| # | Line 60 | Line 60 | namespace oopse { | |
|---|---|---|
| 60 | Bond(Atom* atom1, Atom* atom2, BondType* bt) : atom1_(atom1), atom2_(atom2), bondType_(bt) {} | |
| 61 | virtual ~Bond() {} | |
| 62 | void calcForce() { | |
| 63 | < | double len; |
| 64 | < | double dvdr; |
| 63 | > | RealType len; |
| 64 | > | RealType dvdr; |
| 65 | Vector3d r12; | |
| 66 | Vector3d force; | |
| 67 | ||
| # | Line 75 | Line 75 | namespace oopse { | |
| 75 | atom2_->addFrc(force); | |
| 76 | } | |
| 77 | ||
| 78 | < | double getPotential() { |
| 78 | > | RealType getPotential() { |
| 79 | return potential_; | |
| 80 | } | |
| 81 | ||
| # | Line 92 | Line 92 | namespace oopse { | |
| 92 | } | |
| 93 | ||
| 94 | private: | |
| 95 | < | double potential_; |
| 95 | > | RealType potential_; |
| 96 | Atom* atom1_; | |
| 97 | Atom* atom2_; | |
| 98 | BondType* bondType_; /**< bond type */ | |
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