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Comparing branches/new_design/OOPSE-4/src/integrators/NPTi.cpp (file contents):
Revision 1773 by tim, Wed Nov 3 16:08:43 2004 UTC vs.
Revision 1774 by tim, Tue Nov 23 23:12:23 2004 UTC

# Line 23 | Line 23 | template<typename T> NPTi<T>::NPTi ( SimInfo *theInfo,
23   //
24   //    Hoover, W. G., 1986, Phys. Rev. A, 34, 2499.
25  
26 < template<typename T> NPTi<T>::NPTi ( SimInfo *theInfo, ForceFields* the_ff):
26 > NPTi::NPTi ( SimInfo *theInfo, ForceFields* the_ff):
27    T( theInfo, the_ff )
28   {
29    GenericData* data;
# Line 47 | Line 47 | template<typename T> NPTi<T>::~NPTi() {
47    }
48   }
49  
50 < template<typename T> NPTi<T>::~NPTi() {
50 > NPTi::~NPTi() {
51    //nothing for now
52   }
53  
54 < template<typename T> void NPTi<T>::resetIntegrator() {
55 <  eta = 0.0;
56 <  T::resetIntegrator();
57 < }
58 <
59 < template<typename T> void NPTi<T>::evolveEtaA() {
54 > void NPTi::evolveEtaA() {
55    eta += dt2 * ( instaVol * (instaPress - targetPressure) /
56                   (p_convert*NkBT*tb2));
57    oldEta = eta;
58   }
59  
60 < template<typename T> void NPTi<T>::evolveEtaB() {
60 > void NPTi::evolveEtaB() {
61  
62    prevEta = eta;
63    eta = oldEta + dt2 * ( instaVol * (instaPress - targetPressure) /
64                   (p_convert*NkBT*tb2));
65   }
66  
67 < template<typename T> void NPTi<T>::calcVelScale(void) {
67 > void NPTi::calcVelScale() {
68    vScale = chi + eta;
69   }
70  
71 < template<typename T> void NPTi<T>::getVelScaleA(double sc[3], double vel[3]) {
72 <  int i;
78 <
79 <  for(i=0; i<3; i++) sc[i] = vel[i] * vScale;
71 > void NPTi::getVelScaleA(Vector3d& sc, const Vector3d& vel) {
72 >    sc = vel * vScale;
73   }
74  
75 < template<typename T> void NPTi<T>::getVelScaleB(double sc[3], int index ){
76 <  int i;
84 <
85 <  for(i=0; i<3; i++) sc[i] = oldVel[index*3 + i] * vScale;
75 > void NPTi::getVelScaleB(Vector3d& sc, int index ){
76 >    sc = oldVel[index] * vScale;    
77   }
78  
79  
80 < template<typename T> void NPTi<T>::getPosScale(double pos[3], double COM[3],
81 <                                               int index, double sc[3]){
82 <  int j;
83 <
84 <  for(j=0; j<3; j++)
94 <    sc[j] = ( oldPos[index*3+j] + pos[j]) / 2.0 - COM[j];
95 <
96 <  for(j=0; j<3; j++)
97 <    sc[j] *= eta;
80 > void NPTi::getPosScale(const Vector3d& pos, const Vector3d& COM,
81 >                                               int index, Vector3d& sc){
82 >    /**@todo*/
83 >    sc  = oldPos[index] + pos/2.0 -COM;
84 >    sc *= eta;
85   }
86  
87 < template<typename T> void NPTi<T>::scaleSimBox( void ){
87 > void NPTi::scaleSimBox(){
88  
89    double scaleFactor;
90  
# Line 117 | Line 104 | template<typename T> bool NPTi<T>::etaConverged() {
104  
105   }
106  
107 < template<typename T> bool NPTi<T>::etaConverged() {
107 > bool NPTi::etaConverged() {
108  
109    return ( fabs(prevEta - eta) <= etaTolerance );
110   }
111  
112 < template<typename T> double NPTi<T>::getConservedQuantity(void){
112 > double NPTi::calcConservedQuantity(){
113  
114    double conservedQuantity;
115    double Energy;
# Line 148 | Line 135 | template<typename T> double NPTi<T>::getConservedQuant
135    conservedQuantity = Energy + thermostat_kinetic + thermostat_potential +
136      barostat_kinetic + barostat_potential;
137  
151 – //   cout.width(8);
152 – //   cout.precision(8);
153 –
154 – //   cerr << info->getTime() << "\t" << Energy << "\t" << thermostat_kinetic <<
155 – //       "\t" << thermostat_potential << "\t" << barostat_kinetic <<
156 – //       "\t" << barostat_potential << "\t" << conservedQuantity << endl;
138    return conservedQuantity;
139   }
140  
160 – template<typename T> string NPTi<T>::getAdditionalParameters(void){
161 –  string parameters;
162 –  const int BUFFERSIZE = 2000; // size of the read buffer
163 –  char buffer[BUFFERSIZE];
164 –
165 –  sprintf(buffer,"\t%G\t%G;", chi, integralOfChidt);
166 –  parameters += buffer;
167 –
168 –  sprintf(buffer,"\t%G\t0\t0;", eta);
169 –  parameters += buffer;
170 –
171 –  sprintf(buffer,"\t0\t%G\t0;", eta);
172 –  parameters += buffer;
173 –
174 –  sprintf(buffer,"\t0\t0\t%G;", eta);
175 –  parameters += buffer;
176 –
177 –  return parameters;
178 –
179 – }

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