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Comparing branches/new-templateless/OOPSE/libmdtools/NPTi.cpp (file contents):
Revision 848, Fri Oct 31 18:28:53 2003 UTC vs.
Revision 849 by mmeineke, Fri Oct 31 21:06:47 2003 UTC

# Line 23 | Line 23
23   //
24   //    Hoover, W. G., 1986, Phys. Rev. A, 34, 2499.
25  
26 < template<typename T> NPTi<T>::NPTi ( SimInfo *theInfo, ForceFields* the_ff):
27 <  T( theInfo, the_ff )
26 > NPTi::NPTi ( SimInfo *theInfo, ForceFields* the_ff):
27 >  Integrator( theInfo, the_ff )
28   {
29    GenericData* data;
30    DoubleArrayData * etaValue;
# Line 47 | Line 47 | template<typename T> NPTi<T>::NPTi ( SimInfo *theInfo,
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() {
54 > void NPTi::resetIntegrator() {
55    eta = 0.0;
56 <  T::resetIntegrator();
56 >  Integrator::resetIntegrator();
57   }
58  
59 < template<typename T> void NPTi<T>::evolveEtaA() {
59 > void NPTi::evolveEtaA() {
60    eta += dt2 * ( instaVol * (instaPress - targetPressure) /
61                   (p_convert*NkBT*tb2));
62    oldEta = eta;
63   }
64  
65 < template<typename T> void NPTi<T>::evolveEtaB() {
65 > void NPTi::evolveEtaB() {
66  
67    prevEta = eta;
68    eta = oldEta + dt2 * ( instaVol * (instaPress - targetPressure) /
69                   (p_convert*NkBT*tb2));
70   }
71  
72 < template<typename T> void NPTi<T>::getVelScaleA(double sc[3], double vel[3]) {
72 > void NPTi::getVelScaleA(double sc[3], double vel[3]) {
73    int i;
74  
75    for(i=0; i<3; i++) sc[i] = vel[i] * ( chi + eta );
76   }
77  
78 < template<typename T> void NPTi<T>::getVelScaleB(double sc[3], int index ){
78 > void NPTi::getVelScaleB(double sc[3], int index ){
79    int i;
80  
81    for(i=0; i<3; i++) sc[i] = oldVel[index*3 + i] * ( chi + eta );
82   }
83  
84  
85 < template<typename T> void NPTi<T>::getPosScale(double pos[3], double COM[3],
85 > void NPTi::getPosScale(double pos[3], double COM[3],
86                                                 int index, double sc[3]){
87    int j;
88  
# Line 93 | Line 93 | template<typename T> void NPTi<T>::getPosScale(double
93      sc[j] *= eta;
94   }
95  
96 < template<typename T> void NPTi<T>::scaleSimBox( void ){
96 > void NPTi::scaleSimBox( void ){
97  
98    double scaleFactor;
99  
# Line 113 | Line 113 | template<typename T> void NPTi<T>::scaleSimBox( void )
113  
114   }
115  
116 < template<typename T> bool NPTi<T>::etaConverged() {
116 > bool NPTi::etaConverged() {
117  
118    return ( fabs(prevEta - eta) <= etaTolerance );
119   }
120  
121 < template<typename T> double NPTi<T>::getConservedQuantity(void){
121 > double NPTi::getConservedQuantity(void){
122  
123    double conservedQuantity;
124    double Energy;
# Line 153 | Line 153 | template<typename T> double NPTi<T>::getConservedQuant
153    return conservedQuantity;
154   }
155  
156 < template<typename T> string NPTi<T>::getAdditionalParameters(void){
156 > string NPTi::getAdditionalParameters(void){
157    string parameters;
158    const int BUFFERSIZE = 2000; // size of the read buffer
159    char buffer[BUFFERSIZE];

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