/*
* Constructor.
*/
McChemicalPotential::McChemicalPotential(McSystem& system)
: SystemDiagnostic<McSystem>(system),
systemPtr_(&system),
simulationPtr_(&system.simulation()),
boundaryPtr_(&system.boundary()),
energyEnsemblePtr_(&system.energyEnsemble()),
randomPtr_(&system.simulation().random()),
outputFile_(),
accumulator_(),
nTrial_(-1),
nMoleculeTrial_(-1),
nSamplePerBlock_(1),
isInitialized_(false)
{}
/*
* Constructor
*/
EndSwapMove::EndSwapMove(McSystem& system) :
SystemMove(system),
speciesId_(-1)
{
/* Preconditions:
* For now, Usage with angles and dihedrals is prohibited. This
* move would work fine with homogeneous angles and dihedrals,
* and could be modified to work with heterogeneous potentials,
* but the required checks or modifications are not implemented.
*/
#ifdef INTER_ANGLE
if (system.hasAnglePotential()) {
UTIL_THROW("CfbEndBase unusable with heterogeneous dihedrals");
}
#endif
#ifdef INTER_DIHEDRAL
if (system.hasDihedralPotential()) {
UTIL_THROW("CfbEndBase unusable with heterogeneous dihedrals");
}
#endif
setClassName("EndSwapMove");
}
/*
* Constructor.
*/
CfbRebridgeBase::CfbRebridgeBase(McSystem& system) :
CfbEndBase(system),
length21_(1.0),
length10_(1.0),
kappa10_(0.0)
{
// Preconditions
#ifdef MCMD_NOMASKBONDED
UTIL_THROW("CfbRebridgeBase is unusable ifdef MCMD_NOMASKBONDED");
#endif
#ifdef INTER_DIHEDRAL
if (system.hasDihedralPotential()) {
UTIL_THROW("CfbRebrigeBase is unusable with dihedrals");
}
#endif
}