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typedef struct ParameterReader_wrapper{
int mmbID;
// ParameterReader(const ParameterReader &);
// ParameterReader & operator = (const ParameterReader &);
//// ParameterReader & operator = (const ParameterReader &);
// ParameterReader();
//// ParameterReader();
//vector<CovalentBondClass> additionalCovalentBondVector;
//vector<IncludeIntraChainInterface> includeIntraChainInterfaceVector;
//BasePairContainer basePairContainer;
//map<const ChainResidueIndex, BasePairPartner,twoIndexCmp> basePairPartners;
//// variables previously declared and initialized in Repel.h:;
bool addAllAtomSterics;
bool addAllHeavyAtomSterics;
bool addBackboneOxygenForces;
bool addProteinBackboneSterics;
bool addRNABackboneSterics;
bool addSelectedAtoms;
bool addTestSpring;
bool applyC1pSprings;
int calcBaseBodyFramesAtEveryTimeStep;
bool calcEnergy;
double totalEnergy;
double potentialEnergy;
double kineticEnergy;
bool checkSatisfied;
////bool constrainRigidSegments;
double constraintTolerance;
bool guessCoordinates;
double cutoffRadius;
double cutoffAngle;
double densityAtomFraction;
const char * densityFileName;
const char * electroDensityFileName;
double densityForceConstant;
double electroDensityForceConstant;
////bool densityMapActivate;
double excludedVolumeStiffness;
////String firstResidueMobilizerType;
int firstStage;
double fitDefaultTolerance;
double globalAmberImproperTorsionScaleFactor;
double globalBondBendScaleFactor;
double globalBondStretchScaleFactor;
double globalBondTorsionScaleFactor;
double globalCoulombScaleFactor;
double globalGbsaScaleFactor;
double globalVdwScaleFactor;
double hardSphereStiffnessMultiplier;
const char * inQVectorFileName;
double initialSeparation;
double integratorAccuracy;
double integratorStepSize;
const char * integratorType;
double kbBackboneTorsionGlobalScaleFactor;
int lastStage;
const char * leontisWesthofInFileName;
bool loadTinkerParameterFile;
const char * outQVectorFileName;
const char * magnesiumIonChainId;
double magnesiumIonRadius;
int matchDefaultSkipTopLevelTransform;
bool matchHydrogenAtomLocations;
bool matchPurineN1AtomLocations;
bool matchProteinCarboxylOxygenLocations;
bool matchExact;
bool matchIdealized;
bool matchOptimize;
double matchingMinimizerTolerance;
int numReportingIntervals;
int minimize;
int monteCarloRun;
double monteCarloTemperature;
double monteCarloTemperatureIncrement;
double nastGlobalBondTorsionScaleFactor;
double noseHooverTime;
int numMagnesiumIons;
const char * outMonteCarloFileName;
const char * outTrajectoryFileName;
////bool physicsWhereYouWantIt;
float physicsRadius;
bool piecewiseRigidify;
double planarityThreshold;
const char * potentialType;
bool prioritize;
bool proteinCapping;
double excludedVolumeRadius;
int readInQVector;
bool readPreviousFrameFile;
int readMagnesiumPositionsFromFile;
bool removeRigidBodyMomentum;
double removeMomentumPeriod;
double reportingInterval;
double restrainingForceConstant;
double restrainingTorqueConstant;
bool rigidifyFormedHelices;
int rigidifyTermini;
int satisfiedBasePairs;
int unSatisfiedBasePairs;
double scrubberPeriod;
bool safeParameters;
////int setChiBondAnti;
int setChiBondMobility;
////int setDefaultMDParameters;
int setDefaultStructurePredictionParameters;
int setDefaultThreadingParameters;
bool setForceAndStericScrubber;
bool setForceScrubber;
bool setHelicalStacking;
bool setInitialVelocities;
bool setLoopBondMobility;
bool setOverallBondMobility;
bool setRemoveBasePairsInRigidStretch;
bool setRepulsiveForce;
bool setTemperature;
double smallGroupInertiaMultiplier;
bool stackAllHelicalResidues;
const char * thermostatType;
const char * tinkerParameterFileName;
double twoTransformForceMultiplier;
bool useFixedStepSize;
bool useMultithreadedComputation;
bool useOpenMMAcceleration;
double vanderWallSphereRadius;
double velocityRescalingInterval;
bool verbose;
int vmdOutput;
bool waterDropletMake;
double waterDropletRadius;
double waterDropletX;
double waterDropletY;
double waterDropletZ;
double waterInertiaMultiplier;
bool weldToGround;
double wkdpGlobalBondTorsionScaleFactor;
bool writeCoordinates;
bool writeDoublePrecisionTrajectories;
bool writeFrameFile;
bool writeLastFrameFile;
const char * workingDirectory;
bool detectConvergence;
bool converged;
int convergenceTimeout;
double convergenceEpsilon;
//BondMobility::Mobility helixBondMobility;
//BondMobility::Mobility loopBondMobility;
//BondMobility::Mobility overallBondMobility;
//BondMobility::Mobility chiBondMobility;
//Vector qVector;
const char * lastFrameFileName;
const char * previousFrameFileName;
//LeontisWesthofClass myLeontisWesthofClass;
int enforceParallelness;
//// end of variables improted from Repel.h;
const char * sequence;
const char * proteinSequence;
const char * coarseNucleicAcidSequence;
////int numChains;
int numFirstResidues;
int numResetBases;
int numProteinFirstResidues;
int numProteinChains;
int numTemperatures;
int numGlobalCoulombScaleFactors;
int numGlobalVdwScaleFactors;
////int numDutyCycles;
double temperature;
double dutyCycle;
int periodicallyUpdateParameters;
int currentStage;
int priority;
////vector<Biopolymer> biopolymerVector;
////vector<String> chainId;
//vector<int> residueNumber;
//map<const ChainResidueIndex, int,twoIndexCmp> residueNumberTwo;
////vector<double> temperatureArray;
////vector<int> temperaturePriority;
////vector<double> dutyCycleArray;
////vector<int> dutyCyclePriority;
///*vector<double> globalCoulombScaleFactorArray;
//vector<int> globalCoulombScaleFactorPriority;
//vector<double> globalVdwScaleFactorArray;
//vector<int> globalVdwScaleFactorPriority;
//LeontisWesthofClass _leontisWesthofClass;
//mutable map<const String,double> userVariables;
//DensityMap myDensityMap;
//DensityMap myElectroDensityMap;
//MobilizerContainer mobilizerContainer;
//PhysicsContainer physicsContainer;
//ConstraintToGroundContainer constraintToGroundContainer;
//DisplacementContainer displacementContainer;
//AtomSpringContainer atomSpringContainer;
//BiopolymerClassContainer myBiopolymerClassContainer;
//MoleculeClassContainer moleculeClassContainer;
//WaterDropletContainer waterDropletContainer;
//map<const String,String> proteinSequences;
//map<const String,String> coarseNucleicAcidSequences;
//map<const String, int> numRigidSegments;
//map<const String,int>::iterator firstResidueNumbersIterator;
// //void addRingClosingBond(const String chainID, ResidueID residueID1, String atomName1,String bondCenterName1, ResidueID residueID2, String atomName2,String bondCenterName2);
//// //void addRingClosingBond(const String chainID, ResidueID residueID1, String atomName1,String bondCenterName1, ResidueID residueID2, String atomName2,String bondCenterName2);
// void addC1pSprings (LeontisWesthofClass myLeontisWesthofClass);
//// void addC1pSprings (LeontisWesthofClass myLeontisWesthofClass);
// void applyAtomSprings (SimbodyMatterSubsystem & matter, GeneralForceSubsystem & forces);
