OOPSE/libmdtools/NVT.cpp

#include <math.h>

#include "Atom.hpp"
#include "SRI.hpp"
#include "AbstractClasses.hpp"
#include "SimInfo.hpp"
#include "ForceFields.hpp"
#include "Thermo.hpp"
#include "ReadWrite.hpp"
#include "Integrator.hpp"
#include "simError.h"


// Basic thermostating via Hoover, Phys.Rev.A, 1985, Vol. 31 (5) 1695-1697

template<typename T> NVT<T>::NVT ( SimInfo *theInfo, ForceFields* the_ff):
  T( theInfo, the_ff )
{
  GenericData* data;
  DoubleData * chiValue;
  DoubleData * integralOfChidtValue;

  chiValue = NULL;
  integralOfChidtValue = NULL;

  chi = 0.0;
  have_tau_thermostat = 0;
  have_target_temp = 0;
  have_chi_tolerance = 0;
  integralOfChidt = 0.0;


  if( theInfo->useInitXSstate ){

    // retrieve chi and integralOfChidt from simInfo
    data = info->getProperty(CHIVALUE_ID);
    if(data){
      chiValue = dynamic_cast<DoubleData*>(data);
    }
    
    data = info->getProperty(INTEGRALOFCHIDT_ID);
    if(data){
      integralOfChidtValue = dynamic_cast<DoubleData*>(data);
    }
    
    // chi and integralOfChidt should appear by pair
    if(chiValue && integralOfChidtValue){
      chi = chiValue->getData();
      integralOfChidt = integralOfChidtValue->getData();
    }
  }


  std::cerr << "building oldVel with \t" << integrableObjects.size() << "\n";
  oldVel = new double[3*integrableObjects.size()];
  oldJi = new double[3*integrableObjects.size()];
}

template<typename T> NVT<T>::~NVT() {
  delete[] oldVel;
  delete[] oldJi;
}

template<typename T> void NVT<T>::moveA() {

  int i, j;
  DirectionalAtom* dAtom;
  double Tb[3], ji[3];
  double mass;
  double vel[3], pos[3], frc[3];

  double instTemp;

  // We need the temperature at time = t for the chi update below:

  instTemp = tStats->getTemperature();

  for( i=0; i < integrableObjects.size(); i++ ){

    integrableObjects[i]->getVel( vel );
    integrableObjects[i]->getPos( pos );
    integrableObjects[i]->getFrc( frc );

    mass = integrableObjects[i]->getMass();

    for (j=0; j < 3; j++) {
      // velocity half step  (use chi from previous step here):
      vel[j] += dt2 * ((frc[j] / mass ) * eConvert - vel[j]*chi);
      // position whole step
      pos[j] += dt * vel[j];
    }

    integrableObjects[i]->setVel( vel );
    integrableObjects[i]->setPos( pos );

    if( integrableObjects[i]->isDirectional() ){

      // get and convert the torque to body frame

      integrableObjects[i]->getTrq( Tb );
      integrableObjects[i]->lab2Body( Tb );

      // get the angular momentum, and propagate a half step

      integrableObjects[i]->getJ( ji );

      for (j=0; j < 3; j++)
        ji[j] += dt2 * (Tb[j] * eConvert - ji[j]*chi);

      this->rotationPropagation( integrableObjects[i], ji );

      integrableObjects[i]->setJ( ji );
    }
  }

  if (nConstrained){
    constrainA();
  }

  // Finally, evolve chi a half step (just like a velocity) using
  // temperature at time t, not time t+dt/2

  std::cerr << "targetTemp = " << targetTemp << " instTemp = " << instTemp << " tauThermostat = " << tauThermostat << " integral of Chi = " << integralOfChidt << "\n";
  
  chi += dt2 * ( instTemp / targetTemp - 1.0) / (tauThermostat*tauThermostat);
  integralOfChidt += chi*dt2;

}

template<typename T> void NVT<T>::moveB( void ){
  int i, j, k;
  double Tb[3], ji[3];
  double vel[3], frc[3];
  double mass;
  double instTemp;
  double oldChi, prevChi;

