ComputeNonbondedBase2.h File Reference

Go to the source code of this file.

Defines

#define p_j   (p_1+j)
#define table_four_i   (table_four + 16*table_i)
#define lj_pars   (lj_row+lj_index)
#define f_j   (f_1+j)
#define p_j   (p_1+j)
#define table_four_i   (table_four + 16*table_i)
#define lj_pars   (lj_row+lj_index)
#define f_j   (f_1+j)
#define p_j   (p_1+j)
#define table_four_i   (table_four + 16*table_i)
#define CODE_REDUNDANT   0

Functions

 EXCLUDED (FAST(foo bar)) EXCLUDED(MODIFIED(foo bar)) EXCLUDED(NORMAL(foo bar)) NORMAL(MODIFIED(foo bar)) ALCHPAIR(NOT_ALCHPAIR(foo bar)) ALCHPAIR(myLambda
 FEP (myLambda2=ALCH1(lambda2Up) ALCH2(lambda2Down);) myElecLambda
 FEP (myElecLambda2=ALCH1(elecLambda2Up) ALCH2(elecLambda2Down);) myVdwLambda
 FEP (myVdwLambda2=ALCH1(vdwLambda2Up) ALCH2(vdwLambda2Down);) myVdwShift
 FEP (myVdwShift2=ALCH1(vdwShift2Up) ALCH2(vdwShift2Down);)) for(k=0
 TABENERGY (register const int tabtype=-1-(lj_pars->A< 0?lj_pars->A:0);) BigReal kqq
 ALCHPAIR (const BigReal r2=r2list[k]-r2_delta;FEP(fep_vdw_forceandenergies(A, B, r2, myVdwShift, myVdwShift2, switchdist2, cutoff2, myVdwLambda, myVdwLambda2, Fep_WCA_repuOn, Fep_WCA_dispOn, Fep_Wham, WCA_rcut1, WCA_rcut2, WCA_rcut3, switchfactor, vdwForceSwitching, LJcorrection,&alch_vdw_energy,&alch_vdw_force,&alch_vdw_energy_2,&alch_vdw_energy_2_Left);) TI(ti_vdw_force_energy_dUdl(A, B, r2, myVdwShift, switchdist2, cutoff2, myVdwLambda, alchVdwShiftCoeff, switchfactor, vdwForceSwitching, LJcorrection,&alch_vdw_energy,&alch_vdw_force,&alch_vdw_dUdl);)) if(tabtype >=0)
 if (ComputeNonbondedUtil::goMethod==2)

Variables

k< npairi;++k){TABENERGY(const
int numtypes=simParams-> 
tableNumTypes
const float table_spacing = simParams->tableSpacing
const int npertype = (int) (namdnearbyint(simParams->tableMaxDist / simParams->tableSpacing) + 1)
int table_i = (r2iilist[2*k] >> 14) + r2_delta_expc
const int j = pairlisti[k]
BigReal diffa = r2list[k] - r2_table[table_i]
register const BigReal p_ij_x = p_i_x - p_j->position.x
register const BigReal p_ij_y = p_i_y - p_j->position.y
register const BigReal p_ij_z = p_i_z - p_j->position.z
const BigReal A = scaling * lj_pars->A
const BigReal B = scaling * lj_pars->B
BigReal vdw_d = A * table_four_i[0] - B * table_four_i[4]
BigReal vdw_c = A * table_four_i[1] - B * table_four_i[5]
BigReal vdw_b = A * table_four_i[2] - B * table_four_i[6]
BigReal vdw_a = A * table_four_i[3] - B * table_four_i[7]
BigReal goNonnative = 0
BigReal goForce = 0
register const CompAtomExtpExt_j = pExt_1 + j
 fast_c = vdw_c
 fast_b = vdw_b
 fast_a = vdw_a
register BigReal fast_dir
BigReal force_r = LAM(lambda_pair *) fast_dir


Define Documentation

#define CODE_REDUNDANT   0

Referenced by ALCHPAIR().

#define f_j   (f_1+j)

#define f_j   (f_1+j)

#define lj_pars   (lj_row+lj_index)

#define lj_pars   (lj_row+lj_index)

Referenced by ExclElem::computeForce().

#define p_j   (p_1+j)

Definition at line 91 of file ComputeNonbondedBase2.h.

#define p_j   (p_1+j)

Definition at line 91 of file ComputeNonbondedBase2.h.