//// void applyAtomSprings (SimbodyMatterSubsystem & matter, GeneralForceSubsystem & forces);
// void configureDumm( DuMMForceFieldSubsystem & dumm);
//// void configureDumm( DuMMForceFieldSubsystem & dumm);
// static double myAtoF(map<const String,double> myUserVariables,const char* value );
//// //bool chainIsBiopolymer(String myChainId );
// static bool aToBool( const String& name, const char* value );
// static bool compareUpper( const String& param, const char* symbol );
//vector<BasePair> baseOperationVector;
//ContactContainer contactContainer;
//DensityContainer densityContainer;
//DensityContainer electroDensityContainer;
//vector<SingleBondMobility> singleBondMobilityVector;
//vector<BasePairPartner> basePairPartnerVector;
////vector<IncludeAllNonBondAtomsInResidue> includeAllNonBondAtomsInResidueVector;
//vector<AllResiduesWithin> includeAllResiduesWithinVector;
//vector<IncludeNonBondAtomInBiopolymerStruct> includeNonBondAtomInBiopolymerVector;
//vector <WaterDropletAboutResidueStruct> waterDropletAboutResidueVector;
//vector<MobilizerDomainsInterface> mobilizerDomainsInterfaceVector;
// void removeBasePairsInRigidStretch ();
//// // void initializeDefaults ();
// void printAllSettings ( ostream & myOstream = std::cout, String remarkString = "") ;
//// void printAllSettings ( ostream & myOstream = std::cout, String remarkString = "");
// void removeNonPriorityBasePairs (int priorityLevel);
//// void removeNonPriorityBasePairs (int priorityLevel);
// //int getFirstResidueNumbers(const String myChainId) const ;
//// // int getNumBasePairs() const;
// // int getProteinFirstResidueNumbers(const String myProteinChainId) const ;
// //int getBasePriority(int baseResidueNumber,String baseChain, String basePairingEdge) const ;
// // int getNumBasePairs() const;
// void updateBasePair(int index,
// String ch1, int res1, String edge1,
// String ch2, int res2, String edge2,
// String orient);
// void updateMobilizerStretch(int index,
// String chainId,
// int startRes,
// int endRes,
// String bondMobility);
// void addAllResiduesWithin(String chainID, int resID, double radius);
//// void updateAllResiduesWithin(int index, String chainID, int resID, double radius);
// void updateAllResiduesWithin(int index, String chainID, int resID, double radius);
// void deleteAllResiduesWithin(int index);
//// void deleteIncludeAllNonBondAtomsInResidue(int index);
// void updateIncludeAllNonBondAtomsInResidue(int index, String chainID, int resID);
//// void updateIncludeAllNonBondAtomsInResidue(int index, String chainID, int resID);
// void deleteIncludeAllNonBondAtomsInResidue(int index);
// //int calcHighestPriority();
//// //int calcHighestPriority();
// //int calcLowestBondingResidue(const String myChainId) ;
//// //bool chainIsMonoAtoms(String myChainId);
// //int calcHighestBondingResidue(const String myChainId);
// void setLeontisWesthofBondRowIndex();
//// void setLeontisWesthofBondRowIndex();
// void parameterStringInterpreter(const String & paramstr);
//// void parameterStringInterpreter(const String & paramstr);
// void parameterStringInterpreter(const ParameterStringClass & parameterStringClass,
// const int readStage = 0,
// const bool readAtOneStageOnly = false,
// const bool readOnlyUntilStage = false,
// const bool readExcept = false);
// void initializeFromFileOnly(const char * parameterFileName = "./commands.dat" ) ;
// void setFirstAndLastStage(const char * parameterFileName = "./commands.dat" ) ;
// void loadSequencesFromPdb(const char * pdbFileName);
//// void loadSequencesFromPdb(const char * pdbFileName);
// //void printRigidSegments();
//// //void printRigidSegments();
// // void printBasePairs();
//// // void printBasePairs();
// // void printBaseAssignments();
//// // void printBaseAssignments();
// void postInitialize();
//// void postInitialize();
// void clearContainers();
//// void clearContainers();
// void clearBiopolymers();
//// void clearBiopolymers();
// void clearForces();
//// void clearForces();
// void clearConstraints();
//// void clearConstraints();
// // void initializeDefaults ();
// void initializeDefaults(const char * leontisWesthofInFileName = "./parameters.csv");
//// void initializeDefaults(const char * leontisWesthofInFileName = "./parameters.csv");
// void initialize(const char * parameterFileName = "./commands.dat" );
// //bool chainIsBiopolymer(String myChainId );
// //bool chainIsMonoAtoms(String myChainId);
// //int getChainIndex(String myChainId , vector<Biopolymer> & tempChain);
//// //int getChainIndex(String myChainId , vector<Biopolymer> & tempChain);
//MonoAtomsContainer myMonoAtomsContainer;
// //variables for internal use only:
// int r;
// int ti;
// int gcsfi;
// int gvsfi;
// int d;
// char * s;
// //int numChains ;
// //int numProteinChains ;
// //int prioritize ;
// //temperature = 300;
// //outQVectorFileName;
// //firstStage = 1;
// //lastStage = 0;// calcHighestPriority();
////dutyCycle = 1;
////priority = 0;
}ParameterReader_wrapper;
void updateParameterReader_wrapper(ParameterReader & _struct_, ParameterReader_wrapper * _wrap_){
// ParameterReader(const ParameterReader &);
// ParameterReader & operator = (const ParameterReader &);
// _wrap_->&) = _struct_.&); ////// ParameterReader & operator = (const ParameterReader
// ParameterReader();
// _wrap_->ParameterReader() = _struct_.ParameterReader(); //////
// _wrap_->additionalCovalentBondVector = _struct_.additionalCovalentBondVector; ////vector<CovalentBondClass>
// _wrap_->includeIntraChainInterfaceVector = _struct_.includeIntraChainInterfaceVector; ////vector<IncludeIntraChainInterface>
// _wrap_->basePairContainer = _struct_.basePairContainer; ////BasePairContainer
// _wrap_->basePairPartners = _struct_.basePairPartners; ////map<const ChainResidueIndex, BasePairPartner,twoIndexCmp>
// _wrap_->Repel.h: = _struct_.Repel.h:; ////// variables previously declared and initialized in
_wrap_->addAllAtomSterics = _struct_.addAllAtomSterics; //bool
_wrap_->addAllHeavyAtomSterics = _struct_.addAllHeavyAtomSterics; //bool
_wrap_->addBackboneOxygenForces = _struct_.addBackboneOxygenForces; //bool
_wrap_->addProteinBackboneSterics = _struct_.addProteinBackboneSterics; //bool
_wrap_->addRNABackboneSterics = _struct_.addRNABackboneSterics; //bool
_wrap_->addSelectedAtoms = _struct_.addSelectedAtoms; //bool
_wrap_->addTestSpring = _struct_.addTestSpring; //bool
_wrap_->applyC1pSprings = _struct_.applyC1pSprings; //bool
_wrap_->calcBaseBodyFramesAtEveryTimeStep = _struct_.calcBaseBodyFramesAtEveryTimeStep; //int
_wrap_->calcEnergy = _struct_.calcEnergy; //bool
_wrap_->totalEnergy = _struct_.totalEnergy; //double
_wrap_->potentialEnergy = _struct_.potentialEnergy; //double
_wrap_->kineticEnergy = _struct_.kineticEnergy; //double
_wrap_->checkSatisfied = _struct_.checkSatisfied; //bool
// _wrap_->constrainRigidSegments = _struct_.constrainRigidSegments; //////bool
_wrap_->constraintTolerance = _struct_.constraintTolerance; //double
