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root/OpenMD/trunk/src/restraints/ThermoIntegrationForceManager.cpp
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Comparing trunk/src/restraints/ThermoIntegrationForceManager.cpp (file contents):
Revision 417 by chrisfen, Thu Mar 10 15:10:24 2005 UTC vs.
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC

# Line 1 | Line 1
1 < /*
1 > /*
2   * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3   *
4   * The University of Notre Dame grants you ("Licensee") a
# Line 6 | Line 6
6   * redistribute this software in source and binary code form, provided
7   * that the following conditions are met:
8   *
9 < * 1. Acknowledgement of the program authors must be made in any
10 < *    publication of scientific results based in part on use of the
11 < *    program.  An acceptable form of acknowledgement is citation of
12 < *    the article in which the program was described (Matthew
13 < *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14 < *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15 < *    Parallel Simulation Engine for Molecular Dynamics,"
16 < *    J. Comput. Chem. 26, pp. 252-271 (2005))
17 < *
18 < * 2. Redistributions of source code must retain the above copyright
9 > * 1. Redistributions of source code must retain the above copyright
10   *    notice, this list of conditions and the following disclaimer.
11   *
12 < * 3. Redistributions in binary form must reproduce the above copyright
12 > * 2. Redistributions in binary form must reproduce the above copyright
13   *    notice, this list of conditions and the following disclaimer in the
14   *    documentation and/or other materials provided with the
15   *    distribution.
# Line 37 | Line 28
28   * arising out of the use of or inability to use software, even if the
29   * University of Notre Dame has been advised of the possibility of
30   * such damages.
31 + *
32 + * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33 + * research, please cite the appropriate papers when you publish your
34 + * work.  Good starting points are:
35 + *                                                                      
36 + * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37 + * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38 + * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39 + * [4]  Vardeman & Gezelter, in progress (2009).                        
40   */
41  
42 < #include <cmath>
42 >
43   #include "restraints/ThermoIntegrationForceManager.hpp"
44 – #include "integrators/Integrator.hpp"
45 – #include "primitives/Molecule.hpp"
46 – #include "utils/simError.h"
47 – #include "utils/OOPSEConstant.hpp"
48 – #include "utils/StringUtils.hpp"
44  
45 < namespace oopse {
45 > #ifdef IS_MPI
46 > #include <mpi.h>
47 > #endif
48 >
49 > namespace OpenMD {
50    
51    ThermoIntegrationForceManager::ThermoIntegrationForceManager(SimInfo* info):
52 <  ForceManager(info){
52 >    RestraintForceManager(info){
53      currSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot();
54      simParam = info_->getSimParams();
55      
56 <    if (simParam->haveThermIntLambda()){
57 <      tIntLambda_ = simParam->getThermIntLambda();
56 >    if (simParam->haveThermodynamicIntegrationLambda()){
57 >      tIntLambda_ = simParam->getThermodynamicIntegrationLambda();
58      }
59      else{
60        tIntLambda_ = 1.0;
61        sprintf(painCave.errMsg,
62 <              "ThermoIntegration error: the transformation parameter (lambda) was\n"
63 <              "\tnot specified. OOPSE will use a default value of %f. To set\n"
64 <              "\tlambda, use the thermodynamicIntegrationLambda variable.\n",
62 >              "ThermoIntegration error: the transformation parameter\n"
63 >              "\t(lambda) was not specified. OpenMD will use a default\n"
64 >              "\tvalue of %f. To set lambda, use the \n"
65 >              "\tthermodynamicIntegrationLambda variable.\n",
66                tIntLambda_);
67        painCave.isFatal = 0;
68        simError();
69      }
70      
71 <    if (simParam->haveThermIntK()){
72 <      tIntK_ = simParam->getThermIntK();
71 >    if (simParam->haveThermodynamicIntegrationK()){
72 >      tIntK_ = simParam->getThermodynamicIntegrationK();
