src/integrators/NPrT.cpp

/*
 * Copyright (c) 2005 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]  Vardeman & Gezelter, in progress (2009).                        
 */
 
#include "brains/SimInfo.hpp"
#include "brains/Thermo.hpp"
#include "integrators/IntegratorCreator.hpp"
#include "integrators/NPrT.hpp"
#include "primitives/Molecule.hpp"
#include "utils/PhysicalConstants.hpp"
#include "utils/simError.h"

namespace OpenMD {
  NPrT::NPrT(SimInfo* info) : NPT(info) {
    Globals* simParams = info_->getSimParams();
    if (!simParams->haveSurfaceTension()) {
      sprintf(painCave.errMsg,
              "If you use the NPT integrator, you must set tauBarostat.\n");
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal = 1;
      simError();
    } else {
      surfaceTension= simParams->getSurfaceTension()* PhysicalConstants::surfaceTensionConvert * PhysicalConstants::energyConvert;
    }

  }
  void NPrT::evolveEtaA() {
    Mat3x3d hmat = currentSnapshot_->getHmat();
    RealType hz = hmat(2, 2);
    RealType Axy = hmat(0,0) * hmat(1, 1);
    RealType sx = -hz * (press(0, 0) - targetPressure/PhysicalConstants::pressureConvert);
    RealType sy = -hz * (press(1, 1) - targetPressure/PhysicalConstants::pressureConvert);
    eta(0,0) -= dt2* Axy * (sx - surfaceTension) / (NkBT*tb2);
    eta(1,1) -= dt2* Axy * (sy - surfaceTension) / (NkBT*tb2);
    eta(2,2) += dt2 *  instaVol * (press(2, 2) - targetPressure/PhysicalConstants::pressureConvert) / (NkBT*tb2);
    oldEta = eta;  
  }

  void NPrT::evolveEtaB() {
    Mat3x3d hmat = currentSnapshot_->getHmat();
    RealType hz = hmat(2, 2);
    RealType Axy = hmat(0,0) * hmat(1, 1);
    prevEta = eta;
    RealType sx = -hz * (press(0, 0) - targetPressure/PhysicalConstants::pressureConvert);
    RealType sy = -hz * (press(1, 1) - targetPressure/PhysicalConstants::pressureConvert);
    eta(0,0) = oldEta(0, 0) - dt2 * Axy * (sx -surfaceTension) / (NkBT*tb2);
    eta(1,1) = oldEta(1, 1) - dt2 * Axy * (sy -surfaceTension) / (NkBT*tb2);
    eta(2,2) = oldEta(2, 2) + dt2 *  instaVol *
            (press(2, 2) - targetPressure/PhysicalConstants::pressureConvert) / (NkBT*tb2);
  }

  void NPrT::calcVelScale(){

    for (int i = 0; i < 3; i++ ) {
      for (int j = 0; j < 3; j++ ) {
        vScale(i, j) = eta(i, j);

        if (i == j) {
          vScale(i, j) += chi;
        }
      }
    }
  }

  void NPrT::getVelScaleA(Vector3d& sc, const Vector3d& vel){
    sc = vScale * vel;
  }

  void NPrT::getVelScaleB(Vector3d& sc, int index ) {
    sc = vScale * oldVel[index];
  }

  void NPrT::getPosScale(const Vector3d& pos, const Vector3d& COM, int index, Vector3d& sc) {

    /**@todo */
    Vector3d rj = (oldPos[index] + pos)/(RealType)2.0 -COM;
    sc = eta * rj;
  }

  void NPrT::scaleSimBox(){
    Mat3x3d scaleMat;

    scaleMat(0, 0) = exp(dt*eta(0, 0));
    scaleMat(1, 1) = exp(dt*eta(1, 1));    
    scaleMat(2, 2) = exp(dt*eta(2, 2));
    Mat3x3d hmat = currentSnapshot_->getHmat();
    hmat = hmat *scaleMat;
    currentSnapshot_->setHmat(hmat);

  }

  bool NPrT::etaConverged() {
    int i;
    RealType diffEta, sumEta;

    sumEta = 0;
    for(i = 0; i < 3; i++) {
      sumEta += pow(prevEta(i, i) - eta(i, i), 2);
    }
    
    diffEta = sqrt( sumEta / 3.0 );

    return ( diffEta <= etaTolerance );
  }

  RealType NPrT::calcConservedQuantity(){

    chi= currentSnapshot_->getChi();
    integralOfChidt = currentSnapshot_->getIntegralOfChiDt();
    loadEta();
    