_wrap_->guessCoordinates = _struct_.guessCoordinates; //bool
_wrap_->cutoffRadius = _struct_.cutoffRadius; //double
_wrap_->cutoffAngle = _struct_.cutoffAngle; //double
_wrap_->densityAtomFraction = _struct_.densityAtomFraction; //double
_wrap_->densityFileName = strdup(_struct_.densityFileName.c_str()); //String
_wrap_->electroDensityFileName = strdup(_struct_.electroDensityFileName.c_str()); //String
_wrap_->densityForceConstant = _struct_.densityForceConstant; //double
_wrap_->electroDensityForceConstant = _struct_.electroDensityForceConstant; //double
// _wrap_->densityMapActivate = _struct_.densityMapActivate; //////bool
_wrap_->excludedVolumeStiffness = _struct_.excludedVolumeStiffness; //double
// _wrap_->firstResidueMobilizerType = _struct_.firstResidueMobilizerType; //////String
_wrap_->firstStage = _struct_.firstStage; //int
_wrap_->fitDefaultTolerance = _struct_.fitDefaultTolerance; //double
_wrap_->globalAmberImproperTorsionScaleFactor = _struct_.globalAmberImproperTorsionScaleFactor; //double
_wrap_->globalBondBendScaleFactor = _struct_.globalBondBendScaleFactor; //double
_wrap_->globalBondStretchScaleFactor = _struct_.globalBondStretchScaleFactor; //double
_wrap_->globalBondTorsionScaleFactor = _struct_.globalBondTorsionScaleFactor; //double
_wrap_->globalCoulombScaleFactor = _struct_.globalCoulombScaleFactor; //double
_wrap_->globalGbsaScaleFactor = _struct_.globalGbsaScaleFactor; //double
_wrap_->globalVdwScaleFactor = _struct_.globalVdwScaleFactor; //double
_wrap_->hardSphereStiffnessMultiplier = _struct_.hardSphereStiffnessMultiplier; //double
_wrap_->inQVectorFileName = strdup(_struct_.inQVectorFileName.c_str()); //String
_wrap_->initialSeparation = _struct_.initialSeparation; //double
_wrap_->integratorAccuracy = _struct_.integratorAccuracy; //double
_wrap_->integratorStepSize = _struct_.integratorStepSize; //double
_wrap_->integratorType = strdup(_struct_.integratorType.c_str()); //String
_wrap_->kbBackboneTorsionGlobalScaleFactor = _struct_.kbBackboneTorsionGlobalScaleFactor; //double
_wrap_->lastStage = _struct_.lastStage; //int
_wrap_->leontisWesthofInFileName = strdup(_struct_.leontisWesthofInFileName.c_str()); //String
_wrap_->loadTinkerParameterFile = _struct_.loadTinkerParameterFile; //bool
_wrap_->outQVectorFileName = strdup(_struct_.outQVectorFileName.c_str()); //String
_wrap_->magnesiumIonChainId = strdup(_struct_.magnesiumIonChainId.c_str()); //String
_wrap_->magnesiumIonRadius = _struct_.magnesiumIonRadius; //double
_wrap_->matchDefaultSkipTopLevelTransform = _struct_.matchDefaultSkipTopLevelTransform; //int
_wrap_->matchHydrogenAtomLocations = _struct_.matchHydrogenAtomLocations; //bool
_wrap_->matchPurineN1AtomLocations = _struct_.matchPurineN1AtomLocations; //bool
_wrap_->matchProteinCarboxylOxygenLocations = _struct_.matchProteinCarboxylOxygenLocations; //bool
_wrap_->matchExact = _struct_.matchExact; //bool
_wrap_->matchIdealized = _struct_.matchIdealized; //bool
_wrap_->matchOptimize = _struct_.matchOptimize; //bool
_wrap_->matchingMinimizerTolerance = _struct_.matchingMinimizerTolerance; //double
_wrap_->numReportingIntervals = _struct_.numReportingIntervals; //int
_wrap_->minimize = _struct_.minimize; //int
_wrap_->monteCarloRun = _struct_.monteCarloRun; //int
_wrap_->monteCarloTemperature = _struct_.monteCarloTemperature; //double
_wrap_->monteCarloTemperatureIncrement = _struct_.monteCarloTemperatureIncrement; //double
_wrap_->nastGlobalBondTorsionScaleFactor = _struct_.nastGlobalBondTorsionScaleFactor; //double
_wrap_->noseHooverTime = _struct_.noseHooverTime; //double
_wrap_->numMagnesiumIons = _struct_.numMagnesiumIons; //int
_wrap_->outMonteCarloFileName = strdup(_struct_.outMonteCarloFileName.c_str()); //String
_wrap_->outTrajectoryFileName = strdup(_struct_.outTrajectoryFileName.c_str()); //String
// _wrap_->physicsWhereYouWantIt = _struct_.physicsWhereYouWantIt; //////bool
_wrap_->physicsRadius = _struct_.physicsRadius; //float
_wrap_->piecewiseRigidify = _struct_.piecewiseRigidify; //bool
_wrap_->planarityThreshold = _struct_.planarityThreshold; //double
_wrap_->potentialType = strdup(_struct_.potentialType.c_str()); //String
_wrap_->prioritize = _struct_.prioritize; //bool
_wrap_->proteinCapping = _struct_.proteinCapping; //bool
_wrap_->excludedVolumeRadius = _struct_.excludedVolumeRadius; //double
_wrap_->readInQVector = _struct_.readInQVector; //int
_wrap_->readPreviousFrameFile = _struct_.readPreviousFrameFile; //bool
_wrap_->readMagnesiumPositionsFromFile = _struct_.readMagnesiumPositionsFromFile; //int
_wrap_->removeRigidBodyMomentum = _struct_.removeRigidBodyMomentum; //bool
_wrap_->removeMomentumPeriod = _struct_.removeMomentumPeriod; //double
_wrap_->reportingInterval = _struct_.reportingInterval; //double
_wrap_->restrainingForceConstant = _struct_.restrainingForceConstant; //double
_wrap_->restrainingTorqueConstant = _struct_.restrainingTorqueConstant; //double
_wrap_->rigidifyFormedHelices = _struct_.rigidifyFormedHelices; //bool
_wrap_->rigidifyTermini = _struct_.rigidifyTermini; //int
_wrap_->satisfiedBasePairs = _struct_.satisfiedBasePairs; //int
_wrap_->unSatisfiedBasePairs = _struct_.unSatisfiedBasePairs; //int
_wrap_->scrubberPeriod = _struct_.scrubberPeriod; //double
_wrap_->safeParameters = _struct_.safeParameters; //bool
// _wrap_->setChiBondAnti = _struct_.setChiBondAnti; //////int
_wrap_->setChiBondMobility = _struct_.setChiBondMobility; //int
// _wrap_->setDefaultMDParameters = _struct_.setDefaultMDParameters; //////int
_wrap_->setDefaultStructurePredictionParameters = _struct_.setDefaultStructurePredictionParameters; //int
_wrap_->setDefaultThreadingParameters = _struct_.setDefaultThreadingParameters; //int
_wrap_->setForceAndStericScrubber = _struct_.setForceAndStericScrubber; //bool
_wrap_->setForceScrubber = _struct_.setForceScrubber; //bool
_wrap_->setHelicalStacking = _struct_.setHelicalStacking; //bool
_wrap_->setInitialVelocities = _struct_.setInitialVelocities; //bool
_wrap_->setLoopBondMobility = _struct_.setLoopBondMobility; //bool
_wrap_->setOverallBondMobility = _struct_.setOverallBondMobility; //bool
_wrap_->setRemoveBasePairsInRigidStretch = _struct_.setRemoveBasePairsInRigidStretch; //bool
_wrap_->setRepulsiveForce = _struct_.setRepulsiveForce; //bool
_wrap_->setTemperature = _struct_.setTemperature; //bool
_wrap_->smallGroupInertiaMultiplier = _struct_.smallGroupInertiaMultiplier; //double
_wrap_->stackAllHelicalResidues = _struct_.stackAllHelicalResidues; //bool
_wrap_->thermostatType = strdup(_struct_.thermostatType.c_str()); //String
_wrap_->tinkerParameterFileName = strdup(_struct_.tinkerParameterFileName.c_str()); //String
_wrap_->twoTransformForceMultiplier = _struct_.twoTransformForceMultiplier; //double
_wrap_->useFixedStepSize = _struct_.useFixedStepSize; //bool
_wrap_->useMultithreadedComputation = _struct_.useMultithreadedComputation; //bool
_wrap_->useOpenMMAcceleration = _struct_.useOpenMMAcceleration; //bool
