| 305 |
|
return i != molecules_.end() ? i->second : NULL; |
| 306 |
|
} |
| 307 |
|
|
| 308 |
< |
double getRcut() { |
| 308 |
> |
RealType getRcut() { |
| 309 |
|
return rcut_; |
| 310 |
|
} |
| 311 |
|
|
| 312 |
< |
double getRsw() { |
| 312 |
> |
RealType getRsw() { |
| 313 |
|
return rsw_; |
| 314 |
|
} |
| 315 |
|
|
| 316 |
< |
double getList() { |
| 316 |
> |
RealType getList() { |
| 317 |
|
return rlist_; |
| 318 |
|
} |
| 319 |
|
|
| 372 |
|
return fortranInitialized_; |
| 373 |
|
} |
| 374 |
|
|
| 375 |
+ |
bool getCalcBoxDipole() { |
| 376 |
+ |
return calcBoxDipole_; |
| 377 |
+ |
} |
| 378 |
+ |
|
| 379 |
|
//below functions are just forward functions |
| 380 |
|
//To compose or to inherit is always a hot debate. In general, is-a relation need subclassing, in the |
| 381 |
|
//the other hand, has-a relation need composing. |
| 433 |
|
|
| 434 |
|
friend std::ostream& operator <<(std::ostream& o, SimInfo& info); |
| 435 |
|
|
| 436 |
< |
void getCutoff(double& rcut, double& rsw); |
| 436 |
> |
void getCutoff(RealType& rcut, RealType& rsw); |
| 437 |
|
|
| 438 |
|
private: |
| 439 |
|
|
| 455 |
|
/** Figure out which polynomial type to use for the switching function */ |
| 456 |
|
void setupSwitchingFunction(); |
| 457 |
|
|
| 458 |
+ |
/** Determine if we need to accumulate the simulation box dipole */ |
| 459 |
+ |
void setupAccumulateBoxDipole(); |
| 460 |
+ |
|
| 461 |
|
/** Calculates the number of degress of freedom in the whole system */ |
| 462 |
|
void calcNdf(); |
| 463 |
|
void calcNdfRaw(); |
| 535 |
|
std::string statFileName_; |
| 536 |
|
std::string restFileName_; |
| 537 |
|
|
| 538 |
< |
double rcut_; /**< cutoff radius*/ |
| 539 |
< |
double rsw_; /**< radius of switching function*/ |
| 540 |
< |
double rlist_; /**< neighbor list radius */ |
| 538 |
> |
RealType rcut_; /**< cutoff radius*/ |
| 539 |
> |
RealType rsw_; /**< radius of switching function*/ |
| 540 |
> |
RealType rlist_; /**< neighbor list radius */ |
| 541 |
|
|
| 542 |
|
bool fortranInitialized_; /**< flag indicate whether fortran side is initialized */ |
| 543 |
|
|
| 544 |
+ |
bool calcBoxDipole_; /**< flag to indicate whether or not we calculate the simulation box dipole moment */ |
| 545 |
+ |
|
| 546 |
|
#ifdef IS_MPI |
| 547 |
|
//in Parallel version, we need MolToProc |
| 548 |
|
public: |
