git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@254 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
143
src/force.cpp
143
src/force.cpp
@ -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
|
||||
@ -24,8 +24,6 @@
|
||||
#include "dihedral.h"
|
||||
#include "improper.h"
|
||||
#include "kspace.h"
|
||||
#include "temperature.h"
|
||||
#include "pressure.h"
|
||||
#include "group.h"
|
||||
#include "memory.h"
|
||||
#include "error.h"
|
||||
@ -36,7 +34,6 @@
|
||||
#define ImproperInclude
|
||||
#define PairInclude
|
||||
#define KSpaceInclude
|
||||
#define TempInclude
|
||||
#include "style.h"
|
||||
#undef BondInclude
|
||||
#undef AngleInclude
|
||||
@ -44,16 +41,15 @@
|
||||
#undef ImproperInclude
|
||||
#undef PairInclude
|
||||
#undef KSpaceInclude
|
||||
#undef TempInclude
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
|
||||
#define MIN(a,b) ((a) < (b) ? (a) : (b))
|
||||
#define MAX(a,b) ((a) > (b) ? (a) : (b))
|
||||
|
||||
#define DELTA 1
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
Force::Force()
|
||||
Force::Force(LAMMPS *lmp) : Pointers(lmp)
|
||||
{
|
||||
dimension = 3;
|
||||
newton = newton_pair = newton_bond = 1;
|
||||
@ -84,20 +80,6 @@ Force::Force()
|
||||
strcpy(improper_style,str);
|
||||
kspace_style = new char[n];
|
||||
strcpy(kspace_style,str);
|
||||
|
||||
// default temperature = group all and style full
|
||||
|
||||
ntemp = maxtemp = 0;
|
||||
templist = NULL;
|
||||
|
||||
char **arg = new char*[3];
|
||||
arg[0] = "default";
|
||||
arg[1] = "all";
|
||||
arg[2] = "full";
|
||||
add_temp(3,arg,0);
|
||||
delete [] arg;
|
||||
|
||||
pressure = new Pressure;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
@ -117,10 +99,6 @@ Force::~Force()
|
||||
if (dihedral) delete dihedral;
|
||||
if (improper) delete improper;
|
||||
if (kspace) delete kspace;
|
||||
|
||||
for (int i = 0; i < ntemp; i++) delete templist[i];
|
||||
memory->sfree(templist);
|
||||
delete pressure;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
@ -137,9 +115,6 @@ void Force::init()
|
||||
if (angle) angle->init();
|
||||
if (dihedral) dihedral->init();
|
||||
if (improper) improper->init();
|
||||
|
||||
for (int itemp = 0; itemp < ntemp; itemp++) templist[itemp]->init();
|
||||
pressure->init();
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
@ -167,7 +142,7 @@ Pair *Force::new_pair(char *style)
|
||||
|
||||
#define PairClass
|
||||
#define PairStyle(key,Class) \
|
||||
else if (strcmp(style,#key) == 0) return new Class();
|
||||
else if (strcmp(style,#key) == 0) return new Class(lmp);
|
||||
#include "style.h"
|
||||
#undef PairClass
|
||||
|
||||
@ -176,16 +151,18 @@ Pair *Force::new_pair(char *style)
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
return ptr to current pair class or hybrid sub-class if matches style
|
||||
return ptr to current pair class or hybrid sub-class if it contains word
|
||||
else return NULL
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
Pair *Force::pair_match(char *style)
|
||||
Pair *Force::pair_match(char *word)
|
||||
{
|
||||
if (strcmp(pair_style,style) == 0) return pair;
|
||||
if (strstr(pair_style,word) == 0) return pair;
|
||||
else if (strcmp(pair_style,"hybrid") == 0) {
|
||||
PairHybrid *hpair = (PairHybrid *) pair;
|
||||
for (int i = 0; i < hpair->nstyles; i++)
|
||||
if (strcmp(hpair->keywords[i],style) == 0) return hpair->styles[i];
|
||||
PairHybrid *pair_hybrid = (PairHybrid *) pair;
|
||||
for (int i = 0; i < pair_hybrid->nstyles; i++)
|
||||
if (strstr(pair_hybrid->keywords[i],word) == 0)
|
||||
return pair_hybrid->styles[i];
|
||||
}
|
||||
return NULL;
|
||||
}
|
||||
@ -215,7 +192,7 @@ Bond *Force::new_bond(char *style)
|
||||
|
||||
#define BondClass
|
||||
#define BondStyle(key,Class) \
|
||||
else if (strcmp(style,#key) == 0) return new Class();
|
||||
else if (strcmp(style,#key) == 0) return new Class(lmp);
|
||||
#include "style.h"
|
||||
#undef BondClass
|
||||
|
||||
@ -263,7 +240,7 @@ Angle *Force::new_angle(char *style)
|
||||
|
||||
#define AngleClass
|
||||
#define AngleStyle(key,Class) \
