ComputeNonbondedBase2.h File Reference

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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
Variables
k< npairi;++k){int table_i=(r2iilist	charge [2 *k] >> 14)+r2_delta_expc;const int j=pairlisti[k];register const CompAtom *p_j=p_1+j;BigReal diffa=r2list[k]-r2_table[table_i];const BigReal *const table_four_i=table_four+16 *table_i;FAST(const LJTable::TableEntry *lj_pars=lj_row+2 *vdwtype_array[j] MODIFIED(+1);) Force *f_j=f_1+j;Force *fullf_j=fullf_1+j;BigReal kqq=kq_i *p_j->
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

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Function Documentation

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);  )

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Variable Documentation

k<npairi; ++k) { int table_i = (r2iilist charge[2*k] >> 14) + r2_delta_expc; const int j = pairlisti[k]; register const CompAtom *p_j = p_1 + j; BigReal diffa = r2list[k] - r2_table[table_i]; const BigReal* const table_four_i = table_four + 16*table_i; FAST( const LJTable::TableEntry * lj_pars = lj_row + 2 * vdwtype_array[j] MODIFIED(+ 1); ) Force *f_j = f_1 + j; Force *fullf_j = fullf_1 + j; BigReal kqq = kq_i * p_j->

Definition at line 102 of file ComputeNonbondedBase2.h. Referenced by CompAtom::CompAtom(), ComputeGridForce::doForce(), GromacsTopFile::getAtom(), getAtomData(), GromacsTopFile::GromacsTopFile(), CompAtom::operator=(), PDB::PDB(), Molecule::print_atoms(), ComputeExtMgr::recvCoord(), Node::reloadCharges(), and Molecule::reloadCharges().

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

Definition at line 106 of file ComputeNonbondedBase2.h.

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

Definition at line 107 of file ComputeNonbondedBase2.h.

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

Definition at line 108 of file ComputeNonbondedBase2.h.

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