ComputeNonbondedBase2.h File Reference

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Macros
#define	p_j   (p_1+j)
#define	pExt_j_m   (pExt_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	pExt_j_m   (pExt_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	pExt_j_m   (pExt_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	fullf_j   (fullf_1+j)

Functions
	ALCHPAIR (myLambda=ALCH1(lambdaUp) ALCH2(lambdaDown) ALCH3(lambdaUp) ALCH4(lambdaDown);FEP(myLambda2=ALCH1(lambda2Up) ALCH2(lambda2Down) ALCH3(lambda2Up) ALCH4(lambda2Down);) myElecLambda=ALCH1(elecLambdaUp) ALCH2(elecLambdaDown) ALCH3(elecLambdaUp) ALCH4(elecLambdaDown);FEP(myElecLambda2=ALCH1(elecLambda2Up) ALCH2(elecLambda2Down) ALCH3(elecLambda2Up) ALCH4(elecLambda2Down);) myVdwLambda=ALCH1(vdwLambdaUp) ALCH2(vdwLambdaDown) ALCH3(vdwLambdaUp) ALCH4(vdwLambdaDown);FEP(myVdwLambda2=ALCH1(vdwLambda2Up) ALCH2(vdwLambda2Down) ALCH3(vdwLambda2Up) ALCH4(vdwLambda2Down);) ALCH1(myRepLambda=repLambdaUp) ALCH2(myRepLambda=repLambdaDown);FEP(ALCH1(myRepLambda2=repLambda2Up) ALCH2(myRepLambda2=repLambda2Down);) ALCH1(myVdwShift=vdwShiftUp) ALCH2(myVdwShift=vdwShiftDown);FEP(ALCH1(myVdwShift2=vdwShift2Up) ALCH2(myVdwShift2=vdwShift2Down);)) for(k=0
	TABENERGY (register const int tabtype=-1 -(lj_pars->A< 0 ? lj_pars->A :0);) BigReal kqq

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];#define p_j #define pExt_j_m BigReal diffa=r2list[k] - r2_table[table_i];#define table_four_i const int lj_index=2 *p_j-> vdwType	MODIFIED (+1)
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

Macro Definition Documentation

f_j [1/3]

#define f_j   (f_1+j)

Referenced by for().

f_j [2/3]

#define f_j   (f_1+j)

f_j [3/3]

#define f_j   (f_1+j)

fullf_j

#define fullf_j   (fullf_1+j)

Referenced by for().

lj_pars [1/3]

#define lj_pars   (lj_row+lj_index)

lj_pars [2/3]

#define lj_pars   (lj_row+lj_index)

Referenced by ExclElem::computeForce().

lj_pars [3/3]

#define lj_pars   (lj_row+lj_index)

Definition at line 81 of file ComputeNonbondedBase2.h.

p_j [1/3]

#define p_j   (p_1+j)

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

p_j [2/3]

#define p_j   (p_1+j)

p_j [3/3]

#define p_j   (p_1+j)

pExt_j_m [1/3]

#define pExt_j_m   (pExt_1+j)

pExt_j_m [2/3]

#define pExt_j_m   (pExt_1+j)

pExt_j_m [3/3]

#define pExt_j_m   (pExt_1+j)

table_four_i [1/3]

#define table_four_i   (table_four + 16*table_i)

Referenced by ExclElem::computeForce().

table_four_i [2/3]

#define table_four_i   (table_four + 16*table_i)

table_four_i [3/3]

#define table_four_i   (table_four + 16*table_i)

Function Documentation

ALCHPAIR()

ALCHPAIR ( myLambda  = ALCH1(lambdaUp) ALCH2(lambdaDown) ALCH3(lambdaUp) ALCH4(lambdaDown);FEP(myLambda2=ALCH1(lambda2Up) ALCH2(lambda2Down) ALCH3(lambda2Up) ALCH4(lambda2Down);) myElecLambda=ALCH1(elecLambdaUp) ALCH2(elecLambdaDown) ALCH3(elecLambdaUp) ALCH4(elecLambdaDown);FEP(myElecLambda2=ALCH1(elecLambda2Up) ALCH2(elecLambda2Down) ALCH3(elecLambda2Up) ALCH4(elecLambda2Down);) myVdwLambda=ALCH1(vdwLambdaUp) ALCH2(vdwLambdaDown) ALCH3(vdwLambdaUp) ALCH4(vdwLambdaDown);FEP(myVdwLambda2=ALCH1(vdwLambda2Up) ALCH2(vdwLambda2Down) ALCH3(vdwLambda2Up) ALCH4(vdwLambda2Down);) ALCH1(myRepLambda=repLambdaUp) ALCH2(myRepLambda=repLambdaDown);FEP(ALCH1(myRepLambda2=repLambda2Up) ALCH2(myRepLambda2=repLambda2Down);) ALCH1(myVdwShift=vdwShiftUp) ALCH2(myVdwShift=vdwShiftDown);FEP(ALCH1(myVdwShift2=vdwShift2Up) ALCH2(myVdwShift2=vdwShift2Down);) )

pure virtual

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

TABENERGY()

TABENERGY

(

register const int

tabtype = -1 -(lj_pars->A< 0 ? lj_pars->A :0);

)

Variable Documentation

MODIFIED

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]; #define p_j #define pExt_j_m BigReal diffa = r2list[k] - r2_table[table_i]; #define table_four_i const int lj_index = 2 * p_j-> vdwType MODIFIED(+1)

Definition at line 80 of file ComputeNonbondedBase2.h.

Referenced by for().

p_ij_x

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

Definition at line 149 of file ComputeNonbondedBase2.h.

Referenced by for().

p_ij_y

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

Definition at line 150 of file ComputeNonbondedBase2.h.

Referenced by for().

p_ij_z

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

Definition at line 151 of file ComputeNonbondedBase2.h.

Referenced by for().