src/integrators/LangevinHullForceManager.cpp

/*
 * Copyright (c) 2008, 2009, 2010 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
#include <fstream> 
#include <iostream>
#include "integrators/LangevinHullForceManager.hpp"
#include "utils/PhysicalConstants.hpp"
#include "math/ConvexHull.hpp"
#include "math/AlphaHull.hpp"
#include "math/Triangle.hpp"
#include "math/CholeskyDecomposition.hpp"
#ifdef IS_MPI
#include <mpi.h>
#endif

namespace OpenMD {

  LangevinHullForceManager::LangevinHullForceManager(SimInfo* info) : ForceManager(info) {
    
    simParams = info->getSimParams();
    veloMunge = new Velocitizer(info);
    
    // Create Hull, Convex Hull for now, other options later.
    
    stringToEnumMap_["Convex"] = hullConvex;
    stringToEnumMap_["AlphaShape"] = hullAlphaShape;
    stringToEnumMap_["Unknown"] = hullUnknown;
    
    const std::string ht = simParams->getHULL_Method();
    
    
    
    std::map<std::string, HullTypeEnum>::iterator iter;
    iter = stringToEnumMap_.find(ht);
    hullType_ = (iter == stringToEnumMap_.end()) ? LangevinHullForceManager::hullUnknown : iter->second;
    if (hullType_ == hullUnknown) {
      std::cerr << "WARNING! Hull Type Unknown!\n";
    }
    
    switch(hullType_) {
    case hullConvex :
      surfaceMesh_ = new ConvexHull();
      break;
    case hullAlphaShape :
      surfaceMesh_ = new AlphaHull(simParams->getAlpha());
      break;
    case hullUnknown :
    default :
      break;
    }
    /* Check that the simulation has target pressure and target
       temperature set */
    
    if (!simParams->haveTargetTemp()) {
      sprintf(painCave.errMsg, 
              "LangevinHullDynamics error: You can't use the Langevin Hull integrator\n"
              "\twithout a targetTemp (K)!\n");      
      painCave.isFatal = 1;
      painCave.severity = OPENMD_ERROR;
      simError();
    } else {
      targetTemp_ = simParams->getTargetTemp();
    }
    
    if (!simParams->haveTargetPressure()) {
      sprintf(painCave.errMsg, 
              "LangevinHullDynamics error: You can't use the Langevin Hull integrator\n"
              "\twithout a targetPressure (atm)!\n");      
      painCave.isFatal = 1;
      simError();
    } else {
      // Convert pressure from atm -> amu/(fs^2*Ang)
      targetPressure_ = simParams->getTargetPressure() / 
        PhysicalConstants::pressureConvert;
    }
   
    if (simParams->getUsePeriodicBoundaryConditions()) {
      sprintf(painCave.errMsg, 
              "LangevinHullDynamics error: You can't use the Langevin Hull integrator\n"
              "\twith periodic boundary conditions!\n");    
      painCave.isFatal = 1;
      simError();
    } 
    
    if (!simParams->haveViscosity()) {
      sprintf(painCave.errMsg, 
              "LangevinHullDynamics error: You can't use the Langevin Hull integrator\n"
              "\twithout a viscosity!\n");
      painCave.isFatal = 1;
      painCave.severity = OPENMD_ERROR;
      simError();
    }else{
      viscosity_ = simParams->getViscosity();
    }
    
    dt_ = simParams->getDt();
  
    variance_ = 2.0 * PhysicalConstants::kb * targetTemp_ / dt_;

    // Build a vector of integrable objects to determine if the are
    // surface atoms
    Molecule* mol;
    StuntDouble* integrableObject;
    SimInfo::MoleculeIterator i;
    Molecule::IntegrableObjectIterator  j;

    for (mol = info_->beginMolecule(i); mol != NULL; 
         mol = info_->nextMolecule(i)) {          
      for (integrableObject = mol->beginIntegrableObject(j); 
           integrableObject != NULL;
           integrableObject = mol->nextIntegrableObject(j)) {   
        localSites_.push_back(integrableObject);
      }
    }   
  }  
   
  void LangevinHullForceManager::postCalculation(){
    SimInfo::MoleculeIterator i;
    Molecule::IntegrableObjectIterator  j;
    Molecule* mol;
    StuntDouble* integrableObject;
  
    // Compute surface Mesh
    surfaceMesh_->computeHull(localSites_);

