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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3531 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-12-15 01:21:02 +00:00
parent 964f1815d0
commit ff0a4b800c
11 changed files with 776 additions and 17 deletions
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2
src/fix_add_force.cpp → src/fix_addforce.cpp
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@ -13,7 +13,7 @@
#include "string.h"
#include "stdlib.h"
#include "fix_add_force.h"
#include "fix_addforce.h"
#include "atom.h"
#include "update.h"
#include "domain.h"

4
src/fix_add_force.h → src/fix_addforce.h
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@ -11,8 +11,8 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifndef FIX_ADD_FORCE_H
#define FIX_ADD_FORCE_H
#ifndef FIX_ADDFORCE_H
#define FIX_ADDFORCE_H
#include "fix.h"

695
src/fix_ave_histo.cpp Normal file
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@ -0,0 +1,695 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "stdlib.h"
#include "string.h"
#include "fix_ave_histo.h"
#include "atom.h"
#include "update.h"
#include "modify.h"
#include "compute.h"
#include "group.h"
#include "input.h"
#include "variable.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
enum{COMPUTE,FIX,VARIABLE};
enum{ONE,RUNNING};
enum{SCALAR,VECTOR,WINDOW};
enum{GLOBAL,PERATOM,LOCAL};
enum{IGNORE,END,EXTRA};
#define INVOKED_SCALAR 1
#define INVOKED_VECTOR 2
#define INVOKED_ARRAY 4
#define INVOKED_PERATOM 8
#define INVOKED_LOCAL 16
#define BIG 1.0e20
#define MIN(A,B) ((A) < (B)) ? (A) : (B)
#define MAX(A,B) ((A) > (B)) ? (A) : (B)
/* ---------------------------------------------------------------------- */
FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
if (narg < 10) error->all("Illegal fix ave/histo command");
global_freq = nfreq;
vector_flag = 1;
size_vector = 4;
extvector = 0;
array_flag = 1;
size_local_cols = 3;
extarray = 0;
time_depend = 1;
MPI_Comm_rank(world,&me);
nevery = atoi(arg[3]);
nrepeat = atoi(arg[4]);
nfreq = atoi(arg[5]);
lo = atof(arg[6]);
hi = atof(arg[7]);
nbins = atoi(arg[8]);
// scan values to count them
// then read options so know mode = SCALAR/VECTOR before re-reading values
nvalues = 0;
int iarg = 9;
while (iarg < narg) {
if ((strncmp(arg[iarg],"c_",2) == 0) ||
(strncmp(arg[iarg],"f_",2) == 0) ||
(strncmp(arg[iarg],"v_",2) == 0)) {
nvalues++;
iarg++;
} else break;
}
options(narg,arg);
// parse values until one isn't recognized
which = new int[nvalues];
argindex = new int[nvalues];
ids = new char*[nvalues];
value2index = new int[nvalues];
nvalues = 0;
iarg = 9;
while (iarg < narg) {
if ((strncmp(arg[iarg],"c_",2) == 0) ||
(strncmp(arg[iarg],"f_",2) == 0) ||
(strncmp(arg[iarg],"v_",2) == 0)) {
if (arg[iarg][0] == 'c') which[nvalues] = COMPUTE;
else if (arg[iarg][0] == 'f') which[nvalues] = FIX;
else if (arg[iarg][0] == 'v') which[nvalues] = VARIABLE;
int n = strlen(arg[iarg]);
char *suffix = new char[n];
strcpy(suffix,&arg[iarg][2]);
char *ptr = strchr(suffix,'[');
if (ptr) {
if (suffix[strlen(suffix)-1] != ']')
error->all("Illegal fix ave/histo command");
argindex[nvalues] = atoi(ptr+1);
*ptr = '\0';
} else argindex[nvalues] = 0;
n = strlen(suffix) + 1;
ids[nvalues] = new char[n];
strcpy(ids[nvalues],suffix);
nvalues++;
delete [] suffix;
} else break;
iarg++;
}
// setup and error check
// for fix inputs, check that fix frequency is acceptable
if (nevery <= 0) error->all("Illegal fix ave/histo command");
if (nfreq < nevery || nfreq % nevery || (nrepeat-1)*nevery >= nfreq)
error->all("Illegal fix ave/histo command");
if (lo >= hi) error->all("Illegal fix ave/histo command");
if (nbins <= 0) error->all("Illegal fix ave/histo command");
for (int i = 0; i < nvalues; i++) {
if (which[i] == COMPUTE && mode == SCALAR) {
int icompute = modify->find_compute(ids[i]);
if (icompute < 0)
error->all("Compute ID for fix ave/histo does not exist");
if (argindex[i] == 0 && modify->compute[icompute]->scalar_flag == 0)
