# | Line 272 | Line 272 | class Shapes_FF : public ForceFields{ (public) | |
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272 | torsion_set* the_torsions ); | |
273 | ||
274 | void initForceField(); | |
275 | – | |
276 | – | void parseShapeFile(string shapeFileName, ShapeAtomType* st); |
275 | ||
276 | void calcRcut( void ); | |
277 | + | |
278 | + | void parseShapeFile(string shapeFileName, ShapeAtomType* st); |
279 | ||
280 | private: | |
281 | ||
282 | double findLargestContactDistance(ShapeAtomType* st); | |
283 | + | double findCutoffDistance(ShapeAtomType* st); |
284 | double shapesRcut; | |
285 | + | double bigContact; |
286 | ||
287 | }; | |
288 |
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