_wrap_->vanderWallSphereRadius = _struct_.vanderWallSphereRadius; //double
_wrap_->velocityRescalingInterval = _struct_.velocityRescalingInterval; //double
_wrap_->verbose = _struct_.verbose; //bool
_wrap_->vmdOutput = _struct_.vmdOutput; //int
_wrap_->waterDropletMake = _struct_.waterDropletMake; //bool
_wrap_->waterDropletRadius = _struct_.waterDropletRadius; //double
_wrap_->waterDropletX = _struct_.waterDropletX; //double
_wrap_->waterDropletY = _struct_.waterDropletY; //double
_wrap_->waterDropletZ = _struct_.waterDropletZ; //double
_wrap_->waterInertiaMultiplier = _struct_.waterInertiaMultiplier; //double
_wrap_->weldToGround = _struct_.weldToGround; //bool
_wrap_->wkdpGlobalBondTorsionScaleFactor = _struct_.wkdpGlobalBondTorsionScaleFactor; //double
_wrap_->writeCoordinates = _struct_.writeCoordinates; //bool
_wrap_->writeDoublePrecisionTrajectories = _struct_.writeDoublePrecisionTrajectories; //bool
_wrap_->writeFrameFile = _struct_.writeFrameFile; //bool
_wrap_->writeLastFrameFile = _struct_.writeLastFrameFile; //bool
_wrap_->workingDirectory = strdup(_struct_.workingDirectory.c_str()); //String
_wrap_->detectConvergence = _struct_.detectConvergence; //bool
_wrap_->converged = _struct_.converged; //bool
_wrap_->convergenceTimeout = _struct_.convergenceTimeout; //int
_wrap_->convergenceEpsilon = _struct_.convergenceEpsilon; //double
// _wrap_->helixBondMobility = _struct_.helixBondMobility; ////BondMobility::Mobility
// _wrap_->loopBondMobility = _struct_.loopBondMobility; ////BondMobility::Mobility
// _wrap_->overallBondMobility = _struct_.overallBondMobility; ////BondMobility::Mobility
// _wrap_->chiBondMobility = _struct_.chiBondMobility; ////BondMobility::Mobility
// _wrap_->qVector = _struct_.qVector; ////Vector
_wrap_->lastFrameFileName = strdup(_struct_.lastFrameFileName.c_str()); //String
_wrap_->previousFrameFileName = strdup(_struct_.previousFrameFileName.c_str()); //String
// _wrap_->myLeontisWesthofClass = _struct_.myLeontisWesthofClass; ////LeontisWesthofClass
_wrap_->enforceParallelness = _struct_.enforceParallelness; //int
// _wrap_->Repel.h = _struct_.Repel.h; ////// end of variables improted from
_wrap_->sequence = strdup(_struct_.sequence.c_str()); //String
_wrap_->proteinSequence = strdup(_struct_.proteinSequence.c_str()); //String
_wrap_->coarseNucleicAcidSequence = strdup(_struct_.coarseNucleicAcidSequence.c_str()); //String
// _wrap_->numChains = _struct_.numChains; //////int
_wrap_->numFirstResidues = _struct_.numFirstResidues; //int
_wrap_->numResetBases = _struct_.numResetBases; //int
_wrap_->numProteinFirstResidues = _struct_.numProteinFirstResidues; //int
_wrap_->numProteinChains = _struct_.numProteinChains; //int
_wrap_->numTemperatures = _struct_.numTemperatures; //int
_wrap_->numGlobalCoulombScaleFactors = _struct_.numGlobalCoulombScaleFactors; //int
_wrap_->numGlobalVdwScaleFactors = _struct_.numGlobalVdwScaleFactors; //int
// _wrap_->numDutyCycles = _struct_.numDutyCycles; //////int
_wrap_->temperature = _struct_.temperature; //double
_wrap_->dutyCycle = _struct_.dutyCycle; //double
_wrap_->periodicallyUpdateParameters = _struct_.periodicallyUpdateParameters; //int
_wrap_->currentStage = _struct_.currentStage; //int
_wrap_->priority = _struct_.priority; //int
// _wrap_->biopolymerVector = _struct_.biopolymerVector; //////vector<Biopolymer>
// _wrap_->chainId = _struct_.chainId; //////vector<String>
// _wrap_->residueNumber = _struct_.residueNumber; ////vector<int>
// _wrap_->residueNumberTwo = _struct_.residueNumberTwo; ////map<const ChainResidueIndex, int,twoIndexCmp>
// _wrap_->temperatureArray = _struct_.temperatureArray; //////vector<double>
// _wrap_->temperaturePriority = _struct_.temperaturePriority; //////vector<int>
// _wrap_->dutyCycleArray = _struct_.dutyCycleArray; //////vector<double>
// _wrap_->dutyCyclePriority = _struct_.dutyCyclePriority; //////vector<int>
// _wrap_->globalCoulombScaleFactorArray = _struct_.globalCoulombScaleFactorArray; /////*vector<double>
// _wrap_->globalCoulombScaleFactorPriority = _struct_.globalCoulombScaleFactorPriority; ////vector<int>
// _wrap_->globalVdwScaleFactorArray = _struct_.globalVdwScaleFactorArray; ////vector<double>
// _wrap_->globalVdwScaleFactorPriority = _struct_.globalVdwScaleFactorPriority; ////vector<int>
// _wrap_->_leontisWesthofClass = _struct_._leontisWesthofClass; ////LeontisWesthofClass
// _wrap_->userVariables = _struct_.userVariables; ////mutable map<const String,double>
// _wrap_->myDensityMap = _struct_.myDensityMap; ////DensityMap
// _wrap_->myElectroDensityMap = _struct_.myElectroDensityMap; ////DensityMap
// _wrap_->mobilizerContainer = _struct_.mobilizerContainer; ////MobilizerContainer
// _wrap_->physicsContainer = _struct_.physicsContainer; ////PhysicsContainer
// _wrap_->constraintToGroundContainer = _struct_.constraintToGroundContainer; ////ConstraintToGroundContainer
// _wrap_->displacementContainer = _struct_.displacementContainer; ////DisplacementContainer
// _wrap_->atomSpringContainer = _struct_.atomSpringContainer; ////AtomSpringContainer
// _wrap_->myBiopolymerClassContainer = _struct_.myBiopolymerClassContainer; ////BiopolymerClassContainer
// _wrap_->moleculeClassContainer = _struct_.moleculeClassContainer; ////MoleculeClassContainer
// _wrap_->waterDropletContainer = _struct_.waterDropletContainer; ////WaterDropletContainer
// _wrap_->proteinSequences = _struct_.proteinSequences; ////map<const String,String>
// _wrap_->coarseNucleicAcidSequences = _struct_.coarseNucleicAcidSequences; ////map<const String,String>
// _wrap_->numRigidSegments = _struct_.numRigidSegments; ////map<const String, int>
// _wrap_->firstResidueNumbersIterator = _struct_.firstResidueNumbersIterator; ////map<const String,int>::iterator
// //void addRingClosingBond(const String chainID, ResidueID residueID1, String atomName1,String bondCenterName1, ResidueID residueID2, String atomName2,String bondCenterName2);
// _wrap_->bondCenterName2) = _struct_.bondCenterName2); ////// //void addRingClosingBond(const String chainID, ResidueID residueID1, String atomName1,String bondCenterName1, ResidueID residueID2, String atomName2,String
// void addC1pSprings (LeontisWesthofClass myLeontisWesthofClass);
// _wrap_->myLeontisWesthofClass) = _struct_.myLeontisWesthofClass); ////// void addC1pSprings (LeontisWesthofClass
// void applyAtomSprings (SimbodyMatterSubsystem & matter, GeneralForceSubsystem & forces);
// _wrap_->forces) = _struct_.forces); ////// void applyAtomSprings (SimbodyMatterSubsystem & matter, GeneralForceSubsystem &
// void configureDumm( DuMMForceFieldSubsystem & dumm);
// _wrap_->dumm) = _struct_.dumm); ////// void configureDumm( DuMMForceFieldSubsystem &
// static double myAtoF(map<const String,double> myUserVariables,const char* value );
// _wrap_->) = _struct_.); ////// //bool chainIsBiopolymer(String myChainId
// static bool aToBool( const String& name, const char* value );