    // Get total area and number of surface stunt doubles
    RealType area = surfaceMesh_->getArea();
    std::vector<Triangle> sMesh = surfaceMesh_->getMesh();
    int nTriangles = sMesh.size();

    // Generate all of the necessary random forces
    std::vector<Vector3d>  randNums = genTriangleForces(nTriangles, variance_);

    // Loop over the mesh faces and apply external pressure to each 
    // of the faces
    std::vector<Triangle>::iterator face;
    std::vector<StuntDouble*>::iterator vertex;
    int thisFacet = 0;
    for (face = sMesh.begin(); face != sMesh.end(); ++face){
      Triangle thisTriangle = *face;
      std::vector<StuntDouble*> vertexSDs = thisTriangle.getVertices();
      RealType thisArea = thisTriangle.getArea(); 
      Vector3d unitNormal = thisTriangle.getUnitNormal();
      //unitNormal.normalize();
      Vector3d centroid = thisTriangle.getCentroid();
      Vector3d facetVel = thisTriangle.getFacetVelocity();
      RealType thisMass = thisTriangle.getFacetMass();
      Mat3x3d hydroTensor = thisTriangle.computeHydrodynamicTensor(viscosity_);
      
      hydroTensor *= PhysicalConstants::viscoConvert;
      Mat3x3d S;
      CholeskyDecomposition(hydroTensor, S);
      
      Vector3d extPressure = -unitNormal * (targetPressure_ * thisArea) /
        PhysicalConstants::energyConvert;

      Vector3d randomForce = S * randNums[thisFacet++];
      Vector3d dragForce = -hydroTensor * facetVel;

      Vector3d langevinForce = (extPressure + randomForce + dragForce);
      
      // Apply triangle force to stuntdouble vertices
      for (vertex = vertexSDs.begin(); vertex != vertexSDs.end(); ++vertex){
        if ((*vertex) != NULL){
          Vector3d vertexForce = langevinForce / RealType(3.0);
          (*vertex)->addFrc(vertexForce);          
        }  
      }
    } 
    
    veloMunge->removeComDrift();
    veloMunge->removeAngularDrift();
    
    Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
    currSnapshot->setVolume(surfaceMesh_->getVolume());    
    ForceManager::postCalculation();   
  }
  
  
  std::vector<Vector3d> LangevinHullForceManager::genTriangleForces(int nTriangles, 
                                                             RealType variance)
  {
    
    // zero fill the random vector before starting:
    std::vector<Vector3d> gaussRand;
    gaussRand.resize(nTriangles);
    std::fill(gaussRand.begin(), gaussRand.end(), V3Zero);
    
#ifdef IS_MPI
    if (worldRank == 0) {
#endif
      for (int i = 0; i < nTriangles; i++) {
        gaussRand[i][0] = randNumGen_.randNorm(0.0, variance);
        gaussRand[i][1] = randNumGen_.randNorm(0.0, variance);
        gaussRand[i][2] = randNumGen_.randNorm(0.0, variance);
      }
#ifdef IS_MPI
    }
#endif
    
    // push these out to the other processors
    
#ifdef IS_MPI
    if (worldRank == 0) {
      MPI::COMM_WORLD.Bcast(&gaussRand[0], nTriangles*3, MPI::REALTYPE, 0);
    } else {
      MPI::COMM_WORLD.Bcast(&gaussRand[0], nTriangles*3, MPI::REALTYPE, 0);
    }
#endif
    
