void Context::validate() const {
auto periodic = std::accumulate(periodicBoundaryConditions().begin(),
periodicBoundaryConditions().end(), true, std::logical_and<>());
if(!periodic) {
// check if there are box potentials for each particle type and that these box potentials are valid
for(const auto &entry : particle_types().typeMapping()) {
auto ptype = entry.second;
auto potIt = potentials().potentialsOrder1().find(ptype);
bool valid = true;
if(potIt != potentials().potentialsOrder1().end()) {
bool gotValidBoxPotential = false;
for(const auto potPtr : potIt->second) {
if(potPtr->type() == potentials::getPotentialName<potentials::Box>()) {
gotValidBoxPotential |= boxPotentialValid(*this, dynamic_cast<potentials::Box*>(potPtr));
}
}
valid &= gotValidBoxPotential;
} else {
valid = false;
}
if(!valid) {
throw std::logic_error(fmt::format("For particle type {} there was no valid box potential in direction "
"of the non-periodic boundaries configured.", entry.first));
}
}
}
}
const scalar Context::calculateMaxCutoff() const {
scalar max_cutoff{0};
for (const auto &entry : potentials().potentialsOrder2()) {
for (const auto &potential : entry.second) {
max_cutoff = std::max(max_cutoff, potential->getCutoffRadius());
}
}
for (const auto &entry : reactions().order2()) {
for (const auto &reaction : entry.second) {
max_cutoff = std::max(max_cutoff, reaction->eductDistance());
}
}
for (const auto &entry : _topologyRegistry.spatialReactionRegistry()) {
for (const auto &reaction : entry.second) {
max_cutoff = std::max(max_cutoff, reaction.radius());
}
}
return max_cutoff;
}
void ElectrostaticSystem::setPotentialK(long k, double potential) {
if(k>kMax || k<0) throw std::out_of_range("Error: Trying to set element out of range!");
int* ij = k2ij(k);
potentials(ij[0]-iMin, ij[1]-jMin) = potential;
}
void ElectrostaticSystem::setPotentialIJ(int i, int j, double potential) {
if(i>iMax || i<iMin || j>jMax || j<jMin) throw std::out_of_range(
"Error: Trying to set element out of range!");
potentials(i-iMin, j-jMin) = potential;
}
double ElectrostaticSystem::getPotentialK(long k) const {
if(k>kMax || k<0) throw std::out_of_range("Error: Trying to get element out of range!");
int* ij = k2ij(k);
return potentials(ij[0]-iMin, ij[1]-jMin);
}
double ElectrostaticSystem::getPotentialIJ(int i, int j) const {
if(i>iMax || i<iMin || j>jMax || j<jMin) throw std::out_of_range(
"Error: Trying to get element out of range!");
return potentials(i-iMin, j-jMin);
}
