# | Line 37 | Line 37 | namespace oopse { | |
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37 | namespace oopse { | |
38 | ||
39 | struct CharmmTorsionParameter { | |
40 | + | double kchi; |
41 | int n; | |
41 | – | double k; |
42 | double delta; | |
43 | }; | |
44 | ||
# | Line 63 | Line 63 | class CharmmTorsionType : public TorsionType{ | |
63 | } | |
64 | } | |
65 | ||
66 | < | void setCharmmTorsionParameter(int n, double k, double delta) { |
66 | > | void setCharmmTorsionParameter(double kchi, int n, double delta) { |
67 | CharmmTorsionParameter param; | |
68 | + | param.kchi = kchi; |
69 | param.n = n; | |
69 | – | param.k = k; |
70 | param.delta = delta; | |
71 | setCharmmTorsionParameter(param); | |
72 | } |
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+ | Added lines |
< | Changed lines |
> | Changed lines |