version 1.1124 | version 1.1125 |
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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; |
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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; |
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| } 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); |
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| 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); |
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| A6_f = A6; B6_f = B6; C6_f = C6; |
| A12_f = A12; B12_f = B12; C12_f = C12; |
| switchOn_f = switchOn; |
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} | } |
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} | } |
else | else |
{ | { |