73      }
74      else{
75        tIntK_ = 1.0;
76        sprintf(painCave.errMsg,
77 <              "ThermoIntegration Warning: the tranformation parameter exponent\n"
78 <              "\t(k) was not specified. OOPSE will use a default value of %f.\n"
79 <              "\tTo set k, use the thermodynamicIntegrationK variable.\n",
77 >              "ThermoIntegration Warning: the tranformation parameter\n"
78 >              "\texponent (k) was not specified. OpenMD will use a default\n"
79 >              "\tvalue of %f. To set k, use the thermodynamicIntegrationK\n"
80 >              "\tvariable.\n",
81                tIntK_);
82        painCave.isFatal = 0;
83        simError();      
84      }
85      
85 –    if (simParam->getUseSolidThermInt()) {
86 –      // build a restraint object
87 –      restraint_ =  new Restraints(info_, tIntLambda_, tIntK_);
88 –      
89 –    }
90 –    
86      // build the scaling factor used to modulate the forces and torques
87      factor_ = pow(tIntLambda_, tIntK_);
93 –    
88    }
89    
90    ThermoIntegrationForceManager::~ThermoIntegrationForceManager(){
# Line 105 | Line 99 | namespace oopse {
99      StuntDouble* integrableObject;
100      Vector3d frc;
101      Vector3d trq;
102 +    Mat3x3d tempTau;
103      
109 –    curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
110 –    
104      // perform the standard calcForces first
105      ForceManager::calcForces(needPotential, needStress);
106      
107 +    curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
108 +
109      // now scale forces and torques of all the integrableObjects
110        
111      for (mol = info_->beginMolecule(mi); mol != NULL;
# Line 128 | Line 123 | namespace oopse {
123            integrableObject->setTrq(trq);
124          }
125        }
131 –      
132 –      // set vraw to be the unmodulated potential
133 –      lrPot_ = curSnapshot->statData[Stats::POTENTIAL_ENERGY];
134 –      curSnapshot->statData[Stats::VRAW] = lrPot_;
135 –      
136 –      // modulate the potential and update the snapshot
137 –      lrPot_ *= factor_;
138 –      curSnapshot->statData[Stats::POTENTIAL_ENERGY] = lrPot_;
126      }
127      
128 <    // do crystal restraint forces for thermodynamic integration
129 <    if (simParam->getUseSolidThermInt()) {
130 <      
144 <      lrPot_ += restraint_->Calc_Restraint_Forces();
145 <      curSnapshot->statData[Stats::POTENTIAL_ENERGY] = lrPot_;
146 <      
147 <      vHarm_ = restraint_->getVharm();
148 <      curSnapshot->statData[Stats::VHARM] = vHarm_;
149 <    }
128 >    // set vraw to be the unmodulated potential
129 >    lrPot_ = curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL];
130 >    curSnapshot->statData[Stats::VRAW] = lrPot_;
131      
132 <  }
133 <  
132 >    // modulate the potential and update the snapshot
133 >    lrPot_ *= factor_;
134 >    curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot_;
135 >    
136 >    // scale the pressure tensor
137 >    tempTau = curSnapshot->statData.getTau();
138 >    tempTau *= factor_;
139 >    curSnapshot->statData.setTau(tempTau);
140 >
141 >    // now, on to the applied restraining potentials (if needed):
142 >    RealType restPot_local = 0.0;
143 >    RealType vHarm_local = 0.0;
144 >    
145 >    if (simParam->getUseRestraints()) {
146 >      // do restraints from RestraintForceManager:
147 >      //restPot_local = doRestraints(1.0 - factor_);    
148 >      restPot_local = doRestraints(1.0 - factor_);      
149 >      vHarm_local = getUnscaledPotential();
150 >    }
151 >      
152 > #ifdef IS_MPI
153 >    RealType restPot;
154 >    MPI::COMM_WORLD.Allreduce(&restPot_local, &restPot, 1,
155 >                              MPI::REALTYPE, MPI::SUM);
156 >    MPI::COMM_WORLD.Allreduce(&vHarm_local, &vHarm_, 1,
157 >                              MPI::REALTYPE, MPI::SUM);        
158 >    lrPot_ += restPot;
159 > #else
160 >    lrPot_ += restPot_local;
161 >    vHarm_ = vHarm_local;
162 > #endif
163 >
164 >    // give the final values to stats
165 >    curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot_;
166 >    curSnapshot->statData[Stats::VHARM] = vHarm_;
167 >  }  
168   }

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