error->all("Fix ave/histo compute does not calculate a scalar");
if (argindex[i] && modify->compute[icompute]->vector_flag == 0)
error->all("Fix ave/histo compute does not calculate a vector");
if (argindex[i] && argindex[i] > modify->compute[icompute]->size_vector)
error->all("Fix ave/histo compute vector is accessed out-of-range");
} else if (which[i] == COMPUTE && mode == VECTOR) {
int icompute = modify->find_compute(ids[i]);
if (icompute < 0)
error->all("Compute ID for fix ave/histo does not exist");
if (argindex[i] == 0 && modify->compute[icompute]->vector_flag == 0)
error->all("Fix ave/histo compute does not calculate a vector");
if (argindex[i] && modify->compute[icompute]->array_flag == 0)
error->all("Fix ave/histo compute does not calculate a array");
if (argindex[i] &&
argindex[i] > modify->compute[icompute]->size_array_cols)
error->all("Fix ave/histo compute array is accessed out-of-range");
} else if (which[i] == FIX && mode == SCALAR) {
int ifix = modify->find_fix(ids[i]);
if (ifix < 0)
error->all("Fix ID for fix ave/histo does not exist");
if (argindex[i] == 0 && modify->fix[ifix]->scalar_flag == 0)
error->all("Fix ave/histo fix does not calculate a scalar");
if (argindex[i] && modify->fix[ifix]->vector_flag == 0)
error->all("Fix ave/histo fix does not calculate a vector");
if (argindex[i] && argindex[i] > modify->fix[ifix]->size_vector)
error->all("Fix ave/histo fix vector is accessed out-of-range");
if (nevery % modify->fix[ifix]->global_freq)
error->all("Fix for fix ave/histo not computed at compatible time");
} else if (which[i] == FIX && mode == VECTOR) {
int ifix = modify->find_fix(ids[i]);
if (ifix < 0)
error->all("Fix ID for fix ave/histo does not exist");
if (argindex[i] == 0 && modify->fix[ifix]->scalar_flag == 0)
error->all("Fix ave/histo fix does not calculate a vector");
if (argindex[i] && modify->fix[ifix]->vector_flag == 0)
error->all("Fix ave/histo fix does not calculate a array");
if (argindex[i] && argindex[i] > modify->fix[ifix]->size_array_cols)
error->all("Fix ave/histo fix array is accessed out-of-range");
if (nevery % modify->fix[ifix]->global_freq)
error->all("Fix for fix ave/histo not computed at compatible time");
} else if (which[i] == VARIABLE && mode == SCALAR) {
int ivariable = input->variable->find(ids[i]);
if (ivariable < 0)
error->all("Variable name for fix ave/histo does not exist");
if (input->variable->equalstyle(ivariable) == 0)
error->all("Fix ave/histo variable is not equal-style variable");
} else if (which[i] == VARIABLE && mode == VECTOR) {
int ivariable = input->variable->find(ids[i]);
if (ivariable < 0)
error->all("Variable name for fix ave/histo does not exist");
if (input->variable->atomstyle(ivariable) == 0)
error->all("Fix ave/histo variable is not atom-style variable");
}
}
// check that inputs are all global, or all per-atom, or all local
int kindflag;
for (int i = 0; i < nvalues; i++) {
if (which[i] == COMPUTE) {
Compute *compute = modify->compute[modify->find_compute(ids[0])];
if (compute->scalar_flag || compute->vector_flag || compute->scalar_flag)
kindflag = GLOBAL;
else if (compute->peratom_flag) kindflag = PERATOM;
else kindflag = LOCAL;
} else if (which[i] == FIX) {
Fix *fix = modify->fix[modify->find_fix(ids[0])];
if (fix->scalar_flag || fix->vector_flag || fix->scalar_flag)
kindflag = GLOBAL;
else if (fix->peratom_flag) kindflag = PERATOM;
else kindflag = LOCAL;
} else if (which[i] == VARIABLE) {
int ivariable = input->variable->find(ids[i]);
if (input->variable->equalstyle(ivariable) == 0) kindflag = GLOBAL;
else kindflag = PERATOM;
}
if (i == 0) kind = kindflag;
else if (kindflag != kind)
error->all("Fix ave/histo inputs are not all global, peraton, or local");
}
// print file comment lines
if (fp && me == 0) {
if (title1) fprintf(fp,"%s\n",title1);
else fprintf(fp,"# Histogrammed data for fix %s\n",id);
if (title2) fprintf(fp,"%s\n",title2);
else fprintf(fp,"# TimeStep Number-of-bins "