#define p_j   (p_1+j)

Definition at line 91 of file ComputeNonbondedBase2.h.

Referenced by ExclElem::computeForce(), pairlist_from_pairlist(), and SELF().

#define table_four_i   (table_four + 16*table_i)

Definition at line 99 of file ComputeNonbondedBase2.h.

#define table_four_i   (table_four + 16*table_i)

Definition at line 99 of file ComputeNonbondedBase2.h.

#define table_four_i   (table_four + 16*table_i)

Definition at line 99 of file ComputeNonbondedBase2.h.

Referenced by ExclElem::computeForce().


Function Documentation

ALCHPAIR ( const BigReal  r2 = r2list[k] - r2_delta;   FEP(fep_vdw_forceandenergies(A,B,r2,myVdwShift,myVdwShift2,switchdist2,          cutoff2, myVdwLambda, myVdwLambda2, Fep_WCA_repuOn, Fep_WCA_dispOn,          Fep_Wham, WCA_rcut1, WCA_rcut2, WCA_rcut3, switchfactor,          vdwForceSwitching, LJcorrection, &alch_vdw_energy, &alch_vdw_force,           &alch_vdw_energy_2, &alch_vdw_energy_2_Left);) TI(ti_vdw_force_energy_dUdl(A,B,r2,myVdwShift,switchdist2,          cutoff2, myVdwLambda, alchVdwShiftCoeff, switchfactor,          vdwForceSwitching, LJcorrection, &alch_vdw_energy, &alch_vdw_force,           &alch_vdw_dUdl);)  )  [pure virtual]

Definition at line 224 of file ComputeNonbondedBase2.h.

References ALCHPAIR, CODE_REDUNDANT, ENERGY, FAST, fast_a, fast_b, fast_c, fast_dir, FEP, GO, ComputeNonbondedUtil::goGroPair, CompAtomExt::id, INT, j, LAM, MODIFIED, NAMD_die(), namdnearbyint, NOENERGY, NORMAL, NOT_ALCHPAIR, npertype, p_ij_x, p_ij_y, p_ij_z, SHORT, TABENERGY, table_spacing, and TI.

00254                           {
00255           register BigReal r1;
00256           r1 = sqrt(p_ij_x*p_ij_x + p_ij_y*p_ij_y + p_ij_z*p_ij_z);
00257 
00258           //CkPrintf("%i %i %f %f %i\n", npertype, tabtype, r1, table_spacing, (int) (namdnearbyint(r1 / table_spacing)));
00259           register int eneraddress;
00260           eneraddress = 2 * ((npertype * tabtype) + ((int) namdnearbyint(r1 / table_spacing)));
00261           //CkPrintf("Using distance bin %i for distance %f\n", eneraddress, r1);
00262 #ifndef A2_QPX
00263           vdw_d = 0.;
00264           vdw_c = 0.;
00265           vdw_b = table_ener[eneraddress + 1] / r1;
00266           vdw_a = (-1/2.) * diffa * vdw_b;
00267 #else
00268           vec_insert(0.,                               vdw_v, 0);
00269           vec_insert(0.,                               vdw_v, 1);
00270           vec_insert(table_ener[eneraddress + 1] / r1, vdw_v, 2);
00271           vec_insert((-1/2.) * diffa * vdw_b,          vdw_v, 3);
00272 #endif
00273           ENERGY(
00274             register BigReal vdw_val = table_ener[eneraddress];
00275             //CkPrintf("Found vdw energy of %f\n", vdw_val);
00276             vdwEnergy += LAM(lambda_pair *) vdw_val;
00277             FEP( vdwEnergy_s += d_lambda_pair * vdw_val; )
00278             FEP( vdwEnergy_s_Left += d_lambda_pair * vdw_val; )
00279           )
00280         }  else {

EXCLUDED ( FAST(foo bar)   ) 

Copyright (c) 1995, 1996, 1997, 1998, 1999, 2000 by The Board of Trustees of the University of Illinois. All rights reserved.

FEP ( myVdwShift2  = ALCH1(vdwShift2Up) ALCH2(vdwShift2Down);  )  [pure virtual]

FEP ( myVdwLambda2  = ALCH1(vdwLambda2Up) ALCH2(vdwLambda2Down);  ) 

FEP ( myElecLambda2  = ALCH1(elecLambda2Up) ALCH2(elecLambda2Down);  ) 

FEP ( myLambda2  = ALCH1(lambda2Up) ALCH2(lambda2Down);  ) 

if ( ComputeNonbondedUtil::goMethod  = = 2  ) 

Definition at line 427 of file ComputeNonbondedBase2.h.

