30 |
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31 |
|
double tau[9]; // the stress tensor |
32 |
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|
33 |
< |
unsigned int n_bonds; // number of bends |
34 |
< |
unsigned int n_bends; // number of bends |
35 |
< |
unsigned int n_torsions; // number of torsions |
36 |
< |
unsigned int n_oriented; // number of of atoms with orientation |
37 |
< |
unsigned int ndf; // number of actual degrees of freedom |
38 |
< |
unsigned int ndfRaw; // number of settable degrees of freedom |
39 |
< |
unsigned int ndfTrans; // number of translational degrees of freedom |
40 |
< |
unsigned int nZconstraints; // the number of zConstraints |
33 |
> |
int n_bonds; // number of bends |
34 |
> |
int n_bends; // number of bends |
35 |
> |
int n_torsions; // number of torsions |
36 |
> |
int n_oriented; // number of of atoms with orientation |
37 |
> |
int ndf; // number of actual degrees of freedom |
38 |
> |
int ndfRaw; // number of settable degrees of freedom |
39 |
> |
int ndfTrans; // number of translational degrees of freedom |
40 |
> |
int nZconstraints; // the number of zConstraints |
41 |
|
|
42 |
< |
unsigned int setTemp; // boolean to set the temperature at each sampleTime |
43 |
< |
unsigned int resetIntegrator; // boolean to reset the integrator |
42 |
> |
int setTemp; // boolean to set the temperature at each sampleTime |
43 |
> |
int resetIntegrator; // boolean to reset the integrator |
44 |
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|
45 |
< |
unsigned int n_dipoles; // number of dipoles |
45 |
> |
int n_dipoles; // number of dipoles |
46 |
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|
47 |
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48 |
|
int n_exclude; // the # of pairs excluded from long range forces |
57 |
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58 |
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int n_constraints; // the number of constraints on the system |
59 |
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60 |
< |
unsigned int n_SRI; // the number of short range interactions |
60 |
> |
int n_SRI; // the number of short range interactions |
61 |
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62 |
|
double lrPot; // the potential energy from the long range calculations. |
63 |
|
|
147 |
|
double getEst( void ) { return est; } |
148 |
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|
149 |
|
void setTime( double theTime ) { currentTime = theTime; } |
150 |
< |
void incrTime( double dt ) { currentTime += dt; } |
151 |
< |
void decrTime( double dt ) { currentTime -= dt; } |
150 |
> |
void incrTime( double the_dt ) { currentTime += the_dt; } |
151 |
> |
void decrTime( double the_dt ) { currentTime -= the_dt; } |
152 |
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double getTime( void ) { return currentTime; } |
153 |
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154 |
|
void wrapVector( double thePos[3] ); |