ComputeNonbondedBase.h File Reference

#include "Parameters.h"
#include "PatchMap.h"
#include "ComputeNonbondedBase2KNL.h"
#include "ComputeNonbondedBase2.h"

Go to the source code of this file.

Defines

#define NAME   CLASSNAME(calc)
#define PAIR(X)   X
#define CLASS   ComputeNonbondedPair
#define CLASSNAME(X)   ENERGYNAME( X ## _pair )
#define SELF(X)   X
#define CLASS   ComputeNonbondedSelf
#define CLASSNAME(X)   ENERGYNAME( X ## _self )
#define ENERGY(X)
#define NOENERGY(X)   X
#define ENERGYNAME(X)   SLOWONLYNAME( X )
#define FAST(X)   X
#define NOFAST(X)
#define SLOWONLYNAME(X)   MERGEELECTNAME( X )
#define SHORT(X)   X
#define NOSHORT(X)
#define MERGEELECTNAME(X)   FULLELECTNAME( X )
#define FULLELECTNAME(X)   TABENERGYNAME( X )
#define FULL(X)
#define NOFULL(X)   X
#define TABENERGYNAME(X)   FEPNAME( X )
#define TABENERGY(X)
#define NOTABENERGY(X)   X
#define FEPNAME(X)   LAST( X )
#define FEP(X)
#define ALCHPAIR(X)
#define NOT_ALCHPAIR(X)   X
#define LES(X)
#define INT(X)
#define PPROF(X)
#define LAM(X)
#define CUDA(X)
#define ALCH(X)
#define TI(X)
#define GO(X)
#define CUDA(X)   X
#define LAST(X)   X
#define KNL_MAKE_DEPENDS_INCLUDE
#define KNL(X)
#define NOKNL(X)   X
#define COMPONENT_DOTPRODUCT(A, B)   ((A##_x * B##_x) + (A##_y * B##_y) + (A##_z * B##_z))
#define NORMAL(X)   X
#define EXCLUDED(X)
#define MODIFIED(X)
#define PRAGMA_SIMD
#define NORMAL(X)
#define EXCLUDED(X)
#define MODIFIED(X)   X

Functions

 SELF (PAIR(foo bar)) LES(FEP(foo bar)) LES(INT(foo bar)) FEP(INT(foo bar)) LAM(INT(foo bar)) FEP(NOENERGY(foo bar)) ENERGY(NOENERGY(foo bar)) TABENERGY(NOTABENERGY(foo bar)) void ComputeNonbondedUtil


Define Documentation

#define ALCH (  ) 

Definition at line 152 of file ComputeNonbondedBase.h.

Referenced by SELF().

#define ALCHPAIR (  ) 

Definition at line 145 of file ComputeNonbondedBase.h.

Referenced by ALCHPAIR().

#define CLASS   ComputeNonbondedSelf

Definition at line 54 of file ComputeNonbondedBase.h.

#define CLASS   ComputeNonbondedPair

Definition at line 54 of file ComputeNonbondedBase.h.

#define CLASSNAME (  )     ENERGYNAME( X ## _self )

Definition at line 55 of file ComputeNonbondedBase.h.

#define CLASSNAME (  )     ENERGYNAME( X ## _pair )

Definition at line 55 of file ComputeNonbondedBase.h.

#define COMPONENT_DOTPRODUCT ( A,
B   )     ((A##_x * B##_x) + (A##_y * B##_y) + (A##_z * B##_z))

Referenced by SELF().

#define CUDA (  )     X

Definition at line 201 of file ComputeNonbondedBase.h.

#define CUDA (  ) 

Definition at line 201 of file ComputeNonbondedBase.h.

#define ENERGY (  ) 

Definition at line 68 of file ComputeNonbondedBase.h.

Referenced by ALCHPAIR(), and SELF().

#define ENERGYNAME (  )     SLOWONLYNAME( X )

Definition at line 70 of file ComputeNonbondedBase.h.

#define EXCLUDED (  ) 

#define EXCLUDED (  ) 

#define FAST (  )     X

Definition at line 81 of file ComputeNonbondedBase.h.

Referenced by ALCHPAIR(), and SELF().

#define FEP (  ) 

Definition at line 144 of file ComputeNonbondedBase.h.

Referenced by ALCHPAIR(), and SELF().

#define FEPNAME (  )     LAST( X )

Definition at line 143 of file ComputeNonbondedBase.h.

#define FULL (  ) 

Definition at line 108 of file ComputeNonbondedBase.h.

Referenced by SELF().

#define FULLELECTNAME (  )     TABENERGYNAME( X )

Definition at line 107 of file ComputeNonbondedBase.h.

#define GO (  ) 

Definition at line 154 of file ComputeNonbondedBase.h.

Referenced by ALCHPAIR(), and SELF().

#define INT (  ) 

Definition at line 148 of file ComputeNonbondedBase.h.

Referenced by ALCHPAIR(), and SELF().

#define KNL (  ) 

Referenced by SELF().

#define KNL_MAKE_DEPENDS_INCLUDE

#define LAM (  ) 

Definition at line 150 of file ComputeNonbondedBase.h.

Referenced by ALCHPAIR().

#define LAST (  )     X

Definition at line 204 of file ComputeNonbondedBase.h.

#define LES (  ) 

Definition at line 147 of file ComputeNonbondedBase.h.

Referenced by SELF().

#define MERGEELECTNAME (  )     FULLELECTNAME( X )

Definition at line 96 of file ComputeNonbondedBase.h.