    return gaussRand;
  }
}
Revision:	1668
Committed:	Fri Jan 6 19:03:05 2012 UTC (13 years, 3 months ago) by gezelter
File size:	9046 byte(s)
Log Message:	Some fixes for CMake and single precision builds
#	Content
1	/*
2	* Copyright (c) 2008, 2009, 2010 The University of Notre Dame. All Rights Reserved.
3	*
4	* The University of Notre Dame grants you ("Licensee") a
5	* non-exclusive, royalty free, license to use, modify and
6	* redistribute this software in source and binary code form, provided
7	* that the following conditions are met:
8	*
9	* 1. Redistributions of source code must retain the above copyright
10	* notice, this list of conditions and the following disclaimer.
11	*
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.
16	*
17	* This software is provided "AS IS," without a warranty of any
18	* kind. All express or implied conditions, representations and
19	* warranties, including any implied warranty of merchantability,
20	* fitness for a particular purpose or non-infringement, are hereby
21	* excluded. The University of Notre Dame and its licensors shall not
22	* be liable for any damages suffered by licensee as a result of
23	* using, modifying or distributing the software or its
24	* derivatives. In no event will the University of Notre Dame or its
25	* licensors be liable for any lost revenue, profit or data, or for
26	* direct, indirect, special, consequential, incidental or punitive
27	* damages, however caused and regardless of the theory of liability,
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] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40	* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	*/
42	#include <fstream>
43	#include <iostream>
44	#include "integrators/LangevinHullForceManager.hpp"
45	#include "utils/PhysicalConstants.hpp"
46	#include "math/ConvexHull.hpp"
47	#include "math/AlphaHull.hpp"
48	#include "math/Triangle.hpp"
49	#include "math/CholeskyDecomposition.hpp"
50	#ifdef IS_MPI
51	#include <mpi.h>
52	#endif
53
54	namespace OpenMD {
55
56	LangevinHullForceManager::LangevinHullForceManager(SimInfo* info) : ForceManager(info) {
57
58	simParams = info->getSimParams();
59	veloMunge = new Velocitizer(info);
60
61	// Create Hull, Convex Hull for now, other options later.
62
63	stringToEnumMap_["Convex"] = hullConvex;
64	stringToEnumMap_["AlphaShape"] = hullAlphaShape;
65	stringToEnumMap_["Unknown"] = hullUnknown;
66
67	const std::string ht = simParams->getHULL_Method();
68
69
70
71	std::map<std::string, HullTypeEnum>::iterator iter;
72	iter = stringToEnumMap_.find(ht);
73	hullType_ = (iter == stringToEnumMap_.end()) ? LangevinHullForceManager::hullUnknown : iter->second;
74	if (hullType_ == hullUnknown) {
75	std::cerr << "WARNING! Hull Type Unknown!\n";
76	}
77
78	switch(hullType_) {
79	case hullConvex :
80	surfaceMesh_ = new ConvexHull();
81	break;
82	case hullAlphaShape :
83	surfaceMesh_ = new AlphaHull(simParams->getAlpha());
84	break;
85	case hullUnknown :
86	default :
87	break;
88	}
89	/* Check that the simulation has target pressure and target
90	temperature set */
91
92	if (!simParams->haveTargetTemp()) {
93	sprintf(painCave.errMsg,
94	"LangevinHullDynamics error: You can't use the Langevin Hull integrator\n"
95	"\twithout a targetTemp (K)!\n");
96	painCave.isFatal = 1;
97	painCave.severity = OPENMD_ERROR;
98	simError();
99	} else {
100	targetTemp_ = simParams->getTargetTemp();
101	}
102
103	if (!simParams->haveTargetPressure()) {
104	sprintf(painCave.errMsg,
105	"LangevinHullDynamics error: You can't use the Langevin Hull integrator\n"
106	"\twithout a targetPressure (atm)!\n");
107	painCave.isFatal = 1;
108	simError();
109	} else {
110	// Convert pressure from atm -> amu/(fs^2*Ang)
111	targetPressure_ = simParams->getTargetPressure() /
112	PhysicalConstants::pressureConvert;
113	}
114
115	if (simParams->getUsePeriodicBoundaryConditions()) {
116	sprintf(painCave.errMsg,
117	"LangevinHullDynamics error: You can't use the Langevin Hull integrator\n"
118	"\twith periodic boundary conditions!\n");
119	painCave.isFatal = 1;
120	simError();
121	}
122
123	if (!simParams->haveViscosity()) {
