A12_f | ComputeNonbondedUtil | privatestatic |
A6_f | ComputeNonbondedUtil | privatestatic |
accelMDOn | ComputeNonbondedUtil | privatestatic |
alchDecouple | ComputeNonbondedUtil | privatestatic |
alchFepOn | ComputeNonbondedUtil | privatestatic |
alchThermIntOn | ComputeNonbondedUtil | privatestatic |
alchVdwShiftCoeff | ComputeNonbondedUtil | privatestatic |
alchWCAOn | ComputeNonbondedUtil | privatestatic |
atomUpdate() | ComputePatchPair | virtual |
avgPositionBox | ComputeNonbondedPair | protected |
B12_f | ComputeNonbondedUtil | privatestatic |
B6_f | ComputeNonbondedUtil | privatestatic |
basePriority | Compute | protected |
bornRadBox | ComputeNonbondedPair | protected |
c0 | ComputeNonbondedUtil | privatestatic |
c1 | ComputeNonbondedUtil | privatestatic |
C12_f | ComputeNonbondedUtil | privatestatic |
c3 | ComputeNonbondedUtil | privatestatic |
c5 | ComputeNonbondedUtil | privatestatic |
c6 | ComputeNonbondedUtil | privatestatic |
C6_f | ComputeNonbondedUtil | privatestatic |
c7 | ComputeNonbondedUtil | privatestatic |
c8 | ComputeNonbondedUtil | privatestatic |
calc_error(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_energy(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_energy_fep(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_energy_fullelect(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_energy_fullelect_fep(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_energy_fullelect_go(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_energy_fullelect_int(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_energy_fullelect_les(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_energy_fullelect_pprof(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_energy_fullelect_tabener(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_energy_fullelect_ti(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_energy_go(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_energy_int(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_energy_les(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_energy_merge_fullelect(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_energy_merge_fullelect_fep(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_energy_merge_fullelect_go(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_energy_merge_fullelect_int(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_energy_merge_fullelect_les(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_energy_merge_fullelect_pprof(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_energy_merge_fullelect_tabener(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_energy_merge_fullelect_ti(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_energy_pprof(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_energy_slow_fullelect(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_energy_slow_fullelect_fep(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_energy_slow_fullelect_go(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_energy_slow_fullelect_les(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_energy_slow_fullelect_pprof(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_energy_slow_fullelect_tabener(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_energy_slow_fullelect_ti(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_energy_tabener(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_energy_ti(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_fullelect(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_fullelect_go(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_fullelect_les(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_fullelect_pprof(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_fullelect_tabener(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_fullelect_ti(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_go(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_les(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_merge_fullelect(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_merge_fullelect_go(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_merge_fullelect_les(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_merge_fullelect_pprof(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_merge_fullelect_tabener(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_merge_fullelect_ti(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_pprof(