45#include "types/FluctuatingChargeAdapter.hpp"
52#include "nonbonded/SlaterIntegrals.hpp"
53#include "utils/simError.h"
57 bool FluctuatingChargeAdapter::isFluctuatingCharge() {
62 FluctuatingChargeAdapter::getFluctuatingChargeParam() {
63 if (!isFluctuatingCharge()) {
65 painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
66 "FluctuatingChargeAdapter::getFluctuatingChargeParam was passed an "
69 "\tthat does not appear to be a fluctuating charge atom.\n",
70 at_->getName().c_str());
71 painCave.severity = OPENMD_ERROR;
77 if (data ==
nullptr) {
79 painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
80 "FluctuatingChargeAdapter::getFluctuatingChargeParam could not find "
81 "fluctuating charge\n"
82 "\tparameters for atomType %s.\n",
83 at_->getName().c_str());
84 painCave.severity = OPENMD_ERROR;
89 std::shared_ptr<FluctuatingAtypeData> fqData =
90 std::dynamic_pointer_cast<FluctuatingAtypeData>(data);
91 if (fqData ==
nullptr) {
92 snprintf(painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
93 "FluctuatingChargeAdapter::getFluctuatingChargeParam could not "
95 "\tGenericData to FluctuatingAtypeData for atom type %s\n",
96 at_->getName().c_str());
97 painCave.severity = OPENMD_ERROR;
102 return fqData->getData();
105 bool FluctuatingChargeAdapter::isMetallic() {
107 return fqParam.isMetallic;
109 bool FluctuatingChargeAdapter::usesSlaterIntramolecular() {
111 return fqParam.usesSlaterIntramolecular;
113 RealType FluctuatingChargeAdapter::getChargeMass() {
115 return fqParam.chargeMass;
117 RealType FluctuatingChargeAdapter::getElectronegativity() {
119 return fqParam.electronegativity;
121 RealType FluctuatingChargeAdapter::getHardness() {
123 return fqParam.hardness;
125 int FluctuatingChargeAdapter::getSlaterN() {
127 return fqParam.slaterN;
129 RealType FluctuatingChargeAdapter::getNValence() {
131 return fqParam.nValence;
133 RealType FluctuatingChargeAdapter::getNMobile() {
135 return fqParam.nMobile;
137 RealType FluctuatingChargeAdapter::getSlaterZeta() {
139 return fqParam.slaterZeta;
143 return fqParam.vself;
146 void FluctuatingChargeAdapter::makeFluctuatingCharge(
147 RealType chargeMass, RealType electronegativity, RealType hardness,
148 int slaterN, RealType slaterZeta) {
152 fqParam.chargeMass = chargeMass;
153 fqParam.usesSlaterIntramolecular =
true;
155 fqParam.electronegativity = electronegativity;
156 fqParam.hardness = hardness;
157 fqParam.slaterN = slaterN;
158 fqParam.slaterZeta = slaterZeta;
160 fqParam.vself.setCoefficient(1, electronegativity);
161 fqParam.vself.setCoefficient(2, 0.5 * hardness);
163 at_->
addProperty(std::make_shared<FluctuatingAtypeData>(FQtypeID, fqParam));
166 void FluctuatingChargeAdapter::makeFluctuatingCharge(RealType chargeMass,
173 fqParam.chargeMass = chargeMass;
174 fqParam.usesSlaterIntramolecular =
false;
177 fqParam.isMetallic =
true;
178 fqParam.nValence = nValence;
179 fqParam.nMobile = nValence;
183 at_->
addProperty(std::make_shared<FluctuatingAtypeData>(FQtypeID, fqParam));
186 void FluctuatingChargeAdapter::makeFluctuatingCharge(RealType chargeMass,
194 fqParam.chargeMass = chargeMass;
195 fqParam.usesSlaterIntramolecular =
false;
196 fqParam.isMetallic =
true;
197 fqParam.nValence = nValence;
198 fqParam.nMobile = nMobile;
202 at_->
addProperty(std::make_shared<FluctuatingAtypeData>(FQtypeID, fqParam));
std::shared_ptr< GenericData > getPropertyByName(const string &propName)
Returns property.
void removeProperty(const string &propName)
Removes property from PropertyMap by name.
bool hasProperty(const string &propName)
Checks if property is in this PropertyMap.
void addProperty(std::shared_ptr< GenericData > genData)
Adds property into property map.
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.