69 |
|
|
70 |
|
if (atomType != NULL) { |
71 |
|
//parse charge |
72 |
– |
double charge = tokenizer.nextTokenAsDouble(); |
73 |
– |
atomType->addProperty(new DoubleGenericData("Charge", charge)); |
74 |
– |
atomType->setCharge(); |
72 |
|
|
73 |
+ |
|
74 |
|
//parse dipole |
75 |
|
DirectionalAtomType* dAtomType = dynamic_cast<DirectionalAtomType*>(atomType); |
76 |
|
if (dAtomType != NULL) { |
77 |
< |
double dipole = tokenizer.nextTokenAsDouble(); |
80 |
< |
dAtomType->addProperty(new DoubleGenericData("Dipole", dipole)); |
81 |
< |
dAtomType->setDipole(); |
77 |
> |
|
78 |
|
} else { |
79 |
|
std::cerr << "ElectrostaticAtomTypesSectionParser Warning:" << std::endl; |
80 |
|
} |
97 |
|
|
98 |
|
} |
99 |
|
|
100 |
+ |
|
101 |
+ |
void ElectrostaticAtomTypesSectionParser::parseCharge(StringTokenizer& tokenizer, |
102 |
+ |
AtomType* atomType) { |
103 |
+ |
|
104 |
+ |
double charge = tokenizer.nextTokenAsDouble(); |
105 |
+ |
atomType->addProperty(new DoubleGenericData("Charge", charge)); |
106 |
+ |
atomType->setCharge(); |
107 |
+ |
|
108 |
+ |
} |
109 |
+ |
void ElectrostaticAtomTypesSectionParser::parseDipole(StringTokenizer& tokenizer, |
110 |
+ |
DirectionalAtomType* dAtomType) { |
111 |
+ |
|
112 |
+ |
double Dipole = tokenizer.nextTokenAsDouble(); |
113 |
+ |
dAtomType->addProperty(new DoubleGenericData("Dipole", Dipole)); |
114 |
+ |
dAtomType->setDipole(); |
115 |
+ |
} |
116 |
+ |
|
117 |
+ |
void ElectrostaticAtomTypesSectionParser::parseQuadruple(StringTokenizer& tokenizer, |
118 |
+ |
DirectionalAtomType* dAtomType) { |
119 |
+ |
|
120 |
+ |
Vector3d Q; |
121 |
+ |
double Q[0] = tokenizer.nextTokenAsDouble(); |
122 |
+ |
double Q[1] = tokenizer.nextTokenAsDouble(); |
123 |
+ |
double Q[2] = tokenizer.nextTokenAsDouble(); |
124 |
+ |
|
125 |
+ |
dAtomType->addProperty(new Vector3dGenericData("Quadrupole", Q)); |
126 |
+ |
dAtomType->setQuadrupole(); |
127 |
+ |
} |
128 |
+ |
void ElectrostaticAtomTypesSectionParser::parseElectroBodyFrame(StringTokenizer& tokenizer, |
129 |
+ |
DirectionalAtomType* dAtomType) { |
130 |
+ |
|
131 |
+ |
double phi = tokenizer.nextTokenAsDouble(); |
132 |
+ |
double theta = tokenizer.nextTokenAsDouble(); |
133 |
+ |
double psi = tokenizer.nextTokenAsDouble(); |
134 |
+ |
|
135 |
+ |
RotMat3x3d electroBodyFrame(phi, theta, psi); |
136 |
+ |
dAtomType->setElectroBodyFrame(electroBodyFrame); |
137 |
+ |
|
138 |
+ |
} |
139 |
+ |
|
140 |
|
} //end namespace oopse |
141 |
|
|
142 |
|
|