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_slow_fullelect(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_slow_fullelect_go(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_slow_fullelect_les(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_slow_fullelect_pprof(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_slow_fullelect_tabener(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_slow_fullelect_ti(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_tabener(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_pair_ti(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_energy(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_energy_fep(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_energy_fullelect(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_energy_fullelect_fep(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_energy_fullelect_go(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_energy_fullelect_int(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_energy_fullelect_les(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_energy_fullelect_pprof(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_energy_fullelect_tabener(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_energy_fullelect_ti(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_energy_go(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_energy_int(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_energy_les(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_energy_merge_fullelect(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_energy_merge_fullelect_fep(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_energy_merge_fullelect_go(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_energy_merge_fullelect_int(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_energy_merge_fullelect_les(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_energy_merge_fullelect_pprof(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_energy_merge_fullelect_tabener(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_energy_merge_fullelect_ti(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_energy_pprof(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_energy_slow_fullelect(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_energy_slow_fullelect_fep(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_energy_slow_fullelect_go(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_energy_slow_fullelect_les(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_energy_slow_fullelect_pprof(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_energy_slow_fullelect_tabener(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_energy_slow_fullelect_ti(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_energy_tabener(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_energy_ti(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_fullelect(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_fullelect_go(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_fullelect_les(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_fullelect_pprof(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_fullelect_tabener(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_fullelect_ti(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_go(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_les(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_merge_fullelect(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_merge_fullelect_go(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_merge_fullelect_les(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_merge_fullelect_pprof(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_merge_fullelect_tabener(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_merge_fullelect_ti(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_pprof(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_slow_fullelect(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_slow_fullelect_go(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_slow_fullelect_les(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_slow_fullelect_pprof(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_slow_fullelect_tabener(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_slow_fullelect_ti(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_tabener(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calc_self_ti(nonbonded *) | ComputeNonbondedUtil | privatestatic |
