Go to the source code of this file.
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| 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 |
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| TABENERGY (register const int tabtype=-1 -(lj_pars->A< 0 ? lj_pars->A :0);) BigReal kqq |
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◆ f_j [1/3]
◆ f_j [2/3]
◆ f_j [3/3]
◆ fullf_j
#define fullf_j (fullf_1+j) |
◆ lj_pars [1/3]
#define lj_pars (lj_row+lj_index) |
◆ lj_pars [2/3]
#define lj_pars (lj_row+lj_index) |
◆ lj_pars [3/3]
#define lj_pars (lj_row+lj_index) |
◆ p_j [1/3]
◆ p_j [2/3]
◆ p_j [3/3]
◆ table_four_i [1/3]
#define table_four_i (table_four + 16*table_i) |
◆ 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) |
◆ 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);) | ) |
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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); | ) |
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◆ 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 BigReal diffa = r2list[k] - r2_table[table_i]; #define table_four_i const int lj_index = 2 * p_j-> vdwType MODIFIED(+1) |
◆ p_ij_x
register const BigReal p_ij_x = p_i_x - p_j->position.x |
◆ p_ij_y
register const BigReal p_ij_y = p_i_y - p_j->position.y |
◆ p_ij_z
register const BigReal p_ij_z = p_i_z - p_j->position.z |