  // Set things up for the iteration:

  oldChi = chi;

  for( i=0; i < integrableObjects.size(); i++ ){

    integrableObjects[i]->getVel( vel );

    for (j=0; j < 3; j++)
      oldVel[3*i + j]  = vel[j];

    if( integrableObjects[i]->isDirectional() ){

      integrableObjects[i]->getJ( ji );

      for (j=0; j < 3; j++)
        oldJi[3*i + j] = ji[j];

    }
  }

  // do the iteration:

  for (k=0; k < 4; k++) {

    instTemp = tStats->getTemperature();

    // evolve chi another half step using the temperature at t + dt/2

    prevChi = chi;
    chi = oldChi + dt2 * ( instTemp / targetTemp - 1.0) /
      (tauThermostat*tauThermostat);

    for( i=0; i < integrableObjects.size(); i++ ){

      integrableObjects[i]->getFrc( frc );
      integrableObjects[i]->getVel(vel);

      mass = integrableObjects[i]->getMass();

      // velocity half step
      for (j=0; j < 3; j++)
        vel[j] = oldVel[3*i+j] + dt2 * ((frc[j] / mass ) * eConvert - oldVel[3*i + j]*chi);

      integrableObjects[i]->setVel( vel );

      if( integrableObjects[i]->isDirectional() ){

        // get and convert the torque to body frame

        integrableObjects[i]->getTrq( Tb );
        integrableObjects[i]->lab2Body( Tb );

        for (j=0; j < 3; j++)
          ji[j] = oldJi[3*i + j] + dt2 * (Tb[j] * eConvert - oldJi[3*i+j]*chi);

        integrableObjects[i]->setJ( ji );
      }
    }

    if (nConstrained){
      constrainB();
    }

    if (fabs(prevChi - chi) <= chiTolerance) break;
  }

  integralOfChidt += dt2*chi;
}

template<typename T> void NVT<T>::resetIntegrator( void ){

  chi = 0.0;
  integralOfChidt = 0.0;
}

template<typename T> int NVT<T>::readyCheck() {

  //check parent's readyCheck() first
  if (T::readyCheck() == -1)
    return -1;

  // First check to see if we have a target temperature.
  // Not having one is fatal.

  if (!have_target_temp) {
    sprintf( painCave.errMsg,
             "NVT error: You can't use the NVT integrator without a targetTemp!\n"
             );
    painCave.isFatal = 1;
    simError();
    return -1;
  }

  // We must set tauThermostat.

  if (!have_tau_thermostat) {
    sprintf( painCave.errMsg,
             "NVT error: If you use the constant temperature\n"
             "   integrator, you must set tauThermostat.\n");
    painCave.isFatal = 1;
    simError();
    return -1;
  }

  if (!have_chi_tolerance) {
    sprintf( painCave.errMsg,
             "NVT warning: setting chi tolerance to 1e-6\n");
    chiTolerance = 1e-6;
    have_chi_tolerance = 1;
    painCave.isFatal = 0;
    simError();
  }

  return 1;

}

template<typename T> double NVT<T>::getConservedQuantity(void){

  double conservedQuantity;
  double fkBT;
  double Energy;
  double thermostat_kinetic;
  double thermostat_potential;

  fkBT = (double)(info->getNDF()    ) * kB * targetTemp;

  Energy = tStats->getTotalE();

  thermostat_kinetic = fkBT* tauThermostat * tauThermostat * chi * chi /
    (2.0 * eConvert);

  thermostat_potential = fkBT * integralOfChidt / eConvert;

  conservedQuantity = Energy + thermostat_kinetic + thermostat_potential;

  return conservedQuantity;
}

template<typename T> string NVT<T>::getAdditionalParameters(void){
  string parameters;
  const int BUFFERSIZE = 2000; // size of the read buffer
  char buffer[BUFFERSIZE];

  sprintf(buffer,"\t%G\t%G;", chi, integralOfChidt);
  parameters += buffer;