References CompAtomExt::id, and pExt_j.

Referenced by ComputeNonbondedCUDA::assignPatches(), bondedForcesKernel(), Molecule::build_gridforce_params(), ProxyMgr::buildSpanningTree0(), calcGBISPhase(), ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), GridforceFullBaseGrid::compute_d2V(), GridforceFullBaseGrid::compute_dV(), ExclElem::computeForce(), ImproperElem::computeForce(), DihedralElem::computeForce(), WorkDistrib::createAtomLists(), cuda_check_pme_forces(), ComputeSphericalBC::doForce(), ComputeNonbondedSelf::doForce(), ComputeNonbondedPair::doForce(), ComputeCylindricalBC::doForce(), ComputeNonbondedCUDA::doWork(), ComputeNonbondedCUDA::finishReductions(), ComputeNonbondedCUDA::finishWork(), GBIS_P1_Kernel(), GBIS_P3_Kernel(), Molecule::get_fep_bonded_type(), GlobalMasterIMD::get_vmd_forces(), GlobalMasterSymmetry::GlobalMasterSymmetry(), GlobalMasterTMD::GlobalMasterTMD(), OptPmePencilMapZ::initialize(), OptPmePencilMapY::initialize(), ComputePmeCUDADevice::initialize(), ComputePmeMgr::initialize(), initializePmeGrid(), memusage_mallinfo(), Controller::minimize(), Sequencer::minimizeMoveDownhill(), modifiedExclusionForcesKernel(), ComputeNonbondedCUDA::noWork(), pairlistFromAll(), Patch::positionsReady(), Molecule::prepare_qm(), ComputeQM::processFullQM(), HomePatch::qmSwapAtoms(), Parameters::read_parm(), SimParameters::readExtendedSystem(), Sequencer::reassignVelocities(), Controller::reassignVelocities(), HomePatch::receiveResult(), ComputeFmmSerialMgr::recvCoord(), ComputeQMMgr::recvPntChrg(), ProxyMgr::recvProxies(), reduceVariables(), rescale_nonperiodic_cell(), Sequencer::rescaleaccelMD(), Sequencer::runComputeObjects(), ComputeQM::saveResults(), SELF(), ComputePmeMgr::sendDataPart(), setup_grids(), ComputePmeCUDAMgr::setupPencils(), spread_charge(), Sequencer::submitMinimizeReductions(), and BroadcastMgr::~BroadcastMgr().

00427                                               {
00428          goForce = mol->get_go_force2(p_ij_x, p_ij_y, p_ij_z, pExt_i.id, pExt_j->id,&goNative,&goNonnative);
00429        } else {

TABENERGY ( register const int  tabtype = -1-(lj_pars->A< 0?lj_pars->A:0);  ) 


Variable Documentation

const BigReal A = scaling * lj_pars->A

Definition at line 207 of file ComputeNonbondedBase2.h.

Referenced by ExclElem::computeForce(), ImproperElem::computeForce(), DihedralElem::computeForce(), CrosstermElem::computeForce(), crosstermForce(), Molecule::get_gro_force2(), get_lattice_from_ts(), Parameters::get_vdw_params(), ARestraint::GetAngle(), ARestraint::GetDihe(), ADiheRestraint::GetGrad(), AnAngleRestraint::GetGrad(), ADistRestraint::GetGrad(), GetRestraint(), PairTable::GroGaussCompare(), PairTable::GroLJCompare(), proc_dihedralgrad(), proc_getdihedral(), and Lattice::set().

const BigReal B = scaling * lj_pars->B

Definition at line 208 of file ComputeNonbondedBase2.h.

Referenced by ExclElem::computeForce(), ImproperElem::computeForce(), DihedralElem::computeForce(), CrosstermElem::computeForce(), crosstermForce(), get_lattice_from_ts(), Parameters::get_vdw_params(), ARestraint::GetAngle(), ARestraint::GetDihe(), ADiheRestraint::GetGrad(), AnAngleRestraint::GetGrad(), ADistRestraint::GetGrad(), PairTable::GroGaussCompare(), PairTable::GroLJCompare(), proc_dihedralgrad(), proc_getdihedral(), and Lattice::set().