calcFullPair | ComputeNonbondedUtil | privatestatic |
calcFullPairEnergy | ComputeNonbondedUtil | privatestatic |
calcFullSelf | ComputeNonbondedUtil | privatestatic |
calcFullSelfEnergy | ComputeNonbondedUtil | privatestatic |
calcGBIS(nonbonded *params, GBISParamStruct *gbisParams) | ComputeNonbondedUtil | private |
calcMergePair | ComputeNonbondedUtil | privatestatic |
calcMergePairEnergy | ComputeNonbondedUtil | privatestatic |
calcMergeSelf | ComputeNonbondedUtil | privatestatic |
calcMergeSelfEnergy | ComputeNonbondedUtil | privatestatic |
calcPair | ComputeNonbondedUtil | privatestatic |
calcPairEnergy | ComputeNonbondedUtil | privatestatic |
calcSelf | ComputeNonbondedUtil | privatestatic |
calcSelfEnergy | ComputeNonbondedUtil | privatestatic |
calcSlowPair | ComputeNonbondedUtil | privatestatic |
calcSlowPairEnergy | ComputeNonbondedUtil | privatestatic |
calcSlowSelf | ComputeNonbondedUtil | privatestatic |
calcSlowSelfEnergy | ComputeNonbondedUtil | privatestatic |
cid | Compute | |
columnsize | ComputeNonbondedUtil | privatestatic |
commOnly | ComputeNonbondedUtil | privatestatic |
Compute(ComputeID) | Compute | |
ComputeNonbondedPair(ComputeID c, PatchID pid[], int trans[], ComputeNonbondedWorkArrays *_workArrays, int minPartition=0, int maxPartition=1, int numPartitions=1) | ComputeNonbondedPair | |
ComputeNonbondedUtil() | ComputeNonbondedUtil | inlineprivate |
ComputePatchPair(ComputeID c, PatchID pid[], int t[]) | ComputePatchPair | |
computeType | Compute | protected |
corr_table | ComputeNonbondedUtil | privatestatic |
cutoff | ComputeNonbondedUtil | privatestatic |
cutoff2 | ComputeNonbondedUtil | privatestatic |
cutoff2_f | ComputeNonbondedUtil | privatestatic |
cutoff_3 | ComputeNonbondedUtil | privatestatic |
cutoff_3_f | ComputeNonbondedUtil | privatestatic |
cutoff_6 | ComputeNonbondedUtil | privatestatic |
cutoff_6_f | ComputeNonbondedUtil | privatestatic |
dEdaSumBox | ComputeNonbondedPair | protected |
dHdrPrefixBox | ComputeNonbondedPair | protected |
dielectric_1 | ComputeNonbondedUtil | privatestatic |
doForce(CompAtom *p[2], CompAtomExt *pExt[2], Results *r[2]) | ComputeNonbondedPair | protectedvirtual |
doWork() | ComputePatchPair | virtual |
drudeNbthole | ComputeNonbondedUtil | privatestatic |
electEnergyIndex enum value | ComputeNonbondedUtil | private |
electEnergyIndex_s enum value | ComputeNonbondedUtil | private |
electEnergyIndex_ti_1 enum value | ComputeNonbondedUtil | private |
electEnergyIndex_ti_2 enum value | ComputeNonbondedUtil | private |
enqueueWork() | Compute | protected |
ewaldcof | ComputeNonbondedUtil | privatestatic |
exclChecksumIndex enum value | ComputeNonbondedUtil | private |
fast_table | ComputeNonbondedUtil | privatestatic |
finishPatch(int) | Compute | virtual |
fixedAtomsOn | ComputeNonbondedUtil | privatestatic |
forceBox | ComputePatchPair | protected |
full_table | ComputeNonbondedUtil | privatestatic |
fullElectEnergyIndex enum value | ComputeNonbondedUtil | private |
fullElectEnergyIndex_s enum value | ComputeNonbondedUtil | private |
fullElectEnergyIndex_ti_1 enum value | ComputeNonbondedUtil | private |
fullElectEnergyIndex_ti_2 enum value | ComputeNonbondedUtil | private |
gbisP2PatchReady(PatchID, int seq) | Compute | virtual |
gbisP3PatchReady(PatchID, int seq) | Compute | virtual |
gbisParams | ComputeNonbondedPair | |
gbisPhase | Compute | protected |
gbisPhasePriority | Compute | protected |
gbisStepPairlists | ComputeNonbondedPair | protected |
getGBISPhase(void) | Compute | inline |
getNumPatches() | Compute | inline |
goForcesOn | ComputeNonbondedUtil | privatestatic |
goGroPair | ComputeNonbondedUtil | privatestatic |
goMethod | ComputeNonbondedUtil | privatestatic |
goNativeEnergyIndex enum value | ComputeNonbondedUtil | private |
goNonnativeEnergyIndex enum value | ComputeNonbondedUtil | private |
groGaussEnergyIndex enum value | ComputeNonbondedUtil | private |
groLJEnergyIndex enum value | ComputeNonbondedUtil | private |
initialize() | ComputeNonbondedPair | protectedvirtual |
intRad | ComputeNonbondedPair | protected |
intRadBox | ComputeNonbondedPair | protected |
k_vdwa | ComputeNonbondedUtil | privatestatic |
k_vdwa_f | ComputeNonbondedUtil | privatestatic |
k_vdwb | ComputeNonbondedUtil | privatestatic |
k_vdwb_f | ComputeNonbondedUtil | privatestatic |
lambda_table | ComputeNonbondedUtil | privatestatic |
ldObjHandle | Compute | |
lesFactor | ComputeNonbondedUtil | privatestatic |
