| version 1.1124 | version 1.1125 |
|---|
| |
| float ComputeNonbondedUtil::k_vdwb_f; | float ComputeNonbondedUtil::k_vdwb_f; |
| float ComputeNonbondedUtil::cutoff_3_f; | float ComputeNonbondedUtil::cutoff_3_f; |
| float ComputeNonbondedUtil::cutoff_6_f; | float ComputeNonbondedUtil::cutoff_6_f; |
| | float ComputeNonbondedUtil::switchOn_f; |
| | float ComputeNonbondedUtil::A6_f; |
| | float ComputeNonbondedUtil::B6_f; |
| | float ComputeNonbondedUtil::C6_f; |
| | float ComputeNonbondedUtil::A12_f; |
| | float ComputeNonbondedUtil::B12_f; |
| | float ComputeNonbondedUtil::C12_f; |
| BigReal ComputeNonbondedUtil::c0; | BigReal ComputeNonbondedUtil::c0; |
| BigReal ComputeNonbondedUtil::c1; | BigReal ComputeNonbondedUtil::c1; |
| BigReal ComputeNonbondedUtil::c3; | BigReal ComputeNonbondedUtil::c3; |
| |
| k_vdwb_f = k_vdwb = cutoff3 / ( cutoff3 - switchOn3 ); | k_vdwb_f = k_vdwb = cutoff3 / ( cutoff3 - switchOn3 ); |
| cutoff_3_f = cutoff_3 = 1. / cutoff3; | cutoff_3_f = cutoff_3 = 1. / cutoff3; |
| cutoff_6_f = cutoff_6 = 1. / cutoff6; | cutoff_6_f = cutoff_6 = 1. / cutoff6; |
| | |
| | } else if ( simParams->martiniSwitching ) { // switching fxn for Martini RBCG |
| | |
| | BigReal p6 = 6; |
| | BigReal A6 = p6 * ((p6+1)*switchOn-(p6+4)*cutoff)/(pow(cutoff,p6+2)*pow(cutoff-switchOn,2)); |
| | BigReal B6 = -p6 * ((p6+1)*switchOn-(p6+3)*cutoff)/(pow(cutoff,p6+2)*pow(cutoff-switchOn,3)); |
| | BigReal C6 = 1.0/pow(cutoff,p6)-A6/3.0*pow(cutoff-switchOn,3)-B6/4.0*pow(cutoff-switchOn,4); |
| | |
| | BigReal p12 = 12; |
| | BigReal A12 = p12 * ((p12+1)*switchOn-(p12+4)*cutoff)/(pow(cutoff,p12+2)*pow(cutoff-switchOn,2)); |
| | BigReal B12 = -p12 * ((p12+1)*switchOn-(p12+3)*cutoff)/(pow(cutoff,p12+2)*pow(cutoff-switchOn,3)); |
| | BigReal C12 = 1.0/pow(cutoff,p12)-A12/3.0*pow(cutoff-switchOn,3)-B12/4.0*pow(cutoff-switchOn,4); |
| | |
| | A6_f = A6; B6_f = B6; C6_f = C6; |
| | A12_f = A12; B12_f = B12; C12_f = C12; |
| | switchOn_f = switchOn; |
| | |
| } | } |
| | |
| } | } |
| else | else |
| { | { |