// static bool compareUpper( const String& param, const char* symbol );
// _wrap_->baseOperationVector = _struct_.baseOperationVector; ////vector<BasePair>
// _wrap_->contactContainer = _struct_.contactContainer; ////ContactContainer
// _wrap_->densityContainer = _struct_.densityContainer; ////DensityContainer
// _wrap_->electroDensityContainer = _struct_.electroDensityContainer; ////DensityContainer
// _wrap_->singleBondMobilityVector = _struct_.singleBondMobilityVector; ////vector<SingleBondMobility>
// _wrap_->basePairPartnerVector = _struct_.basePairPartnerVector; ////vector<BasePairPartner>
// _wrap_->includeAllNonBondAtomsInResidueVector = _struct_.includeAllNonBondAtomsInResidueVector; //////vector<IncludeAllNonBondAtomsInResidue>
// _wrap_->includeAllResiduesWithinVector = _struct_.includeAllResiduesWithinVector; ////vector<AllResiduesWithin>
// _wrap_->includeNonBondAtomInBiopolymerVector = _struct_.includeNonBondAtomInBiopolymerVector; ////vector<IncludeNonBondAtomInBiopolymerStruct>
// _wrap_->waterDropletAboutResidueVector = _struct_.waterDropletAboutResidueVector; ////vector <WaterDropletAboutResidueStruct>
// _wrap_->mobilizerDomainsInterfaceVector = _struct_.mobilizerDomainsInterfaceVector; ////vector<MobilizerDomainsInterface>
// void removeBasePairsInRigidStretch ();
// _wrap_->() = _struct_.(); ////// // void initializeDefaults
// void printAllSettings ( ostream & myOstream = std::cout, String remarkString = "") ;
// _wrap_->"") = _struct_.""); ////// void printAllSettings ( ostream & myOstream = std::cout, String remarkString =
// void removeNonPriorityBasePairs (int priorityLevel);
// _wrap_->priorityLevel) = _struct_.priorityLevel); ////// void removeNonPriorityBasePairs (int
// //int getFirstResidueNumbers(const String myChainId) const ;
// _wrap_->const = _struct_.const; ////// // int getNumBasePairs()
// // int getProteinFirstResidueNumbers(const String myProteinChainId) const ;
// //int getBasePriority(int baseResidueNumber,String baseChain, String basePairingEdge) const ;
// // int getNumBasePairs() const;
// void updateBasePair(int index,
// String ch1, int res1, String edge1,
// String ch2, int res2, String edge2,
// String orient);
// void updateMobilizerStretch(int index,
// String chainId,
// int startRes,
// int endRes,
// String bondMobility);
// void addAllResiduesWithin(String chainID, int resID, double radius);
// _wrap_->radius) = _struct_.radius); ////// void updateAllResiduesWithin(int index, String chainID, int resID, double
// void updateAllResiduesWithin(int index, String chainID, int resID, double radius);
// void deleteAllResiduesWithin(int index);
// _wrap_->index) = _struct_.index); ////// void deleteIncludeAllNonBondAtomsInResidue(int
// void updateIncludeAllNonBondAtomsInResidue(int index, String chainID, int resID);
// _wrap_->resID) = _struct_.resID); ////// void updateIncludeAllNonBondAtomsInResidue(int index, String chainID, int
// void deleteIncludeAllNonBondAtomsInResidue(int index);
// //int calcHighestPriority();
// _wrap_->calcHighestPriority() = _struct_.calcHighestPriority(); ////// //int
// //int calcLowestBondingResidue(const String myChainId) ;
// _wrap_->myChainId) = _struct_.myChainId); ////// //bool chainIsMonoAtoms(String
// //int calcHighestBondingResidue(const String myChainId);
// void setLeontisWesthofBondRowIndex();
// _wrap_->setLeontisWesthofBondRowIndex() = _struct_.setLeontisWesthofBondRowIndex(); ////// void
// void parameterStringInterpreter(const String & paramstr);
// _wrap_->paramstr) = _struct_.paramstr); ////// void parameterStringInterpreter(const String &
// void parameterStringInterpreter(const ParameterStringClass & parameterStringClass,
// const int readStage = 0,
// const bool readAtOneStageOnly = false,
// const bool readOnlyUntilStage = false,
// const bool readExcept = false);
// void initializeFromFileOnly(const char * parameterFileName = "./commands.dat" ) ;
// void setFirstAndLastStage(const char * parameterFileName = "./commands.dat" ) ;
// void loadSequencesFromPdb(const char * pdbFileName);
// _wrap_->pdbFileName) = _struct_.pdbFileName); ////// void loadSequencesFromPdb(const char *
// //void printRigidSegments();
// _wrap_->printRigidSegments() = _struct_.printRigidSegments(); ////// //void
// // void printBasePairs();
// _wrap_->printBasePairs() = _struct_.printBasePairs(); ////// // void
// // void printBaseAssignments();
// _wrap_->printBaseAssignments() = _struct_.printBaseAssignments(); ////// // void
// void postInitialize();
// _wrap_->postInitialize() = _struct_.postInitialize(); ////// void
// void clearContainers();
// _wrap_->clearContainers() = _struct_.clearContainers(); ////// void
// void clearBiopolymers();
// _wrap_->clearBiopolymers() = _struct_.clearBiopolymers(); ////// void
// void clearForces();
// _wrap_->clearForces() = _struct_.clearForces(); ////// void
// void clearConstraints();
// _wrap_->clearConstraints() = _struct_.clearConstraints(); ////// void
// // void initializeDefaults ();
// void initializeDefaults(const char * leontisWesthofInFileName = "./parameters.csv");
// _wrap_->"./parameters.csv") = _struct_."./parameters.csv"); ////// void initializeDefaults(const char * leontisWesthofInFileName =
// void initialize(const char * parameterFileName = "./commands.dat" );
// //bool chainIsBiopolymer(String myChainId );
// //bool chainIsMonoAtoms(String myChainId);
// //int getChainIndex(String myChainId , vector<Biopolymer> & tempChain);
// _wrap_->tempChain) = _struct_.tempChain); ////// //int getChainIndex(String myChainId , vector<Biopolymer> &
// _wrap_->myMonoAtomsContainer = _struct_.myMonoAtomsContainer; ////MonoAtomsContainer
// //variables for internal use only:
// int r;
// int ti;
// int gcsfi;
// int gvsfi;
// int d;
// char * s;
// //int numChains ;
// //int numProteinChains ;
// //int prioritize ;
// //temperature = 300;
// //outQVectorFileName;
// //firstStage = 1;
// //lastStage = 0;// calcHighestPriority();
// _wrap_->1 = _struct_.1; //////dutyCycle =
// _wrap_->0 = _struct_.0; //////priority =
}
void updateParameterReader(ParameterReader_wrapper * _wrap_, ParameterReader & _struct_){
// ParameterReader(const ParameterReader &);
// ParameterReader & operator = (const ParameterReader &);
// _struct_.&) = _wrap_->&); ////// ParameterReader & operator = (const ParameterReader
// ParameterReader();
// _struct_.ParameterReader() = _wrap_->ParameterReader(); //////
// _struct_.additionalCovalentBondVector = _wrap_->additionalCovalentBondVector; ////vector<CovalentBondClass>
// _struct_.includeIntraChainInterfaceVector = _wrap_->includeIntraChainInterfaceVector; ////vector<IncludeIntraChainInterface>
// _struct_.basePairContainer = _wrap_->basePairContainer; ////BasePairContainer
// _struct_.basePairPartners = _wrap_->basePairPartners; ////map<const ChainResidueIndex, BasePairPartner,twoIndexCmp>
// _struct_.Repel.h: = _wrap_->Repel.h:; ////// variables previously declared and initialized in
