299 |
|
}; |
300 |
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|
301 |
|
template<typename T> class ZConstraint : public T { |
302 |
+ |
|
303 |
+ |
public: |
304 |
+ |
class ForceSubstractionPolicy{ |
305 |
+ |
public: |
306 |
+ |
ForceSubstractionPolicy(ZConstraint<T>* integrator) {zconsIntegrator = integrator;} |
307 |
+ |
|
308 |
+ |
virtual void update() = 0; |
309 |
+ |
virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) = 0; |
310 |
+ |
virtual double getZFOfMovingMols(Atom* atom, double totalForce) = 0; |
311 |
+ |
virtual double getHFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) = 0; |
312 |
+ |
virtual double getHFOfUnconsMols(Atom* atom, double totalForce) = 0; |
313 |
+ |
|
314 |
+ |
protected: |
315 |
+ |
ZConstraint<T>* zconsIntegrator;; |
316 |
+ |
}; |
317 |
+ |
|
318 |
+ |
class PolicyByNumber : ForceSubstractionPolicy{ |
319 |
+ |
public: |
320 |
+ |
PolicyByNumber(ZConstraint<T>* integrator) :ForceSubstractionPolicy(integrator) {} |
321 |
+ |
virtual void update(); |
322 |
+ |
virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) ; |
323 |
+ |
virtual double getZFOfMovingMols(Atom* atom, double totalForce) ; |
324 |
+ |
virtual double getHFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce); |
325 |
+ |
virtual double getHFOfUnconsMols(Atom* atom, double totalForce); |
326 |
+ |
|
327 |
+ |
private: |
328 |
+ |
int totNumOfMovingAtoms; |
329 |
+ |
}; |
330 |
|
|
331 |
+ |
class PolicyByMass :ForceSubstractionPolicy{ |
332 |
+ |
public: |
333 |
+ |
PolicyByMass(ZConstraint<T>* integrator) :ForceSubstractionPolicy(integrator) {} |
334 |
+ |
|
335 |
+ |
virtual void update(); |
336 |
+ |
virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) ; |
337 |
+ |
virtual double getZFOfMovingMols(Atom* atom, double totalForce) ; |
338 |
+ |
virtual double getHFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce); |
339 |
+ |
virtual double getHFOfUnconsMols(Atom* atom, double totalForce); |
340 |
+ |
|
341 |
+ |
private: |
342 |
+ |
double totMassOfMovingAtoms; |
343 |
+ |
}; |
344 |
+ |
|
345 |
|
public: |
346 |
|
|
347 |
|
ZConstraint( SimInfo *theInfo, ForceFields* the_ff); |
385 |
|
int isZConstraintMol(Molecule* mol); |
386 |
|
|
387 |
|
|
388 |
< |
double zconsTime; |
388 |
> |
double zconsTime; |
389 |
|
double zconsTol; |
390 |
|
double zForceConst; |
391 |
|
|
406 |
|
|
407 |
|
int* indexOfZConsMols; //index of local Z-Constraint Molecules |
408 |
|
double* fz; |
409 |
+ |
double* curZPos; |
410 |
|
|
411 |
|
int totNumOfUnconsAtoms; |
412 |
|
|
417 |
|
string zconsOutput; |
418 |
|
ZConsWriter* fzOut; |
419 |
|
|
420 |
+ |
double curZconsTime; |
421 |
+ |
|
422 |
|
double calcMovingMolsCOMVel(); |
423 |
|
double calcSysCOMVel(); |
424 |
|
double calcTotalForce(); |
425 |
+ |
|
426 |
+ |
ForceSubstractionPolicy* forcePolicy; |
427 |
+ |
friend class ForceSubstractionPolicy; |
428 |
|
|
429 |
|
}; |
430 |
|
|