| # | Line 62 | Line 62 | namespace OpenMD { | |
|---|---|---|
| 62 | atom2_(atom2), | |
| 63 | bondType_(bt) {} | |
| 64 | virtual ~Bond() {} | |
| 65 | < | void calcForce() { |
| 65 | > | void calcForce(bool doParticlePot) { |
| 66 | RealType len; | |
| 67 | RealType dvdr; | |
| 68 | Vector3d r12; | |
| # | Line 76 | Line 76 | namespace OpenMD { | |
| 76 | ||
| 77 | atom1_->addFrc(-force); | |
| 78 | atom2_->addFrc(force); | |
| 79 | < | |
| 80 | < | atom1_->addParticlePot(potential_); |
| 81 | < | atom2_->addParticlePot(potential_); |
| 79 | > | if (doParticlePot) { |
| 80 | > | atom1_->addParticlePot(potential_); |
| 81 | > | atom2_->addParticlePot(potential_); |
| 82 | > | } |
| 83 | } | |
| 84 | ||
| 85 | RealType getPotential() { | |
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