114 |
|
virtual void initializeTorsions( int nTorsions, Torsion** torsionArray, |
115 |
|
torsion_set* the_torsions ) = 0; |
116 |
|
virtual void initForceField() = 0; |
117 |
– |
virtual void initRestraints(); |
118 |
– |
virtual void dumpzAngle(); |
117 |
|
|
118 |
|
virtual void calcRcut( void ); |
119 |
|
virtual void setRcut( double LJrcut ); |
270 |
|
torsion_set* the_torsions ); |
271 |
|
|
272 |
|
void initForceField(); |
275 |
– |
|
276 |
– |
void parseShapeFile(string shapeFileName, ShapeAtomType* st); |
273 |
|
|
274 |
|
void calcRcut( void ); |
275 |
|
|
276 |
+ |
void parseShapeFile(string shapeFileName, ShapeAtomType* st); |
277 |
+ |
|
278 |
|
private: |
279 |
|
|
280 |
|
double findLargestContactDistance(ShapeAtomType* st); |
281 |
+ |
double findCutoffDistance(ShapeAtomType* st); |
282 |
|
double shapesRcut; |
283 |
+ |
double bigContact; |
284 |
|
|
285 |
|
}; |
286 |
|
|