| version 1.1059 | version 1.1060 |
|---|
| |
| ResizeArray<plint> goodglist; | ResizeArray<plint> goodglist; |
| ResizeArray<plint> pairlistx; | ResizeArray<plint> pairlistx; |
| ResizeArray<plint> pairlistm; | ResizeArray<plint> pairlistm; |
| | |
| | ResizeArray<plint> pairlistnAlch; |
| | ResizeArray<plint> pairlistnA0; |
| | ResizeArray<plint> pairlistnA1; |
| | ResizeArray<plint> pairlistxA1; |
| | ResizeArray<plint> pairlistmA1; |
| | ResizeArray<plint> pairlistnA2; |
| | ResizeArray<plint> pairlistxA2; |
| | ResizeArray<plint> pairlistmA2; |
| | ResizeArray<plint> pairlistnA3; |
| | ResizeArray<plint> pairlistxA3; |
| | ResizeArray<plint> pairlistmA3; |
| | ResizeArray<plint> pairlistnA4; |
| | ResizeArray<plint> pairlistxA4; |
| | ResizeArray<plint> pairlistmA4; |
| | |
| ResizeArray<plint> pairlist; | ResizeArray<plint> pairlist; |
| ResizeArray<plint> pairlist2; | ResizeArray<plint> pairlist2; |
| ResizeArray<short> vdwtype_array; | ResizeArray<short> vdwtype_array; |
| |
| electEnergyIndex, fullElectEnergyIndex, vdwEnergyIndex, | electEnergyIndex, fullElectEnergyIndex, vdwEnergyIndex, |
| //sd-db | //sd-db |
| electEnergyIndex_s, fullElectEnergyIndex_s, vdwEnergyIndex_s, | electEnergyIndex_s, fullElectEnergyIndex_s, vdwEnergyIndex_s, |
| | electEnergyIndex_ti_1, fullElectEnergyIndex_ti_1, vdwEnergyIndex_ti_1, |
| | electEnergyIndex_ti_2, fullElectEnergyIndex_ti_2, vdwEnergyIndex_ti_2, |
| //sd-de | //sd-de |
| TENSOR(virialIndex), TENSOR(fullElectVirialIndex), | TENSOR(virialIndex), TENSOR(fullElectVirialIndex), |
| VECTOR(pairVDWForceIndex), VECTOR(pairElectForceIndex), | VECTOR(pairVDWForceIndex), VECTOR(pairElectForceIndex), |
| |
| // static BigReal d0; | // static BigReal d0; |
| //sd-db | //sd-db |
| static Bool fepOn; | static Bool fepOn; |
| | static Bool thermInt; |
| static BigReal lambda; | static BigReal lambda; |
| static BigReal lambda2; | static BigReal lambda2; |
| static BigReal fepVdwShiftCoeff; | static BigReal fepVdwShiftCoeff; |
| static BigReal fepElecLambdaStart; | static BigReal fepElecLambdaStart; |
| static BigReal fepVdwLambdaEnd; | static BigReal fepVdwLambdaEnd; |
| | static Bool decouple; |
| //sd-de | //sd-de |
| static Bool lesOn; | static Bool lesOn; |
| static int lesFactor; | static int lesFactor; |
| |
| static void calc_self_energy_merge_fullelect_fep (nonbonded *); | static void calc_self_energy_merge_fullelect_fep (nonbonded *); |
| static void calc_self_energy_slow_fullelect_fep (nonbonded *); | static void calc_self_energy_slow_fullelect_fep (nonbonded *); |
| | |
| | static void calc_pair_energy_ti(nonbonded *); |
| | static void calc_pair_ti(nonbonded *); |
| | static void calc_pair_energy_fullelect_ti (nonbonded *); |
| | static void calc_pair_fullelect_ti (nonbonded *); |
| | static void calc_pair_energy_merge_fullelect_ti (nonbonded *); |
| | static void calc_pair_merge_fullelect_ti (nonbonded *); |
| | static void calc_pair_energy_slow_fullelect_ti (nonbonded *); |
| | static void calc_pair_slow_fullelect_ti (nonbonded *); |
| | static void calc_self_energy_ti (nonbonded *); |
| | static void calc_self_ti (nonbonded *); |
| | static void calc_self_energy_fullelect_ti (nonbonded *); |
| | static void calc_self_fullelect_ti (nonbonded *); |
| | static void calc_self_energy_merge_fullelect_ti (nonbonded *); |
| | static void calc_self_merge_fullelect_ti (nonbonded *); |
| | static void calc_self_energy_slow_fullelect_ti (nonbonded *); |
| | static void calc_self_slow_fullelect_ti (nonbonded *); |
| | |
| //locally enhanced sampling calcualtion | //locally enhanced sampling calcualtion |
| static void calc_pair_les(nonbonded *); | static void calc_pair_les(nonbonded *); |
| static void calc_pair_energy_les(nonbonded *); | static void calc_pair_energy_les(nonbonded *); |