void FPairTensor::setup()
{
FPairArbitraryWF::setup();
ColourPair *m_cp = M_MANAGER->cp(M_MANAGER->getColour(m_species.first), M_MANAGER->getColour(m_species.second));
m_pairFactor.setReturnType(Variant::TENSOR);
// m_pairFactor.setColourPair(m_cp);
m_1stparticleFactor.setReturnType(Variant::TENSOR);
m_2ndparticleFactor.setReturnType(Variant::TENSOR);
/* if (m_pairFactor.isNull()) {
throw gError("FPairTensor::setup", "Please specify a function for 'pairFactor'.");
}*/
DataFormat::attribute_t firstAttr =
Particle::s_tag_format[m_cp->firstColour()].attrByName(m_tensor_name);
DataFormat::attribute_t secondAttr =
Particle::s_tag_format[m_cp->secondColour()].attrByName(m_tensor_name);
if(firstAttr.datatype != DataFormat::TENSOR)
throw gError("FPairScalar::setup", "the symbol " + m_tensor_name +
" is registerd as a non-tensor for species " +
m_cp->manager()->species(m_cp->firstColour()));
if(secondAttr.datatype != DataFormat::TENSOR)
throw gError("FPairScalar::setup", "the symbol " + m_tensor_name +
" is registerd as a non-tensor for species " +
m_cp->manager()->species(m_cp->secondColour()));
// FIXME: This is general for each FPairArbitrary except for FPairVels. That's why it's still here => refine hierarchy or remove FPairVels
for(size_t i = 0; i < FORCE_HIST_SIZE; ++i)
{
m_force_offset[i].first =
Particle::s_tag_format[m_cp->firstColour()].attrByName(string("force_"
+ m_tensor_name + "_" + ObjToString(i))).offset;
m_force_offset[i].second =
Particle::s_tag_format[m_cp->secondColour()].attrByName(string("force_"
+ m_tensor_name + "_" + ObjToString(i))).offset;
}
// Setting the colours this force works on
size_t col1 = M_MANAGER->getColour(m_species.first);
size_t col2 = M_MANAGER->getColour(m_species.second);
ColourPair *cp = M_MANAGER->cp(col1, col2);
if ((col1 == cp->secondColour()) && (col2 == cp->firstColour())) {
size_t dummy = col1;
col1 = col2;
col2 = dummy;
}
else if ((col1 == cp->firstColour()) && (col2 == cp->secondColour())) {
// MSG_DEBUG("FPairVels::setup", "Force colours same order as ColourPair's colours");
}
else {
throw gError("FPairTensor::setup", "No ColourPair for these colours. Contact the programmer.");
}
}
void FPairVels::setForceSlots(Integrator* intr, int thread_no) {
size_t col1 = M_MANAGER->getColour(m_species.first);
size_t col2 = M_MANAGER->getColour(m_species.second);
string dof = "vel_pos";
ColourPair *cp = M_MANAGER->cp(col1, col2);
if (col1 == intr->colour()) {
if (dof == intr->dofIntegr()) {
if (col1 == cp->firstColour()) {
intr->merge() = true;
m_offsetToVec[thread_no].first = intr->offsetToVec()[thread_no];
m_posInVec.first = intr->posInVec();
}
else if (col1 == cp->secondColour()) {
intr->merge() = true;
m_offsetToVec[thread_no].second = intr->offsetToVec()[thread_no];
m_posInVec.second = intr->posInVec();
}
else {
throw gError("FPairVels::setForceSlots", "No match for this Force's colours for the ColourPair. Contact the programmer.");
}
}
}
if (col2 == intr->colour()) {
if (dof == intr->dofIntegr()) {
if (col2 == cp->secondColour()) {
intr->merge() = true;
m_offsetToVec[thread_no].second = intr->offsetToVec()[thread_no];
m_posInVec.second = intr->posInVec();
}
else if (col2 == cp->firstColour()) {
intr->merge() = true;
m_offsetToVec[thread_no].first = intr->offsetToVec()[thread_no];
m_posInVec.first = intr->posInVec();
}
else {
throw gError("FPairVels::setForceSlots", "No match for this Force's colours for the ColourPair. Contact the programmer.");
}
}
}
}
void FPairVels::setup()
{
FPairArbitrary::setup();
m_pairFactor.setReturnType(Variant::VECTOR);
m_1stparticleFactor.setReturnType(Variant::VECTOR);
m_2ndparticleFactor.setReturnType(Variant::VECTOR);
// Setting the colours this force works on
size_t col1 = M_MANAGER->getColour(m_species.first);
size_t col2 = M_MANAGER->getColour(m_species.second);
ColourPair *cp = M_MANAGER->cp(col1, col2);
if ((col1 == cp->secondColour()) && (col2 == cp->firstColour())) {
size_t dummy = col1;
col1 = col2;
col2 = dummy;
}
else if ((col1 == cp->firstColour()) && (col2 == cp->secondColour())) {