    // We need NkBT a lot, so just set it here: This is the RAW number
    // of integrableObjects, so no subtraction or addition of constraints or
    // orientational degrees of freedom:
    NkBT = info_->getNGlobalIntegrableObjects()*PhysicalConstants::kB *targetTemp;

    // fkBT is used because the thermostat operates on more degrees of freedom
    // than the barostat (when there are particles with orientational degrees
    // of freedom).  
    fkBT = info_->getNdf()*PhysicalConstants::kB *targetTemp;    
    

    RealType totalEnergy = thermo.getTotalE();

    RealType thermostat_kinetic = fkBT * tt2 * chi * chi /(2.0 * PhysicalConstants::energyConvert);

    RealType thermostat_potential = fkBT* integralOfChidt / PhysicalConstants::energyConvert;

    SquareMatrix<RealType, 3> tmp = eta.transpose() * eta;
    RealType trEta = tmp.trace();
    
    RealType barostat_kinetic = NkBT * tb2 * trEta /(2.0 * PhysicalConstants::energyConvert);

    RealType barostat_potential = (targetPressure * thermo.getVolume() / PhysicalConstants::pressureConvert) /PhysicalConstants::energyConvert;

    Mat3x3d hmat = currentSnapshot_->getHmat();
    RealType hz = hmat(2, 2);
    RealType area = hmat(0,0) * hmat(1, 1);

    RealType conservedQuantity = totalEnergy + thermostat_kinetic + thermostat_potential +
      barostat_kinetic + barostat_potential - surfaceTension * area/ PhysicalConstants::energyConvert;

    return conservedQuantity;

  }

  void NPrT::loadEta() {
    eta= currentSnapshot_->getEta();

    //if (!eta.isDiagonal()) {
    //    sprintf( painCave.errMsg,
    //             "NPrT error: the diagonal elements of eta matrix are not the same or etaMat is not a diagonal matrix");
    //    painCave.isFatal = 1;
    //    simError();
    //}
  }

