version 1.1123 | version 1.1124 |
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Bool ComputeNonbondedUtil::commOnly; | Bool ComputeNonbondedUtil::commOnly; |
Bool ComputeNonbondedUtil::fixedAtomsOn; | Bool ComputeNonbondedUtil::fixedAtomsOn; |
| Bool ComputeNonbondedUtil::qmForcesOn; |
BigReal ComputeNonbondedUtil::cutoff; | BigReal ComputeNonbondedUtil::cutoff; |
BigReal ComputeNonbondedUtil::cutoff2; | BigReal ComputeNonbondedUtil::cutoff2; |
float ComputeNonbondedUtil::cutoff2_f; | float ComputeNonbondedUtil::cutoff2_f; |
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commOnly = simParams->commOnly; | commOnly = simParams->commOnly; |
fixedAtomsOn = ( simParams->fixedAtomsOn && ! simParams->fixedAtomsForces ); | fixedAtomsOn = ( simParams->fixedAtomsOn && ! simParams->fixedAtomsForces ); |
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| qmForcesOn = simParams->qmForcesOn ; |
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cutoff = simParams->cutoff; | cutoff = simParams->cutoff; |
cutoff2 = cutoff*cutoff; | cutoff2 = cutoff*cutoff; |
cutoff2_f = cutoff2; | cutoff2_f = cutoff2; |