"Total-counts Missing-counts Min-value Max-value\n");
if (title3) fprintf(fp,"%s\n",title3);
else fprintf(fp,"# Bin Coord Count Count/Total\n");
}
delete [] title1;
delete [] title2;
delete [] title3;
// allocate and initialize memory for averaging
if (beyond == EXTRA) nbins += 2;
size_local_rows = nbins;
bin = new double[nbins];
bin_total = new double[nbins];
bin_all = new double[nbins];
coord = new double[nbins];
// initializations
// set coord to bin centers
double binsize = hi - lo;
bininv = binsize/nbins;
if (beyond == EXTRA) {
coord[0] = lo;
coord[nbins-1] = hi;
for (int i = 1; i < nbins-1; i++)
coord[i] = lo + (i-1+0.5)*binsize;
} else {
for (int i = 0; i < nbins; i++)
coord[i] = lo + (i+0.5)*binsize;
}
irepeat = 0;
iwindow = window_limit = 0;
stats_total[0] = stats_total[1] = stats_total[2] = stats_total[3] = 0.0;
for (int i = 0; i < nbins; i++) bin_total[i] = 0.0;
// nvalid = next step on which end_of_step does something
// can be this timestep if multiple of nfreq and nrepeat = 1
// else backup from next multiple of nfreq
nvalid = (update->ntimestep/nfreq)*nfreq + nfreq;
if (nvalid-nfreq == update->ntimestep && nrepeat == 1)
nvalid = update->ntimestep;
else
nvalid -= (nrepeat-1)*nevery;
if (nvalid < update->ntimestep) nvalid += nfreq;
// add nvalid to all computes that store invocation times
// since don't know a priori which are invoked by this fix
// once in end_of_step() can set timestep for ones actually invoked
modify->addstep_compute_all(nvalid);
}
/* ---------------------------------------------------------------------- */
FixAveHisto::~FixAveHisto()
{
delete [] which;
delete [] argindex;
for (int i = 0; i < nvalues; i++) delete [] ids[i];
delete [] ids;
delete [] value2index;
if (fp && me == 0) fclose(fp);
delete [] bin;
delete [] bin_total;
delete [] bin_all;
delete [] coord;
}
/* ---------------------------------------------------------------------- */
int FixAveHisto::setmask()
{
int mask = 0;
mask |= END_OF_STEP;
return mask;
}
/* ---------------------------------------------------------------------- */
void FixAveHisto::init()
{
// set current indices for all computes,fixes,variables
for (int i = 0; i < nvalues; i++) {
if (which[i] == COMPUTE) {
int icompute = modify->find_compute(ids[i]);
if (icompute < 0)
error->all("Compute ID for fix ave/histo does not exist");
value2index[i] = icompute;
} else if (which[i] == FIX) {
int ifix = modify->find_fix(ids[i]);
if (ifix < 0)
error->all("Fix ID for fix ave/histo does not exist");
value2index[i] = ifix;
} else if (which[i] == VARIABLE) {
int ivariable = input->variable->find(ids[i]);
if (ivariable < 0)
error->all("Variable name for fix ave/histo does not exist");
value2index[i] = ivariable;
}
}
}
/* ----------------------------------------------------------------------
only does something if nvalid = current timestep
------------------------------------------------------------------------- */
void FixAveHisto::setup(int vflag)
{
end_of_step();
}
/* ---------------------------------------------------------------------- */
void FixAveHisto::end_of_step()
{
int i,m;
// skip if not step which requires doing something
int ntimestep = update->ntimestep;
if (ntimestep != nvalid) return;
// zero if first step
if (irepeat == 0) {
stats[0] = stats[1] = 0.0;
stats[2] = BIG;
stats[3] = -BIG;
for (i = 0; i < nbins; i++) bin[i] = 0.0;
}
// accumulate results of computes,fixes,variables to local copy
// compute/fix/variable may invoke computes so wrap with clear/add
modify->clearstep_compute();
for (i = 0; i < nvalues; i++) {
m = value2index[i];
// invoke compute if not previously invoked
if (which[i] == COMPUTE) {
Compute *compute = modify->compute[m];
if (kind == GLOBAL && mode == SCALAR) {
if (argindex[i] == 0) {
if (!(compute->invoked_flag & INVOKED_SCALAR)) {
compute->compute_scalar();
compute->invoked_flag |= INVOKED_SCALAR;
}
bin_one(compute->scalar);
} else {
if (!(compute->invoked_flag & INVOKED_VECTOR)) {