  void NPrT::saveEta() {
    currentSnapshot_->setEta(eta);
  }

}


Revision:	1390
Committed:	Wed Nov 25 20:02:06 2009 UTC (15 years, 11 months ago) by gezelter
File size:	7229 byte(s)
Log Message:	Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
#	Content
1	/*
2	* Copyright (c) 2005 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] Vardeman & Gezelter, in progress (2009).
40	*/
41
42	#include "brains/SimInfo.hpp"
43	#include "brains/Thermo.hpp"
44	#include "integrators/IntegratorCreator.hpp"
45	#include "integrators/NPrT.hpp"
46	#include "primitives/Molecule.hpp"
47	#include "utils/PhysicalConstants.hpp"
48	#include "utils/simError.h"
49
50	namespace OpenMD {
51	NPrT::NPrT(SimInfo* info) : NPT(info) {
52	Globals* simParams = info_->getSimParams();
53	if (!simParams->haveSurfaceTension()) {
54	sprintf(painCave.errMsg,
55	"If you use the NPT integrator, you must set tauBarostat.\n");
56	painCave.severity = OPENMD_ERROR;
57	painCave.isFatal = 1;
58	simError();
59	} else {
60	surfaceTension= simParams->getSurfaceTension()* PhysicalConstants::surfaceTensionConvert * PhysicalConstants::energyConvert;
61	}
62
63	}
64	void NPrT::evolveEtaA() {
65	Mat3x3d hmat = currentSnapshot_->getHmat();
66	RealType hz = hmat(2, 2);
67	RealType Axy = hmat(0,0) * hmat(1, 1);
68	RealType sx = -hz * (press(0, 0) - targetPressure/PhysicalConstants::pressureConvert);
69	RealType sy = -hz * (press(1, 1) - targetPressure/PhysicalConstants::pressureConvert);
70	eta(0,0) -= dt2* Axy * (sx - surfaceTension) / (NkBT*tb2);
71	eta(1,1) -= dt2* Axy * (sy - surfaceTension) / (NkBT*tb2);
72	eta(2,2) += dt2 * instaVol * (press(2, 2) - targetPressure/PhysicalConstants::pressureConvert) / (NkBT*tb2);
73	oldEta = eta;
74	}
75
76	void NPrT::evolveEtaB() {
77	Mat3x3d hmat = currentSnapshot_->getHmat();
78	RealType hz = hmat(2, 2);
79	RealType Axy = hmat(0,0) * hmat(1, 1);
80	prevEta = eta;
81	RealType sx = -hz * (press(0, 0) - targetPressure/PhysicalConstants::pressureConvert);
82	RealType sy = -hz * (press(1, 1) - targetPressure/PhysicalConstants::pressureConvert);
83	eta(0,0) = oldEta(0, 0) - dt2 * Axy * (sx -surfaceTension) / (NkBT*tb2);
84	eta(1,1) = oldEta(1, 1) - dt2 * Axy * (sy -surfaceTension) / (NkBT*tb2);
85	eta(2,2) = oldEta(2, 2) + dt2 * instaVol *
86	(press(2, 2) - targetPressure/PhysicalConstants::pressureConvert) / (NkBT*tb2);
87	}
88
89	void NPrT::calcVelScale(){
90
91	for (int i = 0; i < 3; i++ ) {
92	for (int j = 0; j < 3; j++ ) {
93	vScale(i, j) = eta(i, j);
94
95	if (i == j) {
96	vScale(i, j) += chi;
97	}
98	}
99	}
100	}
101
102	void NPrT::getVelScaleA(Vector3d& sc, const Vector3d& vel){
103	sc = vScale * vel;
104	}
105
106	void NPrT::getVelScaleB(Vector3d& sc, int index ) {
107	sc = vScale * oldVel[index];
108	}
109
110	void NPrT::getPosScale(const Vector3d& pos, const Vector3d& COM, int index, Vector3d& sc) {
111
112	/*@todo /
113	Vector3d rj = (oldPos[index] + pos)/(RealType)2.0 -COM;
114	sc = eta * rj;
115	}
116
117	void NPrT::scaleSimBox(){
118	Mat3x3d scaleMat;
119
120	scaleMat(0, 0) = exp(dt*eta(0, 0));
121	scaleMat(1, 1) = exp(dt*eta(1, 1));
122	scaleMat(2, 2) = exp(dt*eta(2, 2));
123	Mat3x3d hmat = currentSnapshot_->getHmat();
124	hmat = hmat *scaleMat;
125	currentSnapshot_->setHmat(hmat);
126
127	}
128
129	bool NPrT::etaConverged() {
130	int i;
131	RealType diffEta, sumEta;
132
133	sumEta = 0;
134	for(i = 0; i < 3; i++) {
135	sumEta += pow(prevEta(i, i) - eta(i, i), 2);
136	}
137
138	diffEta = sqrt( sumEta / 3.0 );
139
140	return ( diffEta <= etaTolerance );
141	}
142
143	RealType NPrT::calcConservedQuantity(){
144
145	chi= currentSnapshot_->getChi();
146	integralOfChidt = currentSnapshot_->getIntegralOfChiDt();
147	loadEta();
148
149	// We need NkBT a lot, so just set it here: This is the RAW number
150	// of integrableObjects, so no subtraction or addition of constraints or
151	// orientational degrees of freedom:
152	NkBT = info_->getNGlobalIntegrableObjects()PhysicalConstants::kB targetTemp;
153
154	// fkBT is used because the thermostat operates on more degrees of freedom
155	// than the barostat (when there are particles with orientational degrees
156	// of freedom).
157	fkBT = info_->getNdf()PhysicalConstants::kB targetTemp;
158
159
160	RealType totalEnergy = thermo.getTotalE();
161
162	RealType thermostat_kinetic = fkBT * tt2 * chi * chi /(2.0 * PhysicalConstants::energyConvert);
163
164	RealType thermostat_potential = fkBT* integralOfChidt / PhysicalConstants::energyConvert;
165
166	SquareMatrix<RealType, 3> tmp = eta.transpose() * eta;
167	RealType trEta = tmp.trace();
168
169	RealType barostat_kinetic = NkBT * tb2 * trEta /(2.0 * PhysicalConstants::energyConvert);
170
171	RealType barostat_potential = (targetPressure * thermo.getVolume() / PhysicalConstants::pressureConvert) /PhysicalConstants::energyConvert;
172
173	Mat3x3d hmat = currentSnapshot_->getHmat();
174	RealType hz = hmat(2, 2);
175	RealType area = hmat(0,0) * hmat(1, 1);
176
177	RealType conservedQuantity = totalEnergy + thermostat_kinetic + thermostat_potential +
178	barostat_kinetic + barostat_potential - surfaceTension * area/ PhysicalConstants::energyConvert;
179
180	return conservedQuantity;
181
182	}
183
184	void NPrT::loadEta() {
185	eta= currentSnapshot_->getEta();
186
187	//if (!eta.isDiagonal()) {
188	// sprintf( painCave.errMsg,
189	// "NPrT error: the diagonal elements of eta matrix are not the same or etaMat is not a diagonal matrix");
190	// painCave.isFatal = 1;
191	// simError();
192	//}
193	}
194
195	void NPrT::saveEta() {
196	currentSnapshot_->setEta(eta);
197	}
198
199	}
200
201