131 |
|
|
132 |
|
} |
133 |
|
|
134 |
+ |
NonBondedInteractionType* ForceField::getNonBondedInteractionType(const std::string &at1, const std::string &at2) { |
135 |
+ |
std::vector<std::string> keys; |
136 |
+ |
keys.push_back(at1); |
137 |
+ |
keys.push_back(at2); |
138 |
+ |
|
139 |
+ |
//try exact match first |
140 |
+ |
NonBondedInteractionType* nbiType = nonBondedInteractionTypeCont_.find(keys); |
141 |
+ |
if (nbiType) { |
142 |
+ |
return nbiType; |
143 |
+ |
} else { |
144 |
+ |
//if no exact match found, try wild card match |
145 |
+ |
return nonBondedInteractionTypeCont_.find(keys, wildCardAtomTypeName_); |
146 |
+ |
} |
147 |
+ |
|
148 |
+ |
} |
149 |
+ |
|
150 |
|
BondType* ForceField::getExactBondType(const std::string &at1, const std::string &at2){ |
151 |
|
std::vector<std::string> keys; |
152 |
|
keys.push_back(at1); |
172 |
|
keys.push_back(at4); |
173 |
|
return torsionTypeCont_.find(keys); |
174 |
|
} |
175 |
+ |
|
176 |
+ |
NonBondedInteractionType* ForceField::getExactNonBondedInteractionType(const std::string &at1, const std::string &at2){ |
177 |
+ |
std::vector<std::string> keys; |
178 |
+ |
keys.push_back(at1); |
179 |
+ |
keys.push_back(at2); |
180 |
+ |
return nonBondedInteractionTypeCont_.find(keys); |
181 |
+ |
} |
182 |
+ |
|
183 |
+ |
|
184 |
|
bool ForceField::addAtomType(const std::string &at, AtomType* atomType) { |
185 |
|
std::vector<std::string> keys; |
186 |
|
keys.push_back(at); |
214 |
|
return torsionTypeCont_.add(keys, torsionType); |
215 |
|
} |
216 |
|
|
217 |
< |
double ForceField::getRcutFromAtomType(AtomType* at) { |
217 |
> |
bool ForceField::addNonBondedInteractionType(const std::string &at1, const std::string &at2, NonBondedInteractionType* nbiType) { |
218 |
> |
std::vector<std::string> keys; |
219 |
> |
keys.push_back(at1); |
220 |
> |
keys.push_back(at2); |
221 |
> |
return nonBondedInteractionTypeCont_.add(keys, nbiType); |
222 |
> |
|
223 |
> |
} |
224 |
> |
|
225 |
> |
RealType ForceField::getRcutFromAtomType(AtomType* at) { |
226 |
|
/**@todo */ |
227 |
|
GenericData* data; |
228 |
< |
double rcut = 0.0; |
228 |
> |
RealType rcut = 0.0; |
229 |
|
|
230 |
|
if (at->isLennardJones()) { |
231 |
|
data = at->getPropertyByName("LennardJones"); |