--- branches/development/src/nonbonded/Electrostatic.cpp 2012/05/15 13:04:08 1709 +++ branches/development/src/nonbonded/Electrostatic.cpp 2012/05/18 21:44:02 1710 @@ -47,7 +47,8 @@ #include "nonbonded/Electrostatic.hpp" #include "utils/simError.h" #include "types/NonBondedInteractionType.hpp" -#include "types/DirectionalAtomType.hpp" +#include "types/FixedChargeAdapter.hpp" +#include "types/MultipoleAdapter.hpp" #include "io/Globals.hpp" namespace OpenMD { @@ -280,132 +281,42 @@ namespace OpenMD { electrostaticAtomData.is_SplitDipole = false; electrostaticAtomData.is_Quadrupole = false; - if (atomType->isCharge()) { - GenericData* data = atomType->getPropertyByName("Charge"); + FixedChargeAdapter fca = FixedChargeAdapter(atomType); - if (data == NULL) { - sprintf( painCave.errMsg, "Electrostatic::addType could not find " - "Charge\n" - "\tparameters for atomType %s.\n", - atomType->getName().c_str()); - painCave.severity = OPENMD_ERROR; - painCave.isFatal = 1; - simError(); - } - - DoubleGenericData* doubleData = dynamic_cast(data); - if (doubleData == NULL) { - sprintf( painCave.errMsg, - "Electrostatic::addType could not convert GenericData to " - "Charge for\n" - "\tatom type %s\n", atomType->getName().c_str()); - painCave.severity = OPENMD_ERROR; - painCave.isFatal = 1; - simError(); - } + if (fca.isFixedCharge()) { electrostaticAtomData.is_Charge = true; - electrostaticAtomData.charge = doubleData->getData(); + electrostaticAtomData.charge = fca.getCharge(); } - if (atomType->isDirectional()) { - DirectionalAtomType* daType = dynamic_cast(atomType); - - if (daType->isDipole()) { - GenericData* data = daType->getPropertyByName("Dipole"); - - if (data == NULL) { - sprintf( painCave.errMsg, - "Electrostatic::addType could not find Dipole\n" - "\tparameters for atomType %s.\n", - daType->getName().c_str()); - painCave.severity = OPENMD_ERROR; - painCave.isFatal = 1; - simError(); - } - - DoubleGenericData* doubleData = dynamic_cast(data); - if (doubleData == NULL) { - sprintf( painCave.errMsg, - "Electrostatic::addType could not convert GenericData to " - "Dipole Moment\n" - "\tfor atom type %s\n", daType->getName().c_str()); - painCave.severity = OPENMD_ERROR; - painCave.isFatal = 1; - simError(); - } + MultipoleAdapter ma = MultipoleAdapter(atomType); + if (ma.isMultipole()) { + if (ma.isDipole()) { electrostaticAtomData.is_Dipole = true; - electrostaticAtomData.dipole_moment = doubleData->getData(); + electrostaticAtomData.dipole_moment = ma.getDipoleMoment(); } - - if (daType->isSplitDipole()) { - GenericData* data = daType->getPropertyByName("SplitDipoleDistance"); - - if (data == NULL) { - sprintf(painCave.errMsg, - "Electrostatic::addType could not find SplitDipoleDistance\n" - "\tparameter for atomType %s.\n", - daType->getName().c_str()); - painCave.severity = OPENMD_ERROR; - painCave.isFatal = 1; - simError(); - } - - DoubleGenericData* doubleData = dynamic_cast(data); - if (doubleData == NULL) { - sprintf( painCave.errMsg, - "Electrostatic::addType could not convert GenericData to " - "SplitDipoleDistance for\n" - "\tatom type %s\n", daType->getName().c_str()); - painCave.severity = OPENMD_ERROR; - painCave.isFatal = 1; - simError(); - } + if (ma.isSplitDipole()) { electrostaticAtomData.is_SplitDipole = true; - electrostaticAtomData.split_dipole_distance = doubleData->getData(); + electrostaticAtomData.split_dipole_distance = ma.getSplitDipoleDistance(); } - - if (daType->isQuadrupole()) { - GenericData* data = daType->getPropertyByName("QuadrupoleMoments"); - - if (data == NULL) { - sprintf( painCave.errMsg, - "Electrostatic::addType could not find QuadrupoleMoments\n" - "\tparameter for atomType %s.\n", - daType->getName().c_str()); - painCave.severity = OPENMD_ERROR; - painCave.isFatal = 1; - simError(); - } - + if (ma.isQuadrupole()) { // Quadrupoles in OpenMD are set as the diagonal elements // of the diagonalized traceless quadrupole moment tensor. // The column vectors of the unitary matrix that diagonalizes // the quadrupole moment tensor become the eFrame (or the // electrostatic version of the body-fixed frame. - - Vector3dGenericData* v3dData = dynamic_cast(data); - if (v3dData == NULL) { - sprintf( painCave.errMsg, - "Electrostatic::addType could not convert GenericData to " - "Quadrupole Moments for\n" - "\tatom type %s\n", daType->getName().c_str()); - painCave.severity = OPENMD_ERROR; - painCave.isFatal = 1; - simError(); - } electrostaticAtomData.is_Quadrupole = true; - electrostaticAtomData.quadrupole_moments = v3dData->getData(); + electrostaticAtomData.quadrupole_moments = ma.getQuadrupoleMoments(); } } - AtomTypeProperties atp = atomType->getATP(); pair::iterator,bool> ret; - ret = ElectrostaticList.insert( pair(atp.ident, atomType) ); + ret = ElectrostaticList.insert( pair(atomType->getIdent(), + atomType) ); if (ret.second == false) { sprintf( painCave.errMsg, "Electrostatic already had a previous entry with ident %d\n", - atp.ident); + atomType->getIdent() ); painCave.severity = OPENMD_INFO; painCave.isFatal = 0; simError();