BigReal diffa = r2list[k] - r2_table[table_i]

Definition at line 97 of file ComputeNonbondedBase2.h.

Referenced by ComputeNonbondedCUDA::build_force_table(), buildForceAndEnergyTable(), ExclElem::computeForce(), and exclusionForce().

fast_a = vdw_a

Definition at line 477 of file ComputeNonbondedBase2.h.

Referenced by ALCHPAIR(), and ExclElem::computeForce().

fast_b = vdw_b

Definition at line 476 of file ComputeNonbondedBase2.h.

Referenced by ALCHPAIR(), and ExclElem::computeForce().

fast_c = vdw_c

Definition at line 475 of file ComputeNonbondedBase2.h.

Referenced by ALCHPAIR(), and ExclElem::computeForce().

register BigReal fast_dir

Initial value:

                  (diffa * fast_d + fast_c) * diffa + fast_b

Definition at line 483 of file ComputeNonbondedBase2.h.

Referenced by ALCHPAIR(), and ExclElem::computeForce().

BigReal force_r = LAM(lambda_pair *) fast_dir

Definition at line 486 of file ComputeNonbondedBase2.h.

BigReal goForce = 0

Definition at line 425 of file ComputeNonbondedBase2.h.

Referenced by Molecule::get_go_force(), and Molecule::get_go_force_new().

BigReal goNonnative = 0

Definition at line 424 of file ComputeNonbondedBase2.h.

const int j = pairlisti[k]

Definition at line 89 of file ComputeNonbondedBase2.h.

