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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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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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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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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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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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double ForceField::getRcutFromAtomType(AtomType* at) { |
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< |
|
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/**@todo */ |
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GenericData* data; |
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double rcut = 0.0; |
146 |
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|
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> |
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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|
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if (ljData != NULL) { |
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> |
LJParam ljParam = ljData->getData(); |
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> |
|
155 |
> |
//by default use 2.5*sigma as cutoff radius |
156 |
> |
rcut = 2.5 * ljParam.sigma; |
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|
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} else { |
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> |
sprintf( painCave.errMsg, |
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"Can not cast GenericData to LJParam\n"); |
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painCave.severity = OOPSE_ERROR; |
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> |
painCave.isFatal = 1; |
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simError(); |
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} |
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} else { |
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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(); |
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} |
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} |
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|
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> |
return rcut; |
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} |
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< |
ifstrstream* ForceField::openForceFiledFile(const std::string& filename) { |
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> |
ifstrstream* ForceField::openForceFieldFile(const std::string& filename) { |
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std::string forceFieldFilename(filename); |
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ifstrstream* ffStream = new ifstrstream(); |
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|
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//try to open the force filed file in current directory first |
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< |
ffStream.open(forceFieldFilename.c_str()); |
183 |
< |
if(!ffStream.is_open()){ |
182 |
> |
ffStream->open(forceFieldFilename.c_str()); |
183 |
> |
if(!ffStream->is_open()){ |
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|
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forceFieldFilename = ffPath_ + "/" + forceFieldFilename; |
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< |
ffStream.open( forceFieldFilename.c_str() ); |
186 |
> |
ffStream->open( forceFieldFilename.c_str() ); |
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|
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//if current directory does not contain the force field file, |
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//try to open it in the path |
190 |
< |
if(!ffStream.is_open()){ |
190 |
> |
if(!ffStream->is_open()){ |
191 |
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|
192 |
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sprintf( painCave.errMsg, |
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"Error opening the force field parameter file:\n" |