compute->compute_vector();
compute->invoked_flag |= INVOKED_VECTOR;
}
bin_one(compute->vector[argindex[i]-1]);
}
} else if (kind == GLOBAL && mode == VECTOR) {
if (argindex[i] == 0) {
if (!(compute->invoked_flag & INVOKED_VECTOR)) {
compute->compute_vector();
compute->invoked_flag |= INVOKED_VECTOR;
}
bin_vector(compute->size_vector,compute->vector,1);
} else {
if (!(compute->invoked_flag & INVOKED_ARRAY)) {
compute->compute_array();
compute->invoked_flag |= INVOKED_ARRAY;
}
bin_vector(compute->size_array_rows,compute->array[argindex[i]-1],
compute->size_array_cols);
}
} else if (kind == PERATOM) {
if (!(compute->invoked_flag & INVOKED_PERATOM)) {
compute->compute_peratom();
compute->invoked_flag |= INVOKED_PERATOM;
}
if (argindex[i] == 0)
bin_atoms(compute->vector_atom,1);
else
bin_atoms(compute->array_atom[argindex[i]-1],size_peratom_cols);
} else if (kind == LOCAL) {
if (!(compute->invoked_flag & INVOKED_LOCAL)) {
compute->compute_local();
compute->invoked_flag |= INVOKED_LOCAL;
}
if (argindex[i] == 0)
bin_vector(compute->size_local_rows,compute->vector_local,1);
else
bin_vector(compute->size_local_rows,
compute->array_local[argindex[i]-1],
compute->size_local_cols);
}
// access fix fields, guaranteed to be ready
} else if (which[i] == FIX) {
// evaluate equal-style variable
} else if (which[i] == VARIABLE) {
//scalar = input->variable->compute_equal(m);
}
}
// done if irepeat < nrepeat
// else reset irepeat and nvalid
irepeat++;
if (irepeat < nrepeat) {
nvalid += nevery;
modify->addstep_compute(nvalid);
return;
}
irepeat = 0;
nvalid = ntimestep + nfreq - (nrepeat-1)*nevery;
modify->addstep_compute(nvalid);
// merge histogram stats across procs if necessary
if (kind == PERATOM || kind == LOCAL) {
MPI_Allreduce(stats,stats_all,2,MPI_DOUBLE,MPI_SUM,world);
MPI_Allreduce(&stats[2],&stats_all[2],1,MPI_DOUBLE,MPI_MIN,world);
MPI_Allreduce(&stats[3],&stats_all[3],1,MPI_DOUBLE,MPI_MAX,world);
MPI_Allreduce(bin,bin_all,nbins,MPI_DOUBLE,MPI_SUM,world);
stats[0] = stats_all[0];
stats[1] = stats_all[1];
stats[2] = stats_all[2];
stats[3] = stats_all[3];
for (i = 0; i < nbins; i++) bin[i] = bin_all[i];
}
// if ave = ONE, only single Nfreq timestep value is needed
// if ave = RUNNING, combine with all previous Nfreq timestep values
// if ave = WINDOW, combine with nwindow most recent Nfreq timestep values
if (ntimestep >= startstep) {
if (ave == ONE) {
stats_total[0] = stats[0];
stats_total[1] = stats[1];
stats_total[2] = stats[2];
stats_total[3] = stats[3];
for (i = 0; i < nbins; i++) bin_total[i] = bin[i];
} else if (ave == RUNNING) {
stats_total[0] += stats[0];
stats_total[1] += stats[1];
stats_total[2] = MIN(stats_total[2],stats[2]);
stats_total[3] = MAX(stats_total[3],stats[3]);
for (i = 0; i < nbins; i++) bin_total[i] += bin[i];
} else if (ave == WINDOW) {
for (i = 0; i < nbins; i++) {
bin_total[i] += bin[i];
if (window_limit) bin_total[i] -= bin_list[iwindow][i];
bin_list[iwindow][i] = bin[i];
}
iwindow++;
if (iwindow == nwindow) {
iwindow = 0;
window_limit = 1;
}
}
}
// output result to file
if (fp && me == 0) {
fprintf(fp,"%d %d %g %g %g %g\n",
ntimestep,nbins,
stats_total[0],stats_total[1],stats_total[2],stats_total[3]);
if (stats_total[0] != 0.0)
for (i = 0; i < nbins; i++)
fprintf(fp,"%d %g %g %g\n",
i+1,coord[i],bin_total[i],bin_total[i]/stats_total[0]);
else
for (i = 0; i < nbins; i++)
fprintf(fp,"%d %g %g %g\n",i+1,coord[i],0.0,0.0);
fflush(fp);
}
}
/* ----------------------------------------------------------------------
return Ith vector value
------------------------------------------------------------------------- */
double FixAveHisto::compute_vector(int i)
{
return stats_total[i];
}
/* ----------------------------------------------------------------------
return I,J array value
------------------------------------------------------------------------- */
double FixAveHisto::compute_array(int i, int j)
{
if (j == 0) return coord[j];
else if (j == 1) return bin_total[j];