Referenced by ComputePmeCUDAMgr::activate_pencils(), Controller::adaptTempInit(), Controller::adaptTempUpdate(), Controller::adaptTempWriteRestart(), ARestraintManager::AddForces(), after_backend_init(), ALCHPAIR(), anterpolation(), CudaComputeNonbonded::assignPatches(), ComputeNonbondedCUDA::assignPatches(), CudaComputeNonbonded::assignPatchesOnPe(), average(), OptPmeZPencil::backward_fft(), PmeZPencil::backward_fft(), Sequencer::berendsenPressure(), bin_evaluation_1away(), bitshiftTileListDepth(), HomePatch::boxClosed(), build12Excls(), build13Excls(), build14Excls(), ComputeNonbondedCUDA::build_exclusions(), Molecule::build_go_arrays(), Molecule::build_go_sigmas(), Molecule::build_go_sigmas2(), ComputeNonbondedCUDA::build_lj_table(), buildBondData(), buildExclusions(), WorkDistrib::buildNodeAwarePeOrdering(), buildSortKeys(), HomePatch::buildSpanningTree(), buildTileListsBBKernel(), ExclusionSignature::buildTuples(), calc_one_theta(), calc_theta_dtheta(), Sequencer::calcFixVirial(), ComputeNonbondedUtil::calcGBIS(), ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), cffti1(), ComputePmeMgr::chargeGridReady(), MsmGridCutoffKernel< C1Vector, C1Matrix >::compute(), GridforceFullSubGrid::compute_b(), compute_b_spline(), GridforceFullBaseGrid::compute_d2V(), GridforceFullBaseGrid::compute_d3V(), GridforceFullBaseGrid::compute_dV(), OptPmeRealSpace::compute_forces(), MsmC1HermiteGridCutoff::compute_specialized(), GridforceFullBaseGrid::compute_V(), GridforceLiteGrid::compute_VdV(), GridforceFullBaseGrid::compute_VdV(), CrosstermElem::computeForce(), ComputePmeMgr::copyPencils(), ComputeMgr::createComputes(), Rebalancer::createSpanningTree(), crossterm_setup(), cuda_init_bspline_coeffs(), Rebalancer::decrSTLoad(), HomePatch::depositMigration(), dftmod(), MigrateAtomsCombinedMsg::distribute(), HomePatch::doAtomMigration(), ComputeSphericalBC::doForce(), ComputeCylindricalBC::doForce(), ComputeMsmMgr::doneVirialContrib(), HomePatch::doPairlistCheck(), PatchMap::downstream(), ComputeNonbondedCUDA::doWork(), HashPool< T >::dump_tables(), dumpbench(), msm::Grid< Vtype >::extract(), msm::GridFixed< T, N >::extract(), PmeAtomFiler::fileAtoms(), OptPmeRealSpace::fill_charges(), fillSortKeys(), ComputeNonbondedCUDA::finishWork(), flipNum(), Patch::forceBoxClosed(), forward_back_sub(), OptPmeZPencil::forward_fft(), PmeZPencil::forward_fft(), GBIS_P1_Kernel(), GBIS_P2_Kernel(), GBIS_P3_Kernel(), generateAtomTypeTable(), GridforceFullMainGrid::get_all_gridvals(), DihedralTable::getIndex(), DihedralTable::getParams(), gridcutoff(), GromacsTopFile::GromacsTopFile(), HomePatch::hardWallDrude(), AtomSigInfo::hash(), Rebalancer::incrSTLoad(), Lattice::index(), DeviceCUDA::initialize(), ComputePmeCUDADevice::initialize(), ComputeMsmMgr::initialize(), ComputePmeMgr::initialize_computes(), OptPmeMgr::initialize_pencils(), ComputePmeCUDAMgr::initialize_pencils(), ComputePmeMgr::initialize_pencils(), ComputePmeCUDADevice::initializePatches(), initializePmeMap(), ParallelIOMgr::integrateMigratedAtoms(), interpolation(), Matrix4::inverse(), Sequencer::langevinPiston(), LJTable::LJTable(), lu_decomp_nopivot(), lubksb(), ludcmp(), main(), Rebalancer::makeHeaps(), PatchMap::makePatches(), Rebalancer::makeTwoHeaps(), OptPmeZPencil::many_to_many_recv_grid(), OptPmeXPencil::many_to_many_recv_trans(), OptPmeYPencil::many_to_many_recv_trans(), OptPmeZPencil::many_to_many_recv_untrans(), OptPmeYPencil::many_to_many_recv_untrans(), OptPmeYPencil::many_to_many_send(), OptPmeZPencil::many_to_many_send_trans(), OptPmeZPencil::many_to_many_send_ungrid(), OptPmeXPencil::many_to_many_send_untrans(), ComputePmeCUDADevice::mergeForcesOnPatch(), Sequencer::minimizeMoveDownhill(), mollify(), Sequencer::multigratorPressure(), Sequencer::multigratorTemperature(), Matrix4Symmetry::multmatrix(), Matrix4::multmatrix(), Matrix4TMD::multmatrix(), NAMD_find_first_word(), Sequencer::newMinimizeDirection(), RefineTorusLB::newRefine(), obj_transmult(), cptr_sortop_priority::operator()(), cr_sortop_reverse_priority::operator()(), cr_sortop_distance::operator()(), msm::Grid< Vtype >::operator+=(), msm::GridFixed< T, N >::operator+=(), outputCompressedFile(), PatchMap::pack(), pairlist_from_pairlist(), pairlistFromAll(), passb(), passf(), PDB::PDB(), HomePatch::positionsReady(), parm::preadln(), Molecule::print_go_params(), Molecule::print_go_sigmas(), print_Matrix4(), ComputeMap::printComputeMap(), LdbCoordinator::printLocalLdbReport(), PatchMap::printPatchMap(), ComputeQM::processFullQM(), ComputeQMMgr::procQMRes(), prolongation(), prolongation_factored(), MsmBlockKernel< Vtype, Mtype >::prolongationKernel(), pubdz3d(), pubz3d(), pubzd3d(), HomePatch::rattle1(), parm::read_fortran_12I6(), Molecule::read_go_file(), ParallelIOMgr::readPerAtomInfo(), Molecule::receive_GoMolecule(), OptPmeZPencil::recv_grid(), PmeZPencil::recv_grid(), OptPmeXPencil::recv_trans(), OptPmeYPencil::recv_trans(), PmeXPencil::recv_trans(), PmeYPencil::recv_trans(), OptPmeZPencil::recv_untrans(), OptPmeYPencil::recv_untrans(), PmeZPencil::recv_untrans(), PmeYPencil::recv_untrans(), ComputePmeCUDADevice::recvAtoms(), ParallelIOMgr::recvAtomsToHomePatchProcs(), ComputeMsmSerialMgr::recvCoord(), ComputeGBISserMgr::recvCoord(), ComputeFmmSerialMgr::recvCoord(), ComputeExtMgr::recvCoord(), ComputeQMMgr::recvPartQM(), repackTileListsKernel(), replica_min_double(), LdbCoordinator::requiredProxies(), restriction(), restriction_factored(), MsmBlockKernel< Vtype, Mtype >::restrictionKernel(), Sequencer::scalePositionsVelocities(), PDBData::scan(), ComputeNonbondedUtil::select(), SELF(), Molecule::send_GoMolecule(), PmeYPencil::send_subset_trans(), PmeZPencil::send_subset_trans(), PmeYPencil::send_subset_untrans(), PmeXPencil::send_subset_untrans(), OptPmeYPencil::send_trans(), OptPmeZPencil::send_trans(), PmeYPencil::send_trans(), PmeZPencil::send_trans(), OptPmeZPencil::send_ungrid(), PmeZPencil::send_ungrid(), OptPmeYPencil::send_untrans(), OptPmeXPencil::send_untrans(), PmeYPencil::send_untrans(), PmeXPencil::send_untrans(), ParallelIOMgr::sendAtomsToHomePatchProcs(), ComputePmeMgr::sendDataPart(), ComputePmeMgr::sendPencils(), ComputePmeMgr::sendPencilsPart(), ComputePmeMgr::sendTransSubset(), ComputePmeMgr::sendUngridSubset(), ComputePmeMgr::sendUntransSubset(), GridforceFullMainGrid::set_all_gridvals(), MsmC1HermiteGridCutoff::setup(), MsmGridCutoff::setup(), setup_bins_k_away(), setup_grids(), sortEntries_selectionSort(), WorkDistrib::sortPmePes(), NamdHybridLB::splitComputes(), ComputeMgr::splitComputes(), storeInReverse(), Sequencer::submitHalfstep(), ComputeNonbondedUtil::submitPressureProfileData(), Sequencer::submitReductions(), tcl_append_matrix(), tcl_get_matrix(), Matrix4Symmetry::transpose(), Matrix4::transpose(), Matrix4TMD::transpose(), transpose_xyz_yzx_device(), ComputePmeMgr::ungridCalc(), PatchMap::unpack(), ARestraint::UpdateCOMs(), ParallelIOMgr::updateMolInfo(), eABF1D::writefile(), and ComputePmeCUDADevice::~ComputePmeCUDADevice().

