22 |
|
Restraints(double lambdaVal, double lambdaExp); |
23 |
|
~Restraints(); |
24 |
|
|
25 |
< |
void Calc_rVal(double position[3], int currentMol); |
26 |
< |
void Calc_body_thetaVal(double matrix[3][3], int currentMol); |
25 |
> |
void Calc_rVal(double position[3], double refPosition[3]); |
26 |
> |
void Calc_body_thetaVal(double matrix[3][3], double refUnit[3]); |
27 |
|
void Calc_body_omegaVal(double matrix[3][3], double zAngle); |
28 |
|
double Calc_Restraint_Forces(vector<StuntDouble*> vecParticles); |
29 |
< |
void Store_Init_Info(vector<StuntDouble*> vecParticles); |
30 |
< |
void Write_zAngle_File(vector<StuntDouble*> vecParticles); |
29 |
> |
// void Store_Init_Info(vector<StuntDouble*> vecParticles); |
30 |
> |
void Write_zAngle_File(vector<StuntDouble*> vecParticles, |
31 |
> |
int currTime, |
32 |
> |
int nIntObj); |
33 |
|
double getVharm(); |
34 |
|
|
35 |
|
private: |
55 |
|
double lambdaValue; |
56 |
|
double lambdaK; |
57 |
|
|
56 |
– |
vector<double> cofmPosX; |
57 |
– |
vector<double> cofmPosY; |
58 |
– |
vector<double> cofmPosZ; |
59 |
– |
vector<double> ubX0; |
60 |
– |
vector<double> uX0; |
61 |
– |
vector<double> ubY0; |
62 |
– |
vector<double> uY0; |
63 |
– |
vector<double> ubZ0; |
64 |
– |
vector<double> uZ0; |
65 |
– |
vector<double> vbX0; |
66 |
– |
vector<double> vX0; |
67 |
– |
vector<double> vbY0; |
68 |
– |
vector<double> vY0; |
69 |
– |
vector<double> vbZ0; |
70 |
– |
vector<double> vZ0; |
71 |
– |
|
72 |
– |
// SimInfo *info; // all the info we'll ever need |
73 |
– |
// Atom **atoms; /* array of atom pointers */ |
74 |
– |
// DirectionalAtom* dAtom; |
75 |
– |
// SimInfo *againInfo; // all the info we'll ever need |
76 |
– |
|
58 |
|
char *token; |
59 |
|
char fileName[200]; |
60 |
|
char angleName[200]; |