_struct_.addAllAtomSterics = _wrap_->addAllAtomSterics; //bool
_struct_.addAllHeavyAtomSterics = _wrap_->addAllHeavyAtomSterics; //bool
_struct_.addBackboneOxygenForces = _wrap_->addBackboneOxygenForces; //bool
_struct_.addProteinBackboneSterics = _wrap_->addProteinBackboneSterics; //bool
_struct_.addRNABackboneSterics = _wrap_->addRNABackboneSterics; //bool
_struct_.addSelectedAtoms = _wrap_->addSelectedAtoms; //bool
_struct_.addTestSpring = _wrap_->addTestSpring; //bool
_struct_.applyC1pSprings = _wrap_->applyC1pSprings; //bool
_struct_.calcBaseBodyFramesAtEveryTimeStep = _wrap_->calcBaseBodyFramesAtEveryTimeStep; //int
_struct_.calcEnergy = _wrap_->calcEnergy; //bool
_struct_.totalEnergy = _wrap_->totalEnergy; //double
_struct_.potentialEnergy = _wrap_->potentialEnergy; //double
_struct_.kineticEnergy = _wrap_->kineticEnergy; //double
_struct_.checkSatisfied = _wrap_->checkSatisfied; //bool
// _struct_.constrainRigidSegments = _wrap_->constrainRigidSegments; //////bool
_struct_.constraintTolerance = _wrap_->constraintTolerance; //double
_struct_.guessCoordinates = _wrap_->guessCoordinates; //bool
_struct_.cutoffRadius = _wrap_->cutoffRadius; //double
_struct_.cutoffAngle = _wrap_->cutoffAngle; //double
_struct_.densityAtomFraction = _wrap_->densityAtomFraction; //double
_struct_.densityFileName = String(_wrap_->densityFileName); //String
_struct_.electroDensityFileName = String(_wrap_->electroDensityFileName); //String
_struct_.densityForceConstant = _wrap_->densityForceConstant; //double
_struct_.electroDensityForceConstant = _wrap_->electroDensityForceConstant; //double
// _struct_.densityMapActivate = _wrap_->densityMapActivate; //////bool
_struct_.excludedVolumeStiffness = _wrap_->excludedVolumeStiffness; //double
// _struct_.firstResidueMobilizerType = _wrap_->firstResidueMobilizerType; //////String
_struct_.firstStage = _wrap_->firstStage; //int
_struct_.fitDefaultTolerance = _wrap_->fitDefaultTolerance; //double
_struct_.globalAmberImproperTorsionScaleFactor = _wrap_->globalAmberImproperTorsionScaleFactor; //double
_struct_.globalBondBendScaleFactor = _wrap_->globalBondBendScaleFactor; //double
_struct_.globalBondStretchScaleFactor = _wrap_->globalBondStretchScaleFactor; //double
_struct_.globalBondTorsionScaleFactor = _wrap_->globalBondTorsionScaleFactor; //double
_struct_.globalCoulombScaleFactor = _wrap_->globalCoulombScaleFactor; //double
_struct_.globalGbsaScaleFactor = _wrap_->globalGbsaScaleFactor; //double
_struct_.globalVdwScaleFactor = _wrap_->globalVdwScaleFactor; //double
_struct_.hardSphereStiffnessMultiplier = _wrap_->hardSphereStiffnessMultiplier; //double
_struct_.inQVectorFileName = String(_wrap_->inQVectorFileName); //String
_struct_.initialSeparation = _wrap_->initialSeparation; //double
_struct_.integratorAccuracy = _wrap_->integratorAccuracy; //double
_struct_.integratorStepSize = _wrap_->integratorStepSize; //double
_struct_.integratorType = String(_wrap_->integratorType); //String
_struct_.kbBackboneTorsionGlobalScaleFactor = _wrap_->kbBackboneTorsionGlobalScaleFactor; //double
_struct_.lastStage = _wrap_->lastStage; //int
_struct_.leontisWesthofInFileName = String(_wrap_->leontisWesthofInFileName); //String
_struct_.loadTinkerParameterFile = _wrap_->loadTinkerParameterFile; //bool
_struct_.outQVectorFileName = String(_wrap_->outQVectorFileName); //String
_struct_.magnesiumIonChainId = String(_wrap_->magnesiumIonChainId); //String
_struct_.magnesiumIonRadius = _wrap_->magnesiumIonRadius; //double
_struct_.matchDefaultSkipTopLevelTransform = _wrap_->matchDefaultSkipTopLevelTransform; //int
_struct_.matchHydrogenAtomLocations = _wrap_->matchHydrogenAtomLocations; //bool
_struct_.matchPurineN1AtomLocations = _wrap_->matchPurineN1AtomLocations; //bool
_struct_.matchProteinCarboxylOxygenLocations = _wrap_->matchProteinCarboxylOxygenLocations; //bool
_struct_.matchExact = _wrap_->matchExact; //bool
_struct_.matchIdealized = _wrap_->matchIdealized; //bool
_struct_.matchOptimize = _wrap_->matchOptimize; //bool
_struct_.matchingMinimizerTolerance = _wrap_->matchingMinimizerTolerance; //double
_struct_.numReportingIntervals = _wrap_->numReportingIntervals; //int
_struct_.minimize = _wrap_->minimize; //int
_struct_.monteCarloRun = _wrap_->monteCarloRun; //int
_struct_.monteCarloTemperature = _wrap_->monteCarloTemperature; //double
_struct_.monteCarloTemperatureIncrement = _wrap_->monteCarloTemperatureIncrement; //double
_struct_.nastGlobalBondTorsionScaleFactor = _wrap_->nastGlobalBondTorsionScaleFactor; //double
_struct_.noseHooverTime = _wrap_->noseHooverTime; //double
_struct_.numMagnesiumIons = _wrap_->numMagnesiumIons; //int
_struct_.outMonteCarloFileName = String(_wrap_->outMonteCarloFileName); //String
_struct_.outTrajectoryFileName = String(_wrap_->outTrajectoryFileName); //String
// _struct_.physicsWhereYouWantIt = _wrap_->physicsWhereYouWantIt; //////bool
_struct_.physicsRadius = _wrap_->physicsRadius; //float
_struct_.piecewiseRigidify = _wrap_->piecewiseRigidify; //bool
_struct_.planarityThreshold = _wrap_->planarityThreshold; //double
_struct_.potentialType = String(_wrap_->potentialType); //String
_struct_.prioritize = _wrap_->prioritize; //bool
_struct_.proteinCapping = _wrap_->proteinCapping; //bool
_struct_.excludedVolumeRadius = _wrap_->excludedVolumeRadius; //double
_struct_.readInQVector = _wrap_->readInQVector; //int
_struct_.readPreviousFrameFile = _wrap_->readPreviousFrameFile; //bool
_struct_.readMagnesiumPositionsFromFile = _wrap_->readMagnesiumPositionsFromFile; //int
_struct_.removeRigidBodyMomentum = _wrap_->removeRigidBodyMomentum; //bool
_struct_.removeMomentumPeriod = _wrap_->removeMomentumPeriod; //double
_struct_.reportingInterval = _wrap_->reportingInterval; //double
_struct_.restrainingForceConstant = _wrap_->restrainingForceConstant; //double
_struct_.restrainingTorqueConstant = _wrap_->restrainingTorqueConstant; //double
_struct_.rigidifyFormedHelices = _wrap_->rigidifyFormedHelices; //bool
_struct_.rigidifyTermini = _wrap_->rigidifyTermini; //int
_struct_.satisfiedBasePairs = _wrap_->satisfiedBasePairs; //int
_struct_.unSatisfiedBasePairs = _wrap_->unSatisfiedBasePairs; //int
_struct_.scrubberPeriod = _wrap_->scrubberPeriod; //double
_struct_.safeParameters = _wrap_->safeParameters; //bool
// _struct_.setChiBondAnti = _wrap_->setChiBondAnti; //////int
_struct_.setChiBondMobility = _wrap_->setChiBondMobility; //int
// _struct_.setDefaultMDParameters = _wrap_->setDefaultMDParameters; //////int
_struct_.setDefaultStructurePredictionParameters = _wrap_->setDefaultStructurePredictionParameters; //int
_struct_.setDefaultThreadingParameters = _wrap_->setDefaultThreadingParameters; //int
_struct_.setForceAndStericScrubber = _wrap_->setForceAndStericScrubber; //bool
_struct_.setForceScrubber = _wrap_->setForceScrubber; //bool
_struct_.setHelicalStacking = _wrap_->setHelicalStacking; //bool
_struct_.setInitialVelocities = _wrap_->setInitialVelocities; //bool
_struct_.setLoopBondMobility = _wrap_->setLoopBondMobility; //bool