  return parameters;
}
Revision:	1125
Committed:	Mon Apr 19 22:13:01 2004 UTC (20 years, 2 months ago) by gezelter
File size:	6725 byte(s)
Log Message:	Fixed a charge bug
#	Content
1	#include <math.h>
2
3	#include "Atom.hpp"
4	#include "SRI.hpp"
5	#include "AbstractClasses.hpp"
6	#include "SimInfo.hpp"
7	#include "ForceFields.hpp"
8	#include "Thermo.hpp"
9	#include "ReadWrite.hpp"
10	#include "Integrator.hpp"
11	#include "simError.h"
12
13
14	// Basic thermostating via Hoover, Phys.Rev.A, 1985, Vol. 31 (5) 1695-1697
15
16	template<typename T> NVT<T>::NVT ( SimInfo theInfo, ForceFields the_ff):
17	T( theInfo, the_ff )
18	{
19	GenericData* data;
20	DoubleData * chiValue;
21	DoubleData * integralOfChidtValue;
22
23	chiValue = NULL;
24	integralOfChidtValue = NULL;
25
26	chi = 0.0;
27	have_tau_thermostat = 0;
28	have_target_temp = 0;
29	have_chi_tolerance = 0;
30	integralOfChidt = 0.0;
31
32
33	if( theInfo->useInitXSstate ){
34
35	// retrieve chi and integralOfChidt from simInfo
36	data = info->getProperty(CHIVALUE_ID);
37	if(data){
38	chiValue = dynamic_cast<DoubleData*>(data);
39	}
40
41	data = info->getProperty(INTEGRALOFCHIDT_ID);
42	if(data){
43	integralOfChidtValue = dynamic_cast<DoubleData*>(data);
44	}
45
46	// chi and integralOfChidt should appear by pair
47	if(chiValue && integralOfChidtValue){
48	chi = chiValue->getData();
49	integralOfChidt = integralOfChidtValue->getData();
50	}
51	}
52
53
54	std::cerr << "building oldVel with \t" << integrableObjects.size() << "\n";
55	oldVel = new double[3*integrableObjects.size()];
56	oldJi = new double[3*integrableObjects.size()];
57	}
58
59	template<typename T> NVT<T>::~NVT() {
60	delete[] oldVel;
61	delete[] oldJi;
62	}
63
64	template<typename T> void NVT<T>::moveA() {
65
66	int i, j;
67	DirectionalAtom* dAtom;
68	double Tb[3], ji[3];
69	double mass;
70	double vel[3], pos[3], frc[3];
71
72	double instTemp;
73
74	// We need the temperature at time = t for the chi update below:
75
76	instTemp = tStats->getTemperature();
77
78	for( i=0; i < integrableObjects.size(); i++ ){
79
80	integrableObjects[i]->getVel( vel );
81	integrableObjects[i]->getPos( pos );
82	integrableObjects[i]->getFrc( frc );
83
84	mass = integrableObjects[i]->getMass();
85
86	for (j=0; j < 3; j++) {
87	// velocity half step (use chi from previous step here):
88	vel[j] += dt2 * ((frc[j] / mass ) * eConvert - vel[j]*chi);
89	// position whole step
90	pos[j] += dt * vel[j];
91	}
92
93	integrableObjects[i]->setVel( vel );
94	integrableObjects[i]->setPos( pos );
95
96	if( integrableObjects[i]->isDirectional() ){
97
98	// get and convert the torque to body frame
99
100	integrableObjects[i]->getTrq( Tb );
101	integrableObjects[i]->lab2Body( Tb );
102
103	// get the angular momentum, and propagate a half step
104
105	integrableObjects[i]->getJ( ji );
106
107	for (j=0; j < 3; j++)
108	ji[j] += dt2 * (Tb[j] * eConvert - ji[j]*chi);
109
110	this->rotationPropagation( integrableObjects[i], ji );
111
112	integrableObjects[i]->setJ( ji );
113	}
114	}
115
116	if (nConstrained){
117	constrainA();
118	}
119
120	// Finally, evolve chi a half step (just like a velocity) using
121	// temperature at time t, not time t+dt/2
122
123	std::cerr << "targetTemp = " << targetTemp << " instTemp = " << instTemp << " tauThermostat = " << tauThermostat << " integral of Chi = " << integralOfChidt << "\n";
124
125	chi += dt2 * ( instTemp / targetTemp - 1.0) / (tauThermostat*tauThermostat);
126	integralOfChidt += chi*dt2;
127
128	}
129
130	template<typename T> void NVT<T>::moveB( void ){
131	int i, j, k;
132	double Tb[3], ji[3];
133	double vel[3], frc[3];