124	sprintf(painCave.errMsg,
125	"LangevinHullDynamics error: You can't use the Langevin Hull integrator\n"
126	"\twithout a viscosity!\n");
127	painCave.isFatal = 1;
128	painCave.severity = OPENMD_ERROR;
129	simError();
130	}else{
131	viscosity_ = simParams->getViscosity();
132	}
133
134	dt_ = simParams->getDt();
135
136	variance_ = 2.0 * PhysicalConstants::kb * targetTemp_ / dt_;
137
138	// Build a vector of integrable objects to determine if the are
139	// surface atoms
140	Molecule* mol;
141	StuntDouble* integrableObject;
142	SimInfo::MoleculeIterator i;
143	Molecule::IntegrableObjectIterator j;
144
145	for (mol = info_->beginMolecule(i); mol != NULL;
146	mol = info_->nextMolecule(i)) {
147	for (integrableObject = mol->beginIntegrableObject(j);
148	integrableObject != NULL;
149	integrableObject = mol->nextIntegrableObject(j)) {
150	localSites_.push_back(integrableObject);
151	}
152	}
153	}
154
155	void LangevinHullForceManager::postCalculation(){
156	SimInfo::MoleculeIterator i;
157	Molecule::IntegrableObjectIterator j;
158	Molecule* mol;
159	StuntDouble* integrableObject;
160
161	// Compute surface Mesh
162	surfaceMesh_->computeHull(localSites_);
163
164	// Get total area and number of surface stunt doubles
165	RealType area = surfaceMesh_->getArea();
166	std::vector<Triangle> sMesh = surfaceMesh_->getMesh();
167	int nTriangles = sMesh.size();
168
169	// Generate all of the necessary random forces
170	std::vector<Vector3d> randNums = genTriangleForces(nTriangles, variance_);
171
172	// Loop over the mesh faces and apply external pressure to each
173	// of the faces
174	std::vector<Triangle>::iterator face;
175	std::vector<StuntDouble*>::iterator vertex;
176	int thisFacet = 0;
177	for (face = sMesh.begin(); face != sMesh.end(); ++face){
178	Triangle thisTriangle = *face;
179	std::vector<StuntDouble*> vertexSDs = thisTriangle.getVertices();
180	RealType thisArea = thisTriangle.getArea();
181	Vector3d unitNormal = thisTriangle.getUnitNormal();
182	//unitNormal.normalize();
183	Vector3d centroid = thisTriangle.getCentroid();
184	Vector3d facetVel = thisTriangle.getFacetVelocity();
185	RealType thisMass = thisTriangle.getFacetMass();
186	Mat3x3d hydroTensor = thisTriangle.computeHydrodynamicTensor(viscosity_);
187
188	hydroTensor *= PhysicalConstants::viscoConvert;
189	Mat3x3d S;
190	CholeskyDecomposition(hydroTensor, S);
191
192	Vector3d extPressure = -unitNormal * (targetPressure_ * thisArea) /
193	PhysicalConstants::energyConvert;
194
195	Vector3d randomForce = S * randNums[thisFacet++];
196	Vector3d dragForce = -hydroTensor * facetVel;
197
198	Vector3d langevinForce = (extPressure + randomForce + dragForce);
199
200	// Apply triangle force to stuntdouble vertices
201	for (vertex = vertexSDs.begin(); vertex != vertexSDs.end(); ++vertex){
202	if ((*vertex) != NULL){
203	Vector3d vertexForce = langevinForce / RealType(3.0);
204	(*vertex)->addFrc(vertexForce);
205	}
206	}
207	}
208
209	veloMunge->removeComDrift();
210	veloMunge->removeAngularDrift();
211
212	Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
213	currSnapshot->setVolume(surfaceMesh_->getVolume());
214	ForceManager::postCalculation();
215	}
216
217
218	std::vector<Vector3d> LangevinHullForceManager::genTriangleForces(int nTriangles,
219	RealType variance)
220	{
221
222	// zero fill the random vector before starting:
223	std::vector<Vector3d> gaussRand;
224	gaussRand.resize(nTriangles);
225	std::fill(gaussRand.begin(), gaussRand.end(), V3Zero);
226
227	#ifdef IS_MPI
228	if (worldRank == 0) {
229	#endif
230	for (int i = 0; i < nTriangles; i++) {
231	gaussRand[i][0] = randNumGen_.randNorm(0.0, variance);
232	gaussRand[i][1] = randNumGen_.randNorm(0.0, variance);
233	gaussRand[i][2] = randNumGen_.randNorm(0.0, variance);
234	}
235	#ifdef IS_MPI
236	}
237	#endif
238
239	// push these out to the other processors
240
241	#ifdef IS_MPI
242	if (worldRank == 0) {
243	MPI::COMM_WORLD.Bcast(&gaussRand[0], nTriangles*3, MPI::REALTYPE, 0);
244	} else {
245	MPI::COMM_WORLD.Bcast(&gaussRand[0], nTriangles*3, MPI::REALTYPE, 0);
246	}
247	#endif
248
249	return gaussRand;
250	}
251	}