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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@254 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-01-30 00:22:05 +00:00
parent 9cdbeaf9f2
commit 209f169cbc
414 changed files with 6935 additions and 10462 deletions
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28
src/pair_table.cpp
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@ -1,7 +1,7 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
www.cs.sandia.gov/~sjplimp/lammps.html
Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
@ -28,6 +28,8 @@
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
#define MIN(a,b) ((a) < (b) ? (a) : (b))
#define MAX(a,b) ((a) > (b) ? (a) : (b))
@ -44,15 +46,13 @@
/* ---------------------------------------------------------------------- */
PairTable::PairTable()
PairTable::PairTable(LAMMPS *lmp) : Pair(lmp)
{
ntables = 0;
tables = NULL;
}
/* ----------------------------------------------------------------------
free all arrays
------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- */
PairTable::~PairTable()
{
@ -972,20 +972,20 @@ void PairTable::single(int i, int j, int itype, int jtype, double rsq,
}
/* ----------------------------------------------------------------------
return the cutoff for tabled potentials
called only by KSpace solvers to determine pairwise Coulombic cutoff
KSpace requires that all pairwise cutoffs be the same
loop over all tables not just those indexed by tabindex[i][j]
return the Coulomb cutoff for tabled potentials
called by KSpace solvers which require that all pairwise cutoffs be the same
loop over all tables not just those indexed by tabindex[i][j] since
no way to know which tables are active since pair::init() not yet called
------------------------------------------------------------------------- */
double PairTable::cut_coul()
void PairTable::extract_long(double *p_cut_coul)
{
if (ntables == 0) error->all("All pair coeffs are not set");
double cut = tables[0].cut;
double cut_coul = tables[0].cut;
for (int m = 1; m < ntables; m++)
if (tables[m].cut != cut)
if (tables[m].cut != cut_coul)
error->all("Pair table cutoffs must all be equal to use with KSpace");
return cut;
*p_cut_coul = cut_coul;
}