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#include "io/ElectrostaticAtomTypesSectionParser.hpp" |
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#include "types/AtomType.hpp" |
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#include "types/DirectionalAtomType.hpp" |
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#include "UseTheForce/ForceField.hpp" |
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namespace oopse { |
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ElectrostaticAtomTypesSectionParser::ElectrostaticAtomTypesSectionParser() { |
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//in AtomTypeSection, a line at least contains 2 tokens |
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//atomTypeName and biggest rank |
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//for the time being, we only support up to quadrupole |
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< |
//name 0 charge |
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//name 1 charge dipole_moment |
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//name 2 chargre dipole_moment Qxx Qyy Qzz |
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// "name" must match the name in the AtomTypes section |
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// charge is given in units of electrons (1.61 x 10^-19 C) |
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// Directionality for dipoles and quadrupoles must be given because the body-fixed |
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// reference frame for directional atoms is determined by the *mass* distribution and |
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// not by the charge distribution. |
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// Dipoles are given in units of Debye |
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// Quadrupoles are given in units of |
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// name 0 charge |
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// name 1 charge |u| [theta phi psi] |
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// name 2 charge |u| Qxx Qyy Qzz [theta phi psi] |
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if (nTokens < 2) { |
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std::cerr << "ElectrostaticAtomTypesSectionParser Error: Not enought Tokens at line " << lineNo << std::endl; |
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if (nTokens < requiredTokens(biggestRank)) { |
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} |
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– |
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AtomType* atomType = ff ->getAtomType(atomTypeName); |
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AtomType* atomType = ff.getAtomType(atomTypeName); |
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if (atomType != NULL) { |
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//parse charge |
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double charge = tokenizer.nextTokenAsDouble(); |
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atomType.addProperty(new DoubleGenericData("Charge", charge)); |
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atomType->addProperty(new DoubleGenericData("Charge", charge)); |
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atomType->setCharge(); |
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//parse dipole |
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DirectionalAtomType* dAtomType = dynamic_cast<DirectionalAtomType*>(atomType); |
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if (dAtomType != NULL) { |
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< |
double dipole = tokenizer.nextToken(); |
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double dipole = tokenizer.nextTokenAsDouble(); |
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dAtomType->addProperty(new DoubleGenericData("Dipole", dipole)); |
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dAtomType->setDipole(); |
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} else { |