// MSG_DEBUG("FPairVels::setup", "Force colours same order as ColourPair's colours");
}
else {
throw gError("FPairVels::setup", "No ColourPair for these colours. Contact the programmer.");
}
if(m_cutoff <= 0)
throw gError("FPairVels::setup", "Please define a cutoff >0");
cp->setCutoff(m_cutoff);
}
void BondedPairParticleCalc::setup()
{
if(m_symmetry != -1 && m_symmetry != 1)
throw gError("BondedPairParticleCalc::setup", "For module " + name() + ": Define attribute 'symmetry'! It may only be \"-1\" (antisymmetry) or \"1\" (symmetry). Currently it is " + ObjToString(m_symmetry) + "!");
if(m_listName == "undefined")
throw gError("BondedPairParticleCalc::setup", "Attribute 'listName' is undefined!");
if(m_phaseUser != 0 && m_phaseUser != 1 && m_phaseUser != 2)
throw gError("BondedPairParticleCalc::setup", ": Attribute 'stage' is " + ObjToString(m_phaseUser) + ", which is none of the allowed values \"0\", \"1\", \"2\".");
if(m_species.first == "undefined")
throw gError("BondedPairParticleCalc::setup", "For module " + name() + ": Attribute 'species1' has value \"undefined\".");
if(m_species.second == "undefined")
throw gError("BondedPairParticleCalc::setup", "For module " + name() + ": Attribute 'species2' has value \"undefined\".");
ColourPair* cp = M_MANAGER->cp(M_MANAGER->getColour(m_species.first), M_MANAGER->getColour(m_species.second)/*m_species*/);
// next lines are just necessary for non-bonded pairs, so not here!
// cp->setNeedPairs(true);
// cp->setCutoff(m_cutoff);
if(m_overwrite)
{
try
{
m_slots.first = Particle::s_tag_format[cp->firstColour()].indexOf(m_symbolName, m_datatype);
m_slots.first = Particle::s_tag_format[cp->firstColour()].offsetByIndex(m_slots.first);
}
catch(gError& err)
{
throw gError("BondedPairParticleCalc::setup", ": search for symbol for species '" + M_MANAGER->species(cp->firstColour()) + " failed, but need one because 'overwrite = \"yes\"'. The message was " + err.message());
}
try
{
m_slots.second = Particle::s_tag_format[cp->secondColour()].indexOf(m_symbolName, m_datatype);
m_slots.second = Particle::s_tag_format[cp->secondColour()].offsetByIndex(m_slots.second);
}
catch(gError& err)
{
throw gError("BondedPairParticleCalc::setup", ": search for symbol for species '" + M_MANAGER->species(cp->secondColour()) + " failed, but need one because 'overwrite = \"yes\"'. The message was " + err.message());
}
}
else // m_overwrite = false
{
if(Particle::s_tag_format[cp->firstColour()].attrExists(m_symbolName))
throw gError("BondedPairParticleCalc::setup", ": Symbol " + m_symbolName + " is already existing for species '" + M_MANAGER->species(cp->firstColour()) + "'. Second definition is not allowed for overwrite = \"no\"");
if(Particle::s_tag_format[cp->secondColour()].attrExists(m_symbolName))
throw gError("BondedPairParticleCalc::setup", ": Symbol " + m_symbolName + " is already existing for species '" + M_MANAGER->species(cp->secondColour()) + "'. Second definition is not allowed for overwrite = \"no\"");
// see CONVENTION5 for rule about persistencies
m_slots.first = Particle::s_tag_format[cp->firstColour()].addAttribute(m_symbolName, m_datatype, /*persist.first*/false, m_symbolName).offset;
if(cp->firstColour() != cp->secondColour())
{
// see CONVENTION5 for rule about persistencies
m_slots.second = Particle::s_tag_format[cp->secondColour()].addAttribute(m_symbolName, m_datatype, /*persist.second*/false, m_symbolName).offset;
}
else m_slots.second = m_slots.first;
} // end of else-case where m_overwrite = false
MSG_DEBUG("BondedPairParticleCalc::setup", ": registering " << this->name() << ".");
if(m_phaseUser == 0)
cp->registerBondedCalc_0(this);
else if(m_phaseUser == 1)
cp->registerBondedCalc(this);
else // so it is 2
{
ValCalculator* vc = copyMySelf() /*new BondedPairParticleCalc(*this)*/;
copyMembersTo(vc);
MSG_DEBUG("BondedPairParticleCalc::setup", ": registering copy of " << this->name() << ", CP = (" << cp->firstColour() << ", " << cp->secondColour() << ")");
cp->registerBondedCalc(vc);
cp->registerBondedCalc_0(this);
}
}