39 |
|
virtual void constrainB( void ); |
40 |
|
virtual int readyCheck( void ) { return 1; } |
41 |
|
|
42 |
+ |
virtual void resetIntegrator( void ) { } |
43 |
+ |
|
44 |
|
virtual void calcForce( int calcPot, int calcStress ); |
45 |
|
virtual void thermalize(); |
46 |
|
|
107 |
|
|
108 |
|
virtual int readyCheck(); |
109 |
|
|
110 |
+ |
virtual void resetIntegrator( void ); |
111 |
+ |
|
112 |
|
// chi is a propagated degree of freedom. |
113 |
|
|
114 |
|
double chi; |
148 |
|
|
149 |
|
virtual int readyCheck(); |
150 |
|
|
151 |
+ |
virtual void resetIntegrator( void ); |
152 |
+ |
|
153 |
|
// chi and eta are the propagated degrees of freedom |
154 |
|
|
155 |
|
double chi; |
192 |
|
virtual void moveB( void ); |
193 |
|
|
194 |
|
virtual int readyCheck(); |
195 |
+ |
|
196 |
+ |
virtual void resetIntegrator( void ); |
197 |
|
|
198 |
|
Molecule* myMolecules; |
199 |
|
Atom** myAtoms; |
239 |
|
virtual void moveA( void ); |
240 |
|
virtual void moveB( void ); |
241 |
|
|
242 |
+ |
virtual void resetIntegrator( void ); |
243 |
+ |
|
244 |
|
virtual int readyCheck(); |
245 |
|
|
246 |
|
// chi and eta are the propagated degrees of freedom |
283 |
|
|
284 |
|
virtual void moveA( void ); |
285 |
|
virtual void moveB( void ); |
286 |
+ |
|
287 |
+ |
virtual void resetIntegrator( void ); |
288 |
|
|
289 |
|
virtual int readyCheck(); |
290 |
|
|
335 |
|
|
336 |
|
virtual int readyCheck(); |
337 |
|
|
338 |
+ |
virtual void resetIntegrator( void ); |
339 |
+ |
|
340 |
|
// chi and eta are the propagated degrees of freedom |
341 |
|
|
342 |
|
double chi; |