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*/ |
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#include "UseTheForce/ForceField.hpp" |
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#include "utils/simError.h" |
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namespace oopse { |
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|
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< |
ForceField::ForceField() : hasVariant_(false){ |
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ForceField::ForceField() { |
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char* tempPath; |
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tempPath = getenv("FORCE_PARAM_PATH"); |
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|
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|
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} |
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|
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void ForceField::addAtomType(const std::string &at, AtomType* atomType) { |
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> |
BondType* ForceField::getExactBondType(const std::string &at1, const std::string &at2){ |
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std::vector<std::string> keys; |
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keys.push_back(at1); |
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keys.push_back(at2); |
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return bondTypeCont_.find(keys); |
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} |
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|
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BendType* ForceField::getExactBendType(const std::string &at1, const std::string &at2, |
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const std::string &at3){ |
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std::vector<std::string> keys; |
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keys.push_back(at1); |
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keys.push_back(at2); |
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keys.push_back(at3); |
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return bendTypeCont_.find(keys); |
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} |
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|
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TorsionType* ForceField::getExactTorsionType(const std::string &at1, const std::string &at2, |
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const std::string &at3, const std::string &at4){ |
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std::vector<std::string> keys; |
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keys.push_back(at1); |
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keys.push_back(at2); |
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keys.push_back(at3); |
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keys.push_back(at4); |
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return torsionTypeCont_.find(keys); |
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} |
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bool ForceField::addAtomType(const std::string &at, AtomType* atomType) { |
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std::vector<std::string> keys; |
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keys.push_back(at); |
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< |
return atomTypeCont_.add(keys); |
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return atomTypeCont_.add(keys, atomType); |
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} |
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|
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< |
void ForceField::addBondType(const std::string &at1, const std::string &at2, BondType* bondType) { |
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> |
bool ForceField::addBondType(const std::string &at1, const std::string &at2, BondType* bondType) { |
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std::vector<std::string> keys; |
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keys.push_back(at1); |
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keys.push_back(at2); |
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< |
return bondTypeCont_.add(keys); |
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> |
return bondTypeCont_.add(keys, bondType); |
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|
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} |
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|
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< |
void ForceField::addBendType(const std::string &at1, const std::string &at2, |
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> |
bool ForceField::addBendType(const std::string &at1, const std::string &at2, |
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const std::string &at3, BendType* bendType) { |
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std::vector<std::string> keys; |
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keys.push_back(at1); |
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keys.push_back(at2); |
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keys.push_back(at3); |
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< |
return bendTypeCont_.add(keys); |
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> |
return bendTypeCont_.add(keys, bendType); |
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} |
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|
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< |
void ForceField::addTorsionType(const std::string &at1, const std::string &at2, |
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> |
bool ForceField::addTorsionType(const std::string &at1, const std::string &at2, |
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const std::string &at3, const std::string &at4, TorsionType* torsionType) { |
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std::vector<std::string> keys; |
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keys.push_back(at1); |
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keys.push_back(at2); |
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keys.push_back(at3); |
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keys.push_back(at4); |
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< |
return torsionTypeCont_.add(keys); |
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> |
return torsionTypeCont_.add(keys, torsionType); |
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} |
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|
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< |
double ForceField::getRcutForAtomType(AtomType* at) { |
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> |
double ForceField::getRcutFromAtomType(AtomType* at) { |
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> |
/**@todo */ |
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> |
GenericData* data; |
145 |
> |
double rcut = 0.0; |
146 |
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|
147 |
+ |
if (at->isLennardJones()) { |
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+ |
data = at->getPropertyByName("LennardJones"); |
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+ |
if (data != NULL) { |
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+ |
LJParamGenericData* ljData = dynamic_cast<LJParamGenericData*>(data); |
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+ |
|
152 |
+ |
if (ljData != NULL) { |
153 |
+ |
LJParam ljParam = ljData->getData(); |
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+ |
|
155 |
+ |
//by default use 2.5*sigma as cutoff radius |
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rcut = 2.5 * ljParam.sigma; |
157 |
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|
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} else { |
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sprintf( painCave.errMsg, |
160 |
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"Can not cast GenericData to LJParam\n"); |
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painCave.severity = OOPSE_ERROR; |
162 |
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painCave.isFatal = 1; |
163 |
+ |
simError(); |
164 |
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} |
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} else { |
166 |
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sprintf( painCave.errMsg, "Can not find Parameters for LennardJones\n"); |
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painCave.severity = OOPSE_ERROR; |
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painCave.isFatal = 1; |
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+ |
simError(); |
170 |
+ |
} |
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} |
172 |
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|
173 |
+ |
return rcut; |
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} |
175 |
|
|
176 |
+ |
|
177 |
+ |
ifstrstream* ForceField::openForceFieldFile(const std::string& filename) { |
178 |
+ |
std::string forceFieldFilename(filename); |
179 |
+ |
ifstrstream* ffStream = new ifstrstream(); |
180 |
+ |
|
181 |
+ |
//try to open the force filed file in current directory first |
182 |
+ |
ffStream->open(forceFieldFilename.c_str()); |
183 |
+ |
if(!ffStream->is_open()){ |
184 |
+ |
|
185 |
+ |
forceFieldFilename = ffPath_ + "/" + forceFieldFilename; |
186 |
+ |
ffStream->open( forceFieldFilename.c_str() ); |
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+ |
|
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+ |
//if current directory does not contain the force field file, |
189 |
+ |
//try to open it in the path |
190 |
+ |
if(!ffStream->is_open()){ |
191 |
+ |
|
192 |
+ |
sprintf( painCave.errMsg, |
193 |
+ |
"Error opening the force field parameter file:\n" |
194 |
+ |
"\t%s\n" |
195 |
+ |
"\tHave you tried setting the FORCE_PARAM_PATH environment " |
196 |
+ |
"variable?\n", |
197 |
+ |
forceFieldFilename.c_str() ); |
198 |
+ |
painCave.severity = OOPSE_ERROR; |
199 |
+ |
painCave.isFatal = 1; |
200 |
+ |
simError(); |
201 |
+ |
} |
202 |
+ |
} |
203 |
+ |
|
204 |
+ |
return ffStream; |
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+ |
|
206 |
+ |
} |
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|
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} //end namespace oopse |