ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

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

Browse Source
This commit is contained in:
sjplimp
2007-01-30 00:22:05 +00:00
parent 9cdbeaf9f2
commit 209f169cbc
414 changed files with 6935 additions and 10462 deletions
Download Patch File Download Diff File Expand all files Collapse all files

67
src/KSPACE/pppm.cpp
View File

@ -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
@ -25,12 +25,7 @@
#include "comm.h"
#include "neighbor.h"
#include "force.h"
#include "pair_buck_coul_long.h"
#include "pair_lj_cut_coul_long.h"
#include "pair_lj_charmm_coul_long.h"
#include "pair_lj_class2_coul_long.h"
#include "pair_lj_cut_coul_long_tip4p.h"
#include "pair_table.h"
#include "pair.h"
#include "bond.h"
#include "angle.h"
#include "domain.h"
@ -39,6 +34,8 @@
#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))
@ -50,7 +47,7 @@
/* ---------------------------------------------------------------------- */
PPPM::PPPM(int narg, char **arg) : KSpace(narg, arg)
PPPM::PPPM(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg)
{
if (narg != 1) error->all("Illegal kspace_style pppm command");
@ -128,41 +125,35 @@ void PPPM::init()
deallocate();
// insure use of valid pair_style with long-range Coulombics
// set cutoff to short-range Coulombic cutoff
// insure use of long (or table) pair_style with long-range Coulombics
// set cutoff to Pair's short-range Coulombic cutoff
qqrd2e = force->qqrd2e;
Pair *pair = force->pair_match("long");
if (pair == NULL) pair = force->pair_match("table");
if (pair == NULL) error->all("KSpace style is incompatible with Pair style");
pair->extract_long(&cutoff);
// insure use of TIP4P pair_style with TIP4P long-range Coulombics
// set TIP4P params from Pair's params
qdist = 0.0;
Pair *anypair;
if (force->pair == NULL)
error->all("Pair style is incompatible with KSpace style");
else if (anypair = force->pair_match("buck/coul/long"))
cutoff = ((PairBuckCoulLong *) anypair)->cut_coul;
else if (anypair = force->pair_match("lj/cut/coul/long"))
cutoff = ((PairLJCutCoulLong *) anypair)->cut_coul;
else if (anypair = force->pair_match("lj/charmm/coul/long"))
cutoff = ((PairLJCharmmCoulLong *) anypair)->cut_coul;
else if (anypair = force->pair_match("lj/class2/coul/long"))
cutoff = ((PairLJClass2CoulLong *) anypair)->cut_coul;
else if (anypair = force->pair_match("lj/cut/coul/long/tip4p")) {
if (strcmp(force->kspace_style,"pppm/tip4p") != 0)
error->all("Pair style is incompatible with KSpace style");
cutoff = ((PairLJCutCoulLongTIP4P *) anypair)->cut_coul;
qdist = ((PairLJCutCoulLongTIP4P *) anypair)->qdist;
typeO = ((PairLJCutCoulLongTIP4P *) anypair)->typeO;
typeH = ((PairLJCutCoulLongTIP4P *) anypair)->typeH;
int typeA = ((PairLJCutCoulLongTIP4P *) anypair)->typeA;
int typeB = ((PairLJCutCoulLongTIP4P *) anypair)->typeB;
pair = force->pair_match("tip4p");
if (strcmp(force->kspace_style,"pppm/tip4p") != 0 && pair != NULL)
error->all("KSpace style is incompatible with Pair style");
if (strcmp(force->kspace_style,"pppm/tip4p") == 0 && pair == NULL)
error->all("KSpace style is incompatible with Pair style");
if (pair) {
int typeA,typeB;
pair->extract_tip4p(&qdist,&typeO,&typeH,&typeA,&typeB);
if (force->angle == NULL || force->bond == NULL)
error->all("Bond and angle potentials must be defined for TIP4P");
double theta = force->angle->equilibrium_angle(typeA);
double blen = force->bond->equilibrium_distance(typeB);
alpha = qdist / (2.0 * cos(0.5*theta) * blen);
}
else if (anypair = force->pair_match("table"))
cutoff = ((PairTable *) anypair)->cut_coul();
else error->all("Pair style is incompatible with KSpace style");
}
// compute qsum & qsqsum and warn if not charge-neutral
@ -698,17 +689,17 @@ void PPPM::allocate()
int tmp;
fft1 = new FFT3d(world,nx_pppm,ny_pppm,nz_pppm,
fft1 = new FFT3d(lmp,world,nx_pppm,ny_pppm,nz_pppm,
nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
0,0,&tmp);
fft2 = new FFT3d(world,nx_pppm,ny_pppm,nz_pppm,
fft2 = new FFT3d(lmp,world,nx_pppm,ny_pppm,nz_pppm,
nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
0,0,&tmp);
remap = new Remap(world,
remap = new Remap(lmp,world,
nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
1,0,0,2);