const int npertype = (int) (namdnearbyint(simParams->tableMaxDist / simParams->tableSpacing) + 1)

Definition at line 85 of file ComputeNonbondedBase2.h.

Referenced by ALCHPAIR().

register const BigReal p_ij_x = p_i_x - p_j->position.x

Definition at line 194 of file ComputeNonbondedBase2.h.

Referenced by ALCHPAIR().

register const BigReal p_ij_y = p_i_y - p_j->position.y

Definition at line 195 of file ComputeNonbondedBase2.h.

Referenced by ALCHPAIR().

register const BigReal p_ij_z = p_i_z - p_j->position.z

Definition at line 196 of file ComputeNonbondedBase2.h.

Referenced by ALCHPAIR().

register const CompAtomExt* pExt_j = pExt_1 + j

Definition at line 426 of file ComputeNonbondedBase2.h.

Referenced by if().

int table_i = (r2iilist[2*k] >> 14) + r2_delta_expc

Definition at line 88 of file ComputeNonbondedBase2.h.

Referenced by ComputeNonbondedCUDA::build_force_table(), buildForceAndEnergyTable(), ExclElem::computeForce(), and exclusionForce().

const float table_spacing = simParams->tableSpacing

Definition at line 84 of file ComputeNonbondedBase2.h.

Referenced by ALCHPAIR(), and Parameters::read_ener_table().

k<npairi; ++k) { TABENERGY( const int numtypes = simParams-> tableNumTypes

Definition at line 83 of file ComputeNonbondedBase2.h.

BigReal vdw_a = A * table_four_i[3] - B * table_four_i[7]

Definition at line 213 of file ComputeNonbondedBase2.h.

Referenced by ExclElem::computeForce().

BigReal vdw_b = A * table_four_i[2] - B * table_four_i[6]

Definition at line 212 of file ComputeNonbondedBase2.h.

Referenced by ExclElem::computeForce().

BigReal vdw_c = A * table_four_i[1] - B * table_four_i[5]

Definition at line 211 of file ComputeNonbondedBase2.h.

Referenced by ExclElem::computeForce().

BigReal vdw_d = A * table_four_i[0] - B * table_four_i[4]

Definition at line 210 of file ComputeNonbondedBase2.h.

Referenced by ExclElem::computeForce().


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