else if (stats_total[0] != 0.0) return bin_total[j]/stats_total[0];
return 0.0;
}
/* ----------------------------------------------------------------------
bin a single value
------------------------------------------------------------------------- */
void FixAveHisto::bin_one(double value)
{
stats[2] = MIN(stats[2],value);
stats[3] = MAX(stats[3],value);
if (value < lo) {
if (beyond == IGNORE) {
stats[1] += 1.0;
return;
} else bin[0] += 1.0;
} else if (value > hi) {
if (beyond == IGNORE) {
stats[1] += 1.0;
return;
} else bin[nbins-1] += 1.0;
} else {
int ibin = static_cast<int> ((value-lo)*bininv);
ibin = MIN(ibin,nbins-1);
if (beyond == EXTRA) ibin++;
bin[ibin] += 1.0;
}
stats[0] += 1.0;
stats[0] += 1.0;
}
/* ----------------------------------------------------------------------
bin a vector of values with stride
------------------------------------------------------------------------- */
void FixAveHisto::bin_vector(int n, double *values, int stride)
{
int m = 0;
for (int i = 0; i < n; i++) {
bin_one(values[m]);
m += stride;
}
}
/* ----------------------------------------------------------------------
bin a per-atom vector of values with stride
only bin if atom is in group
------------------------------------------------------------------------- */
void FixAveHisto::bin_atoms(double *values, int stride)
{
int *mask = atom->mask;
int nlocal = atom->nlocal;
int m = 0;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) bin_one(values[m]);
m += stride;
}
}
/* ----------------------------------------------------------------------
parse optional args
------------------------------------------------------------------------- */
void FixAveHisto::options(int narg, char **arg)
{
// option defaults
fp = NULL;
ave = ONE;
startstep = 0;
mode = SCALAR;
beyond = IGNORE;
title1 = NULL;
title2 = NULL;
title3 = NULL;
// optional args
int iarg = 9 + nvalues;
while (iarg < narg) {
if (strcmp(arg[iarg],"file") == 0) {
if (iarg+2 > narg) error->all("Illegal fix ave/histo command");
if (me == 0) {
fp = fopen(arg[iarg+1],"w");
if (fp == NULL) {
char str[128];
sprintf(str,"Cannot open fix ave/histo file %s",arg[iarg+1]);
error->one(str);
}
}
iarg += 2;
} else if (strcmp(arg[iarg],"ave") == 0) {
if (iarg+2 > narg) error->all("Illegal fix ave/histo command");
if (strcmp(arg[iarg+1],"one") == 0) ave = ONE;
else if (strcmp(arg[iarg+1],"running") == 0) ave = RUNNING;
else error->all("Illegal fix ave/histo command");
iarg += 2;
} else if (strcmp(arg[iarg],"start") == 0) {
if (iarg+2 > narg) error->all("Illegal fix ave/histo command");
startstep = atoi(arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"mode") == 0) {
if (iarg+2 > narg) error->all("Illegal fix ave/histo command");
if (strcmp(arg[iarg+1],"scalar") == 0) mode = SCALAR;
else if (strcmp(arg[iarg+1],"vector") == 0) mode = VECTOR;
else error->all("Illegal fix ave/histo command");
iarg += 2;
} else if (strcmp(arg[iarg],"beyond") == 0) {
if (iarg+2 > narg) error->all("Illegal fix ave/histo command");
if (strcmp(arg[iarg+1],"ignore") == 0) beyond = IGNORE;
else if (strcmp(arg[iarg+1],"end") == 0) beyond = END;
else if (strcmp(arg[iarg+1],"extra") == 0) beyond = EXTRA;
else error->all("Illegal fix ave/histo command");
iarg += 2;
} else if (strcmp(arg[iarg],"title1") == 0) {
if (iarg+2 > narg) error->all("Illegal fix ave/spatial command");
delete [] title1;
int n = strlen(arg[iarg+1]) + 1;
title1 = new char[n];
strcpy(title1,arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"title2") == 0) {
if (iarg+2 > narg) error->all("Illegal fix ave/spatial command");
delete [] title2;
int n = strlen(arg[iarg+1]) + 1;
title2 = new char[n];
strcpy(title2,arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"title3") == 0) {
if (iarg+2 > narg) error->all("Illegal fix ave/spatial command");
delete [] title3;
int n = strlen(arg[iarg+1]) + 1;
title3 = new char[n];
strcpy(title3,arg[iarg+1]);
iarg += 2;
} else error->all("Illegal fix ave/histo command");
}
}

