src/optimization/PotentialEnergyObjectiveFunction.cpp

/*
 * Copyright (c) 2012 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, 234107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */

#include "optimization/PotentialEnergyObjectiveFunction.hpp"

namespace OpenMD{

  PotentialEnergyObjectiveFunction::PotentialEnergyObjectiveFunction(SimInfo* info, ForceManager* forceMan)
    : info_(info), forceMan_(forceMan), thermo(info) {   
    shake_ = new Shake(info_);    
  }
  

  
  RealType PotentialEnergyObjectiveFunction::value(const DynamicVector<RealType>& x) {
    setCoor(x);
    shake_->constraintR();
    forceMan_->calcForces();
    shake_->constraintF();
    return thermo.getPotential();
  }
  
  void PotentialEnergyObjectiveFunction::gradient(DynamicVector<RealType>& grad, const DynamicVector<RealType>& x) {
    
    setCoor(x);       
    shake_->constraintR();
    forceMan_->calcForces();
    shake_->constraintF();
    getGrad(grad);
  }
  
  RealType PotentialEnergyObjectiveFunction::valueAndGradient(DynamicVector<RealType>& grad,
                                                              const DynamicVector<RealType>& x) {
    setCoor(x);
    shake_->constraintR();
    forceMan_->calcForces();
    shake_->constraintF();
    getGrad(grad); 
    return thermo.getPotential();
  }
  
  void PotentialEnergyObjectiveFunction::setCoor(const DynamicVector<RealType> &x) const {
    Vector3d position;
    Vector3d eulerAngle;
    SimInfo::MoleculeIterator i;
    Molecule::IntegrableObjectIterator  j;
    Molecule* mol;
    StuntDouble* sd;    
    int index = 0;
    
    for (mol = info_->beginMolecule(i); mol != NULL; 
         mol = info_->nextMolecule(i)) {

      for (sd = mol->beginIntegrableObject(j);  sd != NULL;
           sd = mol->nextIntegrableObject(j)) {
        
        position[0] = x[index++];
        position[1] = x[index++];
        position[2] = x[index++];
        
        sd->setPos(position);
        
        if (sd->isDirectional()) {
          eulerAngle[0] = x[index++];
          eulerAngle[1] = x[index++];
          eulerAngle[2] = x[index++];
          
          sd->setEuler(eulerAngle);

          if (sd->isRigidBody()) {
            RigidBody* rb = static_cast<RigidBody*>(sd);
            rb->updateAtoms();
          }        

        }
      }
    }    
  }
  
  void PotentialEnergyObjectiveFunction::getGrad(DynamicVector<RealType> &grad) {
    SimInfo::MoleculeIterator i;
    Molecule::IntegrableObjectIterator  j;
    Molecule* mol;
    StuntDouble* sd;    
    std::vector<RealType> myGrad;
    
    int index = 0;
    
    for (mol = info_->beginMolecule(i); mol != NULL; 
         mol = info_->nextMolecule(i)) {

      for (sd = mol->beginIntegrableObject(j); sd != NULL;
           sd = mol->nextIntegrableObject(j)) {        

        myGrad = sd->getGrad();

        for (size_t k = 0; k < myGrad.size(); ++k) {   
          grad[index++] = myGrad[k];
        }

      }            
    }         
  }

  DynamicVector<RealType> PotentialEnergyObjectiveFunction::setInitialCoords() {
    SimInfo::MoleculeIterator i;
    Molecule::IntegrableObjectIterator  j;
    Molecule* mol;
    StuntDouble* sd;    

    Vector3d pos;
    Vector3d eulerAngle;
    
    DynamicVector<RealType> xinit(info_->getNdfLocal(), 0.0);

    int index = 0;
    
    for (mol = info_->beginMolecule(i); mol != NULL; 
         mol = info_->nextMolecule(i)) {

      for (sd = mol->beginIntegrableObject(j);  sd != NULL;
           sd = mol->nextIntegrableObject(j)) {        

        pos = sd->getPos();

        xinit[index++] = pos[0];
        xinit[index++] = pos[1];
        xinit[index++] = pos[2];
                
        if (sd->isDirectional()) {
          eulerAngle = sd->getEuler();
          xinit[index++] = eulerAngle[0];
          xinit[index++] = eulerAngle[1];
          xinit[index++] = eulerAngle[2];          
        }