#define MODIFIED (  )     X

#define MODIFIED (  ) 

Referenced by ALCHPAIR().

#define NAME   CLASSNAME(calc)

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

Definition at line 40 of file ComputeNonbondedBase.h.

#define NOENERGY (  )     X

Definition at line 69 of file ComputeNonbondedBase.h.

Referenced by ALCHPAIR(), and SELF().

#define NOFAST (  ) 

Definition at line 82 of file ComputeNonbondedBase.h.

#define NOFULL (  )     X

Definition at line 109 of file ComputeNonbondedBase.h.

#define NOKNL (  )     X

Referenced by SELF().

#define NORMAL (  ) 

#define NORMAL (  )     X

Referenced by ALCHPAIR().

#define NOSHORT (  ) 

Definition at line 95 of file ComputeNonbondedBase.h.

Referenced by SELF().

#define NOT_ALCHPAIR (  )     X

Definition at line 146 of file ComputeNonbondedBase.h.

Referenced by ALCHPAIR().

#define NOTABENERGY (  )     X

Definition at line 122 of file ComputeNonbondedBase.h.

#define PAIR (  )     X

Definition at line 44 of file ComputeNonbondedBase.h.

Referenced by SELF().

#define PPROF (  ) 

Definition at line 149 of file ComputeNonbondedBase.h.

Referenced by SELF().

#define PRAGMA_SIMD

#define SELF (  )     X

Definition at line 53 of file ComputeNonbondedBase.h.

Referenced by SELF().

#define SHORT (  )     X

Definition at line 94 of file ComputeNonbondedBase.h.

Referenced by ALCHPAIR(), and SELF().

#define SLOWONLYNAME (  )     MERGEELECTNAME( X )

Definition at line 83 of file ComputeNonbondedBase.h.

#define TABENERGY (  ) 

Definition at line 121 of file ComputeNonbondedBase.h.

Referenced by ALCHPAIR().

#define TABENERGYNAME (  )     FEPNAME( X )

Definition at line 120 of file ComputeNonbondedBase.h.

#define TI (  ) 

Definition at line 153 of file ComputeNonbondedBase.h.

Referenced by ALCHPAIR(), and SELF().


Function Documentation

SELF ( PAIR(foo bar)   ) 

Definition at line 207 of file ComputeNonbondedBase.h.

References LJTable::TableEntry::A, ALCH, ComputeNonbondedUtil::alchDecouple, ComputeNonbondedUtil::alchDispLambda, ComputeNonbondedUtil::alchElecLambda, ComputeNonbondedUtil::alchLambda2, ComputeNonbondedUtil::alchRepLambda, ComputeNonbondedUtil::alchVdwShiftCoeff, LJTable::TableEntry::B, BOLTZMANN, ComputeNonbondedUtil::c1, ComputeNonbondedUtil::c3, CompAtom::charge, ComputeNonbondedUtil::commOnly, COMPONENT_DOTPRODUCT, COULOMB, cutoff2, ComputeNonbondedUtil::cutoff2, ComputeNonbondedUtil::cutoff2_f, ComputeNonbondedUtil::dielectric_1, ENERGY, EXCHCK_FULL, EXCHCK_MOD, f, f_i_x, f_i_y, f_i_z, FAST, FEP, ComputeNonbondedUtil::Fep_ElecOn, ComputeNonbondedUtil::Fep_WCA_dispOn, ComputeNonbondedUtil::Fep_WCA_repuOn, ComputeNonbondedUtil::Fep_Wham, ExclusionCheck::flags, FULL, Random::gaussian(), Molecule::get_excl_check_for_atom(), Molecule::get_full_exclusions_for_atom(), Molecule::get_mod_exclusions_for_atom(), Molecule::get_qmAtomGroup(), Molecule::GetAtomAlpha(), GO, CompAtomExt::id, if(), nbthole_pair_value::ind1, nbthole_pair_value::ind2, __sort_entry::index, INT, j, KNL, LES, ComputeNonbondedUtil::LJcorrection, ComputeNonbondedUtil::ljTable, ExclusionCheck::max, ExclusionCheck::min, ComputeNonbondedUtil::mol, NAMD_bug(), NAMD_ComputeNonbonded_SortAtoms, Parameters::nbthole_array, NBWORKARRAY, NBWORKARRAYSINIT, NOENERGY, NOKNL, CompAtom::nonbondedGroupSize, NOSHORT, Molecule::numAtoms, Parameters::NumNbtholePairParams, p_j, PAIR, pairlist_from_pairlist(), partition(), CompAtom::partition, plcutoff2, CompAtom::position, pp_clamp(), PPROF, ComputeNonbondedUtil::r2_delta, ComputeNonbondedUtil::r2_delta_exp, RIGID_NONE, Vector::rlength(), ComputeNonbondedUtil::scaling, SELF, SHORT, simParams, ComputeNonbondedUtil::slow_table, sortEntries_bubbleSort(), sortEntries_mergeSort_v1(), sortEntries_mergeSort_v2(), sortEntries_selectionSort(), __sort_entry::sortValue, ComputeNonbondedUtil::switchOn2, ComputeNonbondedUtil::table_noshort, LJTable::table_row(), ComputeNonbondedUtil::table_short, TI, TIMEFACTOR, Random::uniform(), Vector::unit(), ComputeNonbondedUtil::vdwForceSwitching, ComputeNonbondedUtil::WCA_rcut1, ComputeNonbondedUtil::WCA_rcut2, ComputeNonbondedUtil::WCA_rcut3, x, Vector::x, y, Vector::y, z, and Vector::z.


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