134	double mass;
135	double instTemp;
136	double oldChi, prevChi;
137
138	// Set things up for the iteration:
139
140	oldChi = chi;
141
142	for( i=0; i < integrableObjects.size(); i++ ){
143
144	integrableObjects[i]->getVel( vel );
145
146	for (j=0; j < 3; j++)
147	oldVel[3*i + j] = vel[j];
148
149	if( integrableObjects[i]->isDirectional() ){
150
151	integrableObjects[i]->getJ( ji );
152
153	for (j=0; j < 3; j++)
154	oldJi[3*i + j] = ji[j];
155
156	}
157	}
158
159	// do the iteration:
160
161	for (k=0; k < 4; k++) {
162
163	instTemp = tStats->getTemperature();
164
165	// evolve chi another half step using the temperature at t + dt/2
166
167	prevChi = chi;
168	chi = oldChi + dt2 * ( instTemp / targetTemp - 1.0) /
169	(tauThermostat*tauThermostat);
170
171	for( i=0; i < integrableObjects.size(); i++ ){
172
173	integrableObjects[i]->getFrc( frc );
174	integrableObjects[i]->getVel(vel);
175
176	mass = integrableObjects[i]->getMass();
177
178	// velocity half step
179	for (j=0; j < 3; j++)
180	vel[j] = oldVel[3i+j] + dt2 ((frc[j] / mass ) * eConvert - oldVel[3i + j]chi);
181
182	integrableObjects[i]->setVel( vel );
183
184	if( integrableObjects[i]->isDirectional() ){
185
186	// get and convert the torque to body frame
187
188	integrableObjects[i]->getTrq( Tb );
189	integrableObjects[i]->lab2Body( Tb );
190
191	for (j=0; j < 3; j++)
192	ji[j] = oldJi[3i + j] + dt2 (Tb[j] * eConvert - oldJi[3i+j]chi);
193
194	integrableObjects[i]->setJ( ji );
195	}
196	}
197
198	if (nConstrained){
199	constrainB();
200	}
201
202	if (fabs(prevChi - chi) <= chiTolerance) break;
203	}
204
205	integralOfChidt += dt2*chi;
206	}
207
208	template<typename T> void NVT<T>::resetIntegrator( void ){
209
210	chi = 0.0;
211	integralOfChidt = 0.0;
212	}
213
214	template<typename T> int NVT<T>::readyCheck() {
215
216	//check parent's readyCheck() first
217	if (T::readyCheck() == -1)
218	return -1;
219
220	// First check to see if we have a target temperature.
221	// Not having one is fatal.
222
223	if (!have_target_temp) {
224	sprintf( painCave.errMsg,
225	"NVT error: You can't use the NVT integrator without a targetTemp!\n"
226	);
227	painCave.isFatal = 1;
228	simError();
229	return -1;
230	}
231
232	// We must set tauThermostat.
233
234	if (!have_tau_thermostat) {
235	sprintf( painCave.errMsg,
236	"NVT error: If you use the constant temperature\n"
237	" integrator, you must set tauThermostat.\n");
238	painCave.isFatal = 1;
239	simError();
240	return -1;
241	}
242
243	if (!have_chi_tolerance) {
244	sprintf( painCave.errMsg,
245	"NVT warning: setting chi tolerance to 1e-6\n");
246	chiTolerance = 1e-6;
247	have_chi_tolerance = 1;
248	painCave.isFatal = 0;
249	simError();
250	}
251
252	return 1;
253
254	}
255
256	template<typename T> double NVT<T>::getConservedQuantity(void){
257
258	double conservedQuantity;
259	double fkBT;
260	double Energy;
261	double thermostat_kinetic;
262	double thermostat_potential;
263
264	fkBT = (double)(info->getNDF() ) * kB * targetTemp;
265
266	Energy = tStats->getTotalE();
267
268	thermostat_kinetic = fkBT* tauThermostat * tauThermostat * chi * chi /
269	(2.0 * eConvert);
270
271	thermostat_potential = fkBT * integralOfChidt / eConvert;
272
273	conservedQuantity = Energy + thermostat_kinetic + thermostat_potential;
274
275	return conservedQuantity;
276	}
277
278	template<typename T> string NVT<T>::getAdditionalParameters(void){
279	string parameters;
280	const int BUFFERSIZE = 2000; // size of the read buffer
281	char buffer[BUFFERSIZE];
282
283	sprintf(buffer,"\t%G\t%G;", chi, integralOfChidt);
284	parameters += buffer;
285
286	return parameters;
287	}