PressureProfile.h File Reference

#include "common.h"

Go to the source code of this file.

Functions

void pp_clamp (int &n, int nslabs)
void pp_reduction (int nslabs, int n1, int n2, int atype1, int atype2, int numtypes, BigReal vxx, BigReal vyy, BigReal vzz, BigReal *reduction)


Function Documentation

void pp_clamp ( int &  n,
int  nslabs 
) [inline]

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

Definition at line 15 of file PressureProfile.h.

Referenced by TholeElem::computeForce(), ImproperElem::computeForce(), GromacsPairElem::computeForce(), DihedralElem::computeForce(), CrosstermElem::computeForce(), BondElem::computeForce(), AnisoElem::computeForce(), AngleElem::computeForce(), and SELF().

00015                                          {
00016   int a = n < 0 ? nslabs : 0;
00017   int b = n >= nslabs ? nslabs : 0;
00018   n += a-b;
00019 }

void pp_reduction ( int  nslabs,
int  n1,
int  n2,
int  atype1,
int  atype2,
int  numtypes,
BigReal  vxx,
BigReal  vyy,
BigReal  vzz,
BigReal reduction 
) [inline]

Definition at line 22 of file PressureProfile.h.

Referenced by TholeElem::computeForce(), ImproperElem::computeForce(), GromacsPairElem::computeForce(), DihedralElem::computeForce(), CrosstermElem::computeForce(), BondElem::computeForce(), AnisoElem::computeForce(), and AngleElem::computeForce().

00025                                             {
00026 
00027   int slaboffset = atype1*numtypes + atype2;
00028   reduction += slaboffset * 3*nslabs;
00029 
00030   vxx *= 0.5;
00031   vyy *= 0.5;
00032   vzz *= 0.5;
00033   reduction[3*n1  ] += vxx;
00034   reduction[3*n1+1] += vyy;
00035   reduction[3*n1+2] += vzz;
00036   reduction[3*n2  ] += vxx;
00037   reduction[3*n2+1] += vyy;
00038   reduction[3*n2+2] += vzz;
00039 }


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