62
src/fix_ave_histo.h Normal file
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@ -0,0 +1,62 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifndef FIX_AVE_HISTO_H
#define FIX_AVE_HISTO_H
#include "stdio.h"
#include "fix.h"
namespace LAMMPS_NS {
class FixAveHisto : public Fix {
public:
FixAveHisto(class LAMMPS *, int, char **);
~FixAveHisto();
int setmask();
void init();
void setup(int);
void end_of_step();
double compute_vector(int);
double compute_array(int,int);
private:
int me,nvalues;
int nrepeat,nfreq,nvalid,irepeat;
int *which,*argindex,*value2index;
char **ids;
FILE *fp;
double lo,hi;
double bininv;
int kind,beyond;
int nbins;
double *bin,*bin_total,*bin_all;
double *coord;
double **bin_list;
double stats[4],stats_total[4],stats_all[4];
int ave,nwindow,nsum,startstep,mode;
char *title1,*title2,*title3;
int iwindow,window_limit;
void bin_one(double);
void bin_vector(int, double *, int);
void bin_atoms(double *, int);
void options(int, char **);
};
}
#endif

2
src/fix_ave_force.cpp → src/fix_aveforce.cpp
View File

@ -14,7 +14,7 @@
#include "mpi.h"
#include "string.h"
#include "stdlib.h"
#include "fix_ave_force.h"
#include "fix_aveforce.h"
#include "atom.h"
#include "update.h"
#include "domain.h"

4
src/fix_ave_force.h → src/fix_aveforce.h
View File

@ -11,8 +11,8 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifndef FIX_AVE_FORCE_H
#define FIX_AVE_FORCE_H
#ifndef FIX_AVEFORCE_H
#define FIX_AVEFORCE_H
#include "fix.h"

2
src/fix_line_force.cpp → src/fix_lineforce.cpp
View File

@ -14,7 +14,7 @@
#include "math.h"
#include "string.h"
#include "stdlib.h"
#include "fix_line_force.h"
#include "fix_lineforce.h"
#include "atom.h"
#include "update.h"
#include "respa.h"

4
src/fix_line_force.h → src/fix_lineforce.h
View File

@ -11,8 +11,8 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifndef FIX_LINE_FORCE_H
#define FIX_LINE_FORCE_H
#ifndef FIX_LINEFORCE_H
#define FIX_LINEFORCE_H
#include "fix.h"

2
src/fix_plane_force.cpp → src/fix_planeforce.cpp
View File

@ -14,