_struct_.setOverallBondMobility = _wrap_->setOverallBondMobility; //bool
_struct_.setRemoveBasePairsInRigidStretch = _wrap_->setRemoveBasePairsInRigidStretch; //bool
_struct_.setRepulsiveForce = _wrap_->setRepulsiveForce; //bool
_struct_.setTemperature = _wrap_->setTemperature; //bool
_struct_.smallGroupInertiaMultiplier = _wrap_->smallGroupInertiaMultiplier; //double
_struct_.stackAllHelicalResidues = _wrap_->stackAllHelicalResidues; //bool
_struct_.thermostatType = String(_wrap_->thermostatType); //String
_struct_.tinkerParameterFileName = String(_wrap_->tinkerParameterFileName); //String
_struct_.twoTransformForceMultiplier = _wrap_->twoTransformForceMultiplier; //double
_struct_.useFixedStepSize = _wrap_->useFixedStepSize; //bool
_struct_.useMultithreadedComputation = _wrap_->useMultithreadedComputation; //bool
_struct_.useOpenMMAcceleration = _wrap_->useOpenMMAcceleration; //bool
_struct_.vanderWallSphereRadius = _wrap_->vanderWallSphereRadius; //double
_struct_.velocityRescalingInterval = _wrap_->velocityRescalingInterval; //double
_struct_.verbose = _wrap_->verbose; //bool
_struct_.vmdOutput = _wrap_->vmdOutput; //int
_struct_.waterDropletMake = _wrap_->waterDropletMake; //bool
_struct_.waterDropletRadius = _wrap_->waterDropletRadius; //double
_struct_.waterDropletX = _wrap_->waterDropletX; //double
_struct_.waterDropletY = _wrap_->waterDropletY; //double
_struct_.waterDropletZ = _wrap_->waterDropletZ; //double
_struct_.waterInertiaMultiplier = _wrap_->waterInertiaMultiplier; //double
_struct_.weldToGround = _wrap_->weldToGround; //bool
_struct_.wkdpGlobalBondTorsionScaleFactor = _wrap_->wkdpGlobalBondTorsionScaleFactor; //double
_struct_.writeCoordinates = _wrap_->writeCoordinates; //bool
_struct_.writeDoublePrecisionTrajectories = _wrap_->writeDoublePrecisionTrajectories; //bool
_struct_.writeFrameFile = _wrap_->writeFrameFile; //bool
_struct_.writeLastFrameFile = _wrap_->writeLastFrameFile; //bool
_struct_.workingDirectory = String(_wrap_->workingDirectory); //String
_struct_.detectConvergence = _wrap_->detectConvergence; //bool
_struct_.converged = _wrap_->converged; //bool
_struct_.convergenceTimeout = _wrap_->convergenceTimeout; //int
_struct_.convergenceEpsilon = _wrap_->convergenceEpsilon; //double
// _struct_.helixBondMobility = _wrap_->helixBondMobility; ////BondMobility::Mobility
// _struct_.loopBondMobility = _wrap_->loopBondMobility; ////BondMobility::Mobility
// _struct_.overallBondMobility = _wrap_->overallBondMobility; ////BondMobility::Mobility
// _struct_.chiBondMobility = _wrap_->chiBondMobility; ////BondMobility::Mobility
// _struct_.qVector = _wrap_->qVector; ////Vector
_struct_.lastFrameFileName = String(_wrap_->lastFrameFileName); //String
_struct_.previousFrameFileName = String(_wrap_->previousFrameFileName); //String
// _struct_.myLeontisWesthofClass = _wrap_->myLeontisWesthofClass; ////LeontisWesthofClass
_struct_.enforceParallelness = _wrap_->enforceParallelness; //int
// _struct_.Repel.h = _wrap_->Repel.h; ////// end of variables improted from
_struct_.sequence = String(_wrap_->sequence); //String
_struct_.proteinSequence = String(_wrap_->proteinSequence); //String
_struct_.coarseNucleicAcidSequence = String(_wrap_->coarseNucleicAcidSequence); //String
// _struct_.numChains = _wrap_->numChains; //////int
_struct_.numFirstResidues = _wrap_->numFirstResidues; //int
_struct_.numResetBases = _wrap_->numResetBases; //int
_struct_.numProteinFirstResidues = _wrap_->numProteinFirstResidues; //int
_struct_.numProteinChains = _wrap_->numProteinChains; //int
_struct_.numTemperatures = _wrap_->numTemperatures; //int
_struct_.numGlobalCoulombScaleFactors = _wrap_->numGlobalCoulombScaleFactors; //int
_struct_.numGlobalVdwScaleFactors = _wrap_->numGlobalVdwScaleFactors; //int
// _struct_.numDutyCycles = _wrap_->numDutyCycles; //////int
_struct_.temperature = _wrap_->temperature; //double
_struct_.dutyCycle = _wrap_->dutyCycle; //double
_struct_.periodicallyUpdateParameters = _wrap_->periodicallyUpdateParameters; //int
_struct_.currentStage = _wrap_->currentStage; //int
_struct_.priority = _wrap_->priority; //int
// _struct_.biopolymerVector = _wrap_->biopolymerVector; //////vector<Biopolymer>
// _struct_.chainId = _wrap_->chainId; //////vector<String>
// _struct_.residueNumber = _wrap_->residueNumber; ////vector<int>
// _struct_.residueNumberTwo = _wrap_->residueNumberTwo; ////map<const ChainResidueIndex, int,twoIndexCmp>
// _struct_.temperatureArray = _wrap_->temperatureArray; //////vector<double>
// _struct_.temperaturePriority = _wrap_->temperaturePriority; //////vector<int>
// _struct_.dutyCycleArray = _wrap_->dutyCycleArray; //////vector<double>
// _struct_.dutyCyclePriority = _wrap_->dutyCyclePriority; //////vector<int>
// _struct_.globalCoulombScaleFactorArray = _wrap_->globalCoulombScaleFactorArray; /////*vector<double>
// _struct_.globalCoulombScaleFactorPriority = _wrap_->globalCoulombScaleFactorPriority; ////vector<int>
// _struct_.globalVdwScaleFactorArray = _wrap_->globalVdwScaleFactorArray; ////vector<double>
// _struct_.globalVdwScaleFactorPriority = _wrap_->globalVdwScaleFactorPriority; ////vector<int>
// _struct_._leontisWesthofClass = _wrap_->_leontisWesthofClass; ////LeontisWesthofClass
// _struct_.userVariables = _wrap_->userVariables; ////mutable map<const String,double>
// _struct_.myDensityMap = _wrap_->myDensityMap; ////DensityMap
// _struct_.myElectroDensityMap = _wrap_->myElectroDensityMap; ////DensityMap
// _struct_.mobilizerContainer = _wrap_->mobilizerContainer; ////MobilizerContainer
// _struct_.physicsContainer = _wrap_->physicsContainer; ////PhysicsContainer
// _struct_.constraintToGroundContainer = _wrap_->constraintToGroundContainer; ////ConstraintToGroundContainer
// _struct_.displacementContainer = _wrap_->displacementContainer; ////DisplacementContainer
// _struct_.atomSpringContainer = _wrap_->atomSpringContainer; ////AtomSpringContainer
// _struct_.myBiopolymerClassContainer = _wrap_->myBiopolymerClassContainer; ////BiopolymerClassContainer
// _struct_.moleculeClassContainer = _wrap_->moleculeClassContainer; ////MoleculeClassContainer
// _struct_.waterDropletContainer = _wrap_->waterDropletContainer; ////WaterDropletContainer
// _struct_.proteinSequences = _wrap_->proteinSequences; ////map<const String,String>
// _struct_.coarseNucleicAcidSequences = _wrap_->coarseNucleicAcidSequences; ////map<const String,String>
// _struct_.numRigidSegments = _wrap_->numRigidSegments; ////map<const String, int>
// _struct_.firstResidueNumbersIterator = _wrap_->firstResidueNumbersIterator; ////map<const String,int>::iterator
// //void addRingClosingBond(const String chainID, ResidueID residueID1, String atomName1,String bondCenterName1, ResidueID residueID2, String atomName2,String bondCenterName2);
// _struct_.bondCenterName2) = _wrap_->bondCenterName2); ////// //void addRingClosingBond(const String chainID, ResidueID residueID1, String atomName1,String bondCenterName1, ResidueID residueID2, String atomName2,String