lesOn | ComputeNonbondedUtil | privatestatic |
lesScaling | ComputeNonbondedUtil | privatestatic |
ljTable | ComputeNonbondedUtil | privatestatic |
localWorkMsg | Compute | |
maxPart | ComputeNonbondedPair | protected |
minPart | ComputeNonbondedPair | protected |
mol | ComputeNonbondedUtil | privatestatic |
noWork() | ComputeNonbondedPair | protectedvirtual |
numAtoms | ComputePatchPair | protected |
numGBISPairlists | ComputeNonbondedPair | protectedstatic |
numParts | ComputeNonbondedPair | protected |
p | ComputePatchPair | protected |
pairInteractionOn | ComputeNonbondedUtil | privatestatic |
pairInteractionSelf | ComputeNonbondedUtil | privatestatic |
pairlists | ComputeNonbondedPair | protected |
pairlistsValid | ComputeNonbondedPair | protected |
pairlistTolerance | ComputeNonbondedPair | protected |
pairlistWarningIndex enum value | ComputeNonbondedUtil | private |
params | ComputeNonbondedPair | |
patch | ComputePatchPair | protected |
patchID | ComputePatchPair | protected |
patchReady(PatchID, int doneMigration, int seq) | Compute | virtual |
pExt | ComputePatchPair | protected |
pi_ewaldcof | ComputeNonbondedUtil | privatestatic |
positionBox | ComputePatchPair | protected |
pressureProfileAtomTypes | ComputeNonbondedUtil | privatestatic |
pressureProfileData | ComputeNonbondedPair | protected |
pressureProfileMin | ComputeNonbondedUtil | privatestatic |
pressureProfileOn | ComputeNonbondedUtil | privatestatic |
pressureProfileReduction | ComputeNonbondedPair | protected |
pressureProfileSlabs | ComputeNonbondedUtil | privatestatic |
pressureProfileThickness | ComputeNonbondedUtil | privatestatic |
priority(void) | Compute | inline |
psiSumBox | ComputeNonbondedPair | protected |
qmForcesOn | ComputeNonbondedUtil | privatestatic |
r | ComputePatchPair | protected |
r2_delta | ComputeNonbondedUtil | privatestatic |
r2_delta_1 | ComputeNonbondedUtil | privatestatic |
r2_delta_exp | ComputeNonbondedUtil | privatestatic |
r2_table | ComputeNonbondedUtil | privatestatic |
reduction | ComputeNonbondedPair | protected |
reductionData | ComputeNonbondedPair | protected |
reductionDataSize enum value | ComputeNonbondedUtil | private |
rowsize | ComputeNonbondedUtil | privatestatic |
scale14 | ComputeNonbondedUtil | privatestatic |
scaling | ComputeNonbondedUtil | privatestatic |
scor_table | ComputeNonbondedUtil | privatestatic |
select(void) | ComputeNonbondedUtil | privatestatic |
sequence(void) | Compute | inline |
setNumPatches(int n) | Compute | inline |
slow_table | ComputeNonbondedUtil | privatestatic |
square(const BigReal &x, const BigReal &y, const BigReal &z) | ComputeNonbondedUtil | inlineprivatestatic |
submitPressureProfileData(BigReal *, SubmitReduction *) | ComputeNonbondedUtil | privatestatic |
submitReductionData(BigReal *, SubmitReduction *) | ComputeNonbondedUtil | privatestatic |
switchOn | ComputeNonbondedUtil | privatestatic |
switchOn2 | ComputeNonbondedUtil | privatestatic |
switchOn_1 | ComputeNonbondedUtil | privatestatic |
switchOn_f | ComputeNonbondedUtil | privatestatic |
table_alloc | ComputeNonbondedUtil | privatestatic |
table_ener | ComputeNonbondedUtil | privatestatic |
table_length | ComputeNonbondedUtil | privatestatic |
table_noshort | ComputeNonbondedUtil | privatestatic |
table_short | ComputeNonbondedUtil | privatestatic |
TENSOR enum value | ComputeNonbondedUtil | private |
trans | ComputePatchPair | protected |
type() | Compute | inline |
v_vdwa | ComputeNonbondedUtil | privatestatic |
v_vdwa_f | ComputeNonbondedUtil | privatestatic |
v_vdwb | ComputeNonbondedUtil | privatestatic |
v_vdwb_f | ComputeNonbondedUtil | privatestatic |
vdw_switch_mode | ComputeNonbondedUtil | privatestatic |
vdwa_table | ComputeNonbondedUtil | privatestatic |
vdwb_table | ComputeNonbondedUtil | privatestatic |
vdwEnergyIndex enum value | ComputeNonbondedUtil | private |
vdwEnergyIndex_s enum value | ComputeNonbondedUtil | private |
vdwEnergyIndex_ti_1 enum value | ComputeNonbondedUtil | private |
vdwEnergyIndex_ti_2 enum value | ComputeNonbondedUtil | private |
vdwForceSwitching | ComputeNonbondedUtil | privatestatic |
VECTOR enum value | ComputeNonbondedUtil | private |
velocityBox | ComputeNonbondedPair | protected |
workArrays | ComputeNonbondedPair | protected |
~Compute() | Compute | virtual |
~ComputeNonbondedPair() | ComputeNonbondedPair | |
~ComputeNonbondedUtil() | ComputeNonbondedUtil | inlineprivate |
~ComputePatchPair() | ComputePatchPair | virtual |