<< "\n S_Const =\n" << myConst<<endl;
}
///** add a distance table to DistTables list
// * @param d_table pointer to a DistanceTableData to be added
// *
// * DistTables is a list of DistanceTables which are updated by MC moves.
// */
//void ParticleSet::addTable(DistanceTableData* d_table) {
// int oid=d_table->origin().tag();
// int i=0;
// int dsize=DistTables.size();
// while(i<dsize) {
// if(oid == DistTables[i]->origin().tag()) //table already exists
// return;
// ++i;
// }
// DistTables.push_back(d_table);
//}
int ParticleSet::addTable(const ParticleSet& psrc)
{
if (DistTables.empty())
{
DistTables.reserve(4);
DistTables.push_back(createDistanceTable(*this));
//add this-this pair
myDistTableMap.clear();
myDistTableMap[ObjectTag]=0;
app_log() << " ... ParticleSet::addTable Create Table #0 " << DistTables[0]->Name << endl;
DistTables[0]->ID=0;
if (psrc.tag() == ObjectTag)
return 0;
}
if (psrc.tag() == ObjectTag)
{
app_log() << " ... ParticleSet::addTable Reuse Table #" << 0 << " " << DistTables[0]->Name <<endl;
return 0;
}
int tsize=DistTables.size(),tid;
map<int,int>::iterator tit(myDistTableMap.find(psrc.tag()));
if (tit == myDistTableMap.end())
{
tid=DistTables.size();
DistTables.push_back(createDistanceTable(psrc,*this));
myDistTableMap[psrc.tag()]=tid;
DistTables[tid]->ID=tid;
app_log() << " ... ParticleSet::addTable Create Table #" << tid << " " << DistTables[tid]->Name <<endl;
}
else
{
tid = (*tit).second;
app_log() << " ... ParticleSet::addTable Reuse Table #" << tid << " " << DistTables[tid]->Name << endl;
}
app_log().flush();
return tid;
}
void DistanceTable::update(ParticleSet& t) {
for(int i=0; i< TableList.size(); i++)
if(t.tag() == VisitorID[i]) TableList[i]->evaluate(t);
}