// void addC1pSprings (LeontisWesthofClass myLeontisWesthofClass);
// _struct_.myLeontisWesthofClass) = _wrap_->myLeontisWesthofClass); ////// void addC1pSprings (LeontisWesthofClass
// void applyAtomSprings (SimbodyMatterSubsystem & matter, GeneralForceSubsystem & forces);
// _struct_.forces) = _wrap_->forces); ////// void applyAtomSprings (SimbodyMatterSubsystem & matter, GeneralForceSubsystem &
// void configureDumm( DuMMForceFieldSubsystem & dumm);
// _struct_.dumm) = _wrap_->dumm); ////// void configureDumm( DuMMForceFieldSubsystem &
// static double myAtoF(map<const String,double> myUserVariables,const char* value );
// _struct_.) = _wrap_->); ////// //bool chainIsBiopolymer(String myChainId
// static bool aToBool( const String& name, const char* value );
// static bool compareUpper( const String& param, const char* symbol );
// _struct_.baseOperationVector = _wrap_->baseOperationVector; ////vector<BasePair>
// _struct_.contactContainer = _wrap_->contactContainer; ////ContactContainer
// _struct_.densityContainer = _wrap_->densityContainer; ////DensityContainer
// _struct_.electroDensityContainer = _wrap_->electroDensityContainer; ////DensityContainer
// _struct_.singleBondMobilityVector = _wrap_->singleBondMobilityVector; ////vector<SingleBondMobility>
// _struct_.basePairPartnerVector = _wrap_->basePairPartnerVector; ////vector<BasePairPartner>
// _struct_.includeAllNonBondAtomsInResidueVector = _wrap_->includeAllNonBondAtomsInResidueVector; //////vector<IncludeAllNonBondAtomsInResidue>
// _struct_.includeAllResiduesWithinVector = _wrap_->includeAllResiduesWithinVector; ////vector<AllResiduesWithin>
// _struct_.includeNonBondAtomInBiopolymerVector = _wrap_->includeNonBondAtomInBiopolymerVector; ////vector<IncludeNonBondAtomInBiopolymerStruct>
// _struct_.waterDropletAboutResidueVector = _wrap_->waterDropletAboutResidueVector; ////vector <WaterDropletAboutResidueStruct>
// _struct_.mobilizerDomainsInterfaceVector = _wrap_->mobilizerDomainsInterfaceVector; ////vector<MobilizerDomainsInterface>
// void removeBasePairsInRigidStretch ();
// _struct_.() = _wrap_->(); ////// // void initializeDefaults
// void printAllSettings ( ostream & myOstream = std::cout, String remarkString = "") ;
// _struct_."") = _wrap_->""); ////// void printAllSettings ( ostream & myOstream = std::cout, String remarkString =
// void removeNonPriorityBasePairs (int priorityLevel);
// _struct_.priorityLevel) = _wrap_->priorityLevel); ////// void removeNonPriorityBasePairs (int
// //int getFirstResidueNumbers(const String myChainId) const ;
// _struct_.const = _wrap_->const; ////// // int getNumBasePairs()
// // int getProteinFirstResidueNumbers(const String myProteinChainId) const ;
// //int getBasePriority(int baseResidueNumber,String baseChain, String basePairingEdge) const ;
// // int getNumBasePairs() const;
// void updateBasePair(int index,
// String ch1, int res1, String edge1,
// String ch2, int res2, String edge2,
// String orient);
// void updateMobilizerStretch(int index,
// String chainId,
// int startRes,
// int endRes,
// String bondMobility);
// void addAllResiduesWithin(String chainID, int resID, double radius);
// _struct_.radius) = _wrap_->radius); ////// void updateAllResiduesWithin(int index, String chainID, int resID, double
// void updateAllResiduesWithin(int index, String chainID, int resID, double radius);
// void deleteAllResiduesWithin(int index);
// _struct_.index) = _wrap_->index); ////// void deleteIncludeAllNonBondAtomsInResidue(int
// void updateIncludeAllNonBondAtomsInResidue(int index, String chainID, int resID);
// _struct_.resID) = _wrap_->resID); ////// void updateIncludeAllNonBondAtomsInResidue(int index, String chainID, int
// void deleteIncludeAllNonBondAtomsInResidue(int index);
// //int calcHighestPriority();
// _struct_.calcHighestPriority() = _wrap_->calcHighestPriority(); ////// //int
// //int calcLowestBondingResidue(const String myChainId) ;
// _struct_.myChainId) = _wrap_->myChainId); ////// //bool chainIsMonoAtoms(String
// //int calcHighestBondingResidue(const String myChainId);
// void setLeontisWesthofBondRowIndex();
// _struct_.setLeontisWesthofBondRowIndex() = _wrap_->setLeontisWesthofBondRowIndex(); ////// void
// void parameterStringInterpreter(const String & paramstr);
// _struct_.paramstr) = _wrap_->paramstr); ////// void parameterStringInterpreter(const String &
// void parameterStringInterpreter(const ParameterStringClass & parameterStringClass,
// const int readStage = 0,
// const bool readAtOneStageOnly = false,
// const bool readOnlyUntilStage = false,
// const bool readExcept = false);
// void initializeFromFileOnly(const char * parameterFileName = "./commands.dat" ) ;
// void setFirstAndLastStage(const char * parameterFileName = "./commands.dat" ) ;
// void loadSequencesFromPdb(const char * pdbFileName);
// _struct_.pdbFileName) = _wrap_->pdbFileName); ////// void loadSequencesFromPdb(const char *
// //void printRigidSegments();
// _struct_.printRigidSegments() = _wrap_->printRigidSegments(); ////// //void
// // void printBasePairs();
// _struct_.printBasePairs() = _wrap_->printBasePairs(); ////// // void
// // void printBaseAssignments();
// _struct_.printBaseAssignments() = _wrap_->printBaseAssignments(); ////// // void
// void postInitialize();
// _struct_.postInitialize() = _wrap_->postInitialize(); ////// void
// void clearContainers();
// _struct_.clearContainers() = _wrap_->clearContainers(); ////// void
// void clearBiopolymers();
// _struct_.clearBiopolymers() = _wrap_->clearBiopolymers(); ////// void
// void clearForces();
// _struct_.clearForces() = _wrap_->clearForces(); ////// void
// void clearConstraints();
// _struct_.clearConstraints() = _wrap_->clearConstraints(); ////// void
// // void initializeDefaults ();
// void initializeDefaults(const char * leontisWesthofInFileName = "./parameters.csv");
// _struct_."./parameters.csv") = _wrap_->"./parameters.csv"); ////// void initializeDefaults(const char * leontisWesthofInFileName =
// void initialize(const char * parameterFileName = "./commands.dat" );
// //bool chainIsBiopolymer(String myChainId );
// //bool chainIsMonoAtoms(String myChainId);
// //int getChainIndex(String myChainId , vector<Biopolymer> & tempChain);
// _struct_.tempChain) = _wrap_->tempChain); ////// //int getChainIndex(String myChainId , vector<Biopolymer> &
// _struct_.myMonoAtomsContainer = _wrap_->myMonoAtomsContainer; ////MonoAtomsContainer
// //variables for internal use only:
// int r;
// int ti;
// int gcsfi;
// int gvsfi;
// int d;
// char * s;
// //int numChains ;
// //int numProteinChains ;
// //int prioritize ;
// //temperature = 300;
// //outQVectorFileName;
// //firstStage = 1;
// //lastStage = 0;// calcHighestPriority();
// _struct_.1 = _wrap_->1; //////dutyCycle =
// _struct_.0 = _wrap_->0; //////priority =
}
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