| 62 |
|
#include "UseTheForce/ForceField.hpp" |
| 63 |
|
#include "utils/PropertyMap.hpp" |
| 64 |
|
#include "utils/LocalIndexManager.hpp" |
| 65 |
+ |
#include "nonbonded/SwitchingFunction.hpp" |
| 66 |
|
|
| 67 |
|
//another nonsense macro declaration |
| 68 |
|
#define __OPENMD_C |
| 70 |
|
|
| 71 |
|
using namespace std; |
| 72 |
|
namespace OpenMD{ |
| 72 |
– |
|
| 73 |
|
enum CutoffMethod { |
| 74 |
|
HARD, |
| 75 |
|
SWITCHING_FUNCTION, |
| 489 |
|
|
| 490 |
|
private: |
| 491 |
|
|
| 492 |
< |
/** fill up the simtype struct*/ |
| 493 |
< |
void setupSimType(); |
| 492 |
> |
/** fill up the simtype struct and other simulation-related variables */ |
| 493 |
> |
void setupSimVariables(); |
| 494 |
|
|
| 495 |
|
/** |
| 496 |
|
* Setup Fortran Simulation |
| 498 |
|
*/ |
| 499 |
|
void setupFortranSim(); |
| 500 |
|
|
| 501 |
< |
/** Figure out the cutoff radius */ |
| 502 |
< |
void setupCutoffRadius(); |
| 503 |
< |
/** Figure out the cutoff method */ |
| 504 |
< |
void setupCutoffMethod(); |
| 505 |
< |
/** Figure out the switching radius */ |
| 506 |
< |
void setupSwitchingRadius(); |
| 501 |
> |
/** Figure out the cutoff radius and cutoff method */ |
| 502 |
> |
void setupCutoffs(); |
| 503 |
> |
/** Figure out the switching radius and polynomial type for the switching function */ |
| 504 |
> |
void setupSwitching(); |
| 505 |
> |
/** Figure out the simulation variables associated with electrostatics */ |
| 506 |
> |
void setupElectrostatics(); |
| 507 |
|
/** Figure out the neighbor list skin thickness */ |
| 508 |
< |
void setupSkinThickness(); |
| 509 |
< |
/** Figure out which polynomial type to use for the switching function */ |
| 510 |
< |
void setupSwitchingFunction(); |
| 508 |
> |
void setupNeighborlists(); |
| 509 |
|
|
| 510 |
|
/** Determine if we need to accumulate the simulation box dipole */ |
| 511 |
|
void setupAccumulateBoxDipole(); |
