| 38 |
|
#include "math/Vector3.hpp" |
| 39 |
|
#include "primitives/Atom.hpp" |
| 40 |
|
#include "primitives/RigidBody.hpp" |
| 41 |
< |
//#include "primitives/Bond.hpp" |
| 42 |
< |
//#include "primitives/Bend.hpp" |
| 43 |
< |
//#include "primitives/Torsion.hpp" |
| 44 |
< |
#include "primitives/SRI.hpp" |
| 41 |
> |
#include "primitives/Bond.hpp" |
| 42 |
> |
#include "primitives/Bend.hpp" |
| 43 |
> |
#include "primitives/Torsion.hpp" |
| 44 |
|
#include "primitives/CutoffGroup.hpp" |
| 45 |
|
|
| 46 |
|
namespace oopse{ |
| 232 |
|
|
| 233 |
|
Constraint* nextConstraint(std::vector<Constraint*>::iterator& i); |
| 234 |
|
|
| 236 |
– |
//void setStampID( int info ) {stampID = info;} |
| 235 |
|
|
| 238 |
– |
void calcForces( void ); |
| 239 |
– |
|
| 240 |
– |
void atoms2rigidBodies( void ); |
| 241 |
– |
|
| 236 |
|
/** return the total potential energy of short range interaction of this molecule */ |
| 237 |
|
double getPotential(); |
| 238 |
|
|