|
||||
else if (strcmp(style,#key) == 0) return new Class();
|
||||
else if (strcmp(style,#key) == 0) return new Class(lmp);
|
||||
#include "style.h"
|
||||
#undef AngleClass
|
||||
|
||||
@ -296,7 +273,7 @@ Dihedral *Force::new_dihedral(char *style)
|
||||
|
||||
#define DihedralClass
|
||||
#define DihedralStyle(key,Class) \
|
||||
else if (strcmp(style,#key) == 0) return new Class();
|
||||
else if (strcmp(style,#key) == 0) return new Class(lmp);
|
||||
#include "style.h"
|
||||
#undef DihedralClass
|
||||
|
||||
@ -329,7 +306,7 @@ Improper *Force::new_improper(char *style)
|
||||
|
||||
#define ImproperClass
|
||||
#define ImproperStyle(key,Class) \
|
||||
else if (strcmp(style,#key) == 0) return new Class();
|
||||
else if (strcmp(style,#key) == 0) return new Class(lmp);
|
||||
#include "style.h"
|
||||
#undef ImproperClass
|
||||
|
||||
@ -350,7 +327,7 @@ void Force::create_kspace(int narg, char **arg)
|
||||
|
||||
#define KSpaceClass
|
||||
#define KSpaceStyle(key,Class) \
|
||||
else if (strcmp(arg[0],#key) == 0) kspace = new Class(narg-1,&arg[1]);
|
||||
else if (strcmp(arg[0],#key) == 0) kspace = new Class(lmp,narg-1,&arg[1]);
|
||||
#include "style.h"
|
||||
#undef KSpaceClass
|
||||
|
||||
@ -397,88 +374,6 @@ void Force::set_special(int narg, char **arg)
|
||||
} else error->all("Illegal special_bonds command");
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
create a new temperature
|
||||
called from input script or fixes that create temperature
|
||||
if flag, then allow overwrite of existing temperature with same ID
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void Force::add_temp(int narg, char **arg, int flag)
|
||||
{
|
||||
if (narg < 3) error->all("Illegal temperature command");
|
||||
|
||||
// error checks
|
||||
|
||||
int itemp;
|
||||
for (itemp = 0; itemp < ntemp; itemp++)
|
||||
if (strcmp(arg[0],templist[itemp]->id) == 0) break;
|
||||
if (flag == 0 && itemp < ntemp) error->all("Reuse of temperature ID");
|
||||
|
||||
int igroup = group->find(arg[1]);
|
||||
if (igroup == -1) error->all("Could not find temperature group ID");
|
||||
|
||||
// if resetting existing temperature, delete it first
|
||||
|
||||
int newflag = 1;
|
||||
if (itemp < ntemp) {
|
||||
newflag = 0;
|
||||
delete templist[itemp];
|
||||
}
|
||||
|
||||
// extend Temperature list if necessary
|
||||
|
||||
if (itemp == maxtemp) {
|
||||
maxtemp += DELTA;
|
||||
templist = (Temperature **)
|
||||
memory->srealloc(templist,maxtemp*sizeof(Temperature *),
|
||||
"modify:templist");
|
||||
}
|
||||
|
||||
// create the Temperature class
|
||||
|
||||
if (0) return; // dummy line to enable else-if macro expansion
|
||||
|
||||
#define TempClass
|
||||
#define TempStyle(key,Class) \
|
||||
else if (strcmp(arg[2],#key) == 0) templist[itemp] = new Class(narg,arg);
|
||||
#include "style.h"
|
||||
#undef TempClass
|
||||
|
||||
else error->all("Invalid temperature style");
|
||||
|
||||
if (newflag) ntemp++;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
return ptr to temperature that matches ID
|
||||
else return NULL
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
Temperature *Force::find_temp(char *id)
|
||||
{
|
||||
for (int itemp = 0; itemp < ntemp; itemp++)
|
||||
if (strcmp(id,templist[itemp]->id) == 0) return templist[itemp];
|
||||
return NULL;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
modify temperature parameters
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void Force::modify_temp(int narg, char **arg)
|
||||
{
|
||||
if (narg < 2) error->all("Illegal temperature_modify command");
|
||||
|
||||
// lookup Temperature ID
|
||||
|
||||
int itemp;
|
||||
for (itemp = 0; itemp < ntemp; itemp++)
|
||||
if (strcmp(arg[0],templist[itemp]->id) == 0) break;
|
||||
if (itemp == ntemp) error->all("Could not find temp_modify ID");
|
||||
|
||||
templist[itemp]->modify_params(narg-1,&arg[1]);
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
compute bounds implied by numeric str with a possible wildcard asterik
|
||||
nmax = upper bound
|
||||
|
||||
Reference in New Issue
Block a user