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/* |
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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* such damages. |
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*/ |
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#include <cmath> |
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#include "restraints/ThermoIntegrationForceManager.hpp" |
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#include "integrators/Integrator.hpp" |
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#include "math/SquareMatrix3.hpp" |
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#include "primitives/Molecule.hpp" |
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#include "utils/simError.h" |
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#include "utils/OOPSEConstant.hpp" |
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#include "utils/StringUtils.hpp" |
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#ifdef IS_MPI |
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#include <mpi.h> |
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#endif |
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namespace oopse { |
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ThermoIntegrationForceManager::ThermoIntegrationForceManager(SimInfo* info): |
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ForceManager(info){ |
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RestraintForceManager(info){ |
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currSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot(); |
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simParam = info_->getSimParams(); |
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if (simParam->haveThermIntLambda()){ |
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tIntLambda_ = simParam->getThermIntLambda(); |
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if (simParam->haveThermodynamicIntegrationLambda()){ |
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tIntLambda_ = simParam->getThermodynamicIntegrationLambda(); |
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} |
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else{ |
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tIntLambda_ = 1.0; |
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sprintf(painCave.errMsg, |
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"ThermoIntegration error: the transformation parameter (lambda) was\n" |
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"\tnot specified. OOPSE will use a default value of %f. To set\n" |
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"\tlambda, use the thermodynamicIntegrationLambda variable.\n", |
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"ThermoIntegration error: the transformation parameter\n" |
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"\t(lambda) was not specified. OOPSE will use a default\n" |
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"\tvalue of %f. To set lambda, use the \n" |
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"\tthermodynamicIntegrationLambda variable.\n", |
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tIntLambda_); |
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painCave.isFatal = 0; |
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simError(); |
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} |
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if (simParam->haveThermIntK()){ |
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tIntK_ = simParam->getThermIntK(); |
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if (simParam->haveThermodynamicIntegrationK()){ |
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tIntK_ = simParam->getThermodynamicIntegrationK(); |
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} |
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else{ |
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tIntK_ = 1.0; |
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sprintf(painCave.errMsg, |
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"ThermoIntegration Warning: the tranformation parameter exponent\n" |
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"\t(k) was not specified. OOPSE will use a default value of %f.\n" |
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"\tTo set k, use the thermodynamicIntegrationK variable.\n", |
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"ThermoIntegration Warning: the tranformation parameter\n" |
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"\texponent (k) was not specified. OOPSE will use a default\n" |
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"\tvalue of %f. To set k, use the thermodynamicIntegrationK\n" |
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"\tvariable.\n", |
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tIntK_); |
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painCave.isFatal = 0; |
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simError(); |
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} |
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if (simParam->getUseSolidThermInt()) { |
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// build a restraint object |
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restraint_ = new Restraints(info_, tIntLambda_, tIntK_); |
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} |
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// build the scaling factor used to modulate the forces and torques |
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factor_ = pow(tIntLambda_, tIntK_); |
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} |
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ThermoIntegrationForceManager::~ThermoIntegrationForceManager(){ |
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} |
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} |
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} |
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// set vraw to be the unmodulated potential |
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lrPot_ = curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL]; |
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curSnapshot->statData[Stats::VRAW] = lrPot_; |
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tempTau *= factor_; |
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curSnapshot->statData.setTau(tempTau); |
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// do crystal restraint forces for thermodynamic integration |
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if (simParam->getUseSolidThermInt()) { |
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lrPot_ += restraint_->Calc_Restraint_Forces(); |
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curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot_; |
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vHarm_ = restraint_->getVharm(); |
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curSnapshot->statData[Stats::VHARM] = vHarm_; |
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} |
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// now, on to the applied restraining potentials (if needed): |
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RealType restPot_local = 0.0; |
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RealType vHarm_local = 0.0; |
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} |
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if (simParam->getUseRestraints()) { |
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// do restraints from RestraintForceManager: |
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//restPot_local = doRestraints(1.0 - factor_); |
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restPot_local = doRestraints(1.0 - factor_); |
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vHarm_local = getUnscaledPotential(); |
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} |
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#ifdef IS_MPI |
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RealType restPot; |
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MPI::COMM_WORLD.Allreduce(&restPot_local, &restPot, 1, |
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MPI::REALTYPE, MPI::SUM); |
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MPI::COMM_WORLD.Allreduce(&vHarm_local, &vHarm_, 1, |
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MPI::REALTYPE, MPI::SUM); |
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lrPot_ += restPot; |
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#else |
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lrPot_ += restPot_local; |
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vHarm_ = vHarm_local; |
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#endif |
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// give the final values to stats |
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curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot_; |
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curSnapshot->statData[Stats::VHARM] = vHarm_; |
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} |
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} |