      }
    }
    return xinit;
  }
}
Revision:	1879
Committed:	Sun Jun 16 15:15:42 2013 UTC (12 years, 4 months ago) by gezelter
File size:	5938 byte(s)
Log Message:	MERGE OpenMD development 1783:1878 into trunk
#	Content
1	/*
2	* Copyright (c) 2012 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, 234107 (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
43	#include "optimization/PotentialEnergyObjectiveFunction.hpp"
44
45	namespace OpenMD{
46
47	PotentialEnergyObjectiveFunction::PotentialEnergyObjectiveFunction(SimInfo* info, ForceManager* forceMan)
48	: info_(info), forceMan_(forceMan), thermo(info) {
49	shake_ = new Shake(info_);
50	}
51
52
53
54	RealType PotentialEnergyObjectiveFunction::value(const DynamicVector<RealType>& x) {
55	setCoor(x);
56	shake_->constraintR();
57	forceMan_->calcForces();
58	shake_->constraintF();
59	return thermo.getPotential();
60	}
61
62	void PotentialEnergyObjectiveFunction::gradient(DynamicVector<RealType>& grad, const DynamicVector<RealType>& x) {
63
64	setCoor(x);
65	shake_->constraintR();
66	forceMan_->calcForces();
67	shake_->constraintF();
68	getGrad(grad);
69	}
70
71	RealType PotentialEnergyObjectiveFunction::valueAndGradient(DynamicVector<RealType>& grad,
72	const DynamicVector<RealType>& x) {
73	setCoor(x);
74	shake_->constraintR();
75	forceMan_->calcForces();
76	shake_->constraintF();
77	getGrad(grad);
78	return thermo.getPotential();
79	}
80
81	void PotentialEnergyObjectiveFunction::setCoor(const DynamicVector<RealType> &x) const {
82	Vector3d position;
83	Vector3d eulerAngle;
84	SimInfo::MoleculeIterator i;
85	Molecule::IntegrableObjectIterator j;
86	Molecule* mol;
87	StuntDouble* sd;
88	int index = 0;
89
90	for (mol = info_->beginMolecule(i); mol != NULL;
91	mol = info_->nextMolecule(i)) {
92
93	for (sd = mol->beginIntegrableObject(j); sd != NULL;
94	sd = mol->nextIntegrableObject(j)) {
95
96	position[0] = x[index++];
97	position[1] = x[index++];
98	position[2] = x[index++];
99
100	sd->setPos(position);
101
102	if (sd->isDirectional()) {
103	eulerAngle[0] = x[index++];
104	eulerAngle[1] = x[index++];
105	eulerAngle[2] = x[index++];
106
107	sd->setEuler(eulerAngle);
108
109	if (sd->isRigidBody()) {
110	RigidBody* rb = static_cast<RigidBody*>(sd);
111	rb->updateAtoms();
112	}
113
114	}
115	}
116	}
117	}
118
119	void PotentialEnergyObjectiveFunction::getGrad(DynamicVector<RealType> &grad) {
120	SimInfo::MoleculeIterator i;
121	Molecule::IntegrableObjectIterator j;
122	Molecule* mol;
123	StuntDouble* sd;
124	std::vector<RealType> myGrad;
125
126	int index = 0;
127
128	for (mol = info_->beginMolecule(i); mol != NULL;
129	mol = info_->nextMolecule(i)) {
130
131	for (sd = mol->beginIntegrableObject(j); sd != NULL;
132	sd = mol->nextIntegrableObject(j)) {
133
134	myGrad = sd->getGrad();
135
136	for (size_t k = 0; k < myGrad.size(); ++k) {
137	grad[index++] = myGrad[k];
138	}
139
140	}
141	}
142	}
143
144	DynamicVector<RealType> PotentialEnergyObjectiveFunction::setInitialCoords() {
145	SimInfo::MoleculeIterator i;
146	Molecule::IntegrableObjectIterator j;
147	Molecule* mol;
148	StuntDouble* sd;
149
150	Vector3d pos;
151	Vector3d eulerAngle;
152
153	DynamicVector<RealType> xinit(info_->getNdfLocal(), 0.0);
154
155	int index = 0;
156
157	for (mol = info_->beginMolecule(i); mol != NULL;
158	mol = info_->nextMolecule(i)) {
159
160	for (sd = mol->beginIntegrableObject(j); sd != NULL;
161	sd = mol->nextIntegrableObject(j)) {
162
163	pos = sd->getPos();
164
165	xinit[index++] = pos[0];
166	xinit[index++] = pos[1];
167	xinit[index++] = pos[2];
168
169	if (sd->isDirectional()) {
170	eulerAngle = sd->getEuler();
171	xinit[index++] = eulerAngle[0];
172	xinit[index++] = eulerAngle[1];
173	xinit[index++] = eulerAngle[2];
174	}
175
176	}
177	}
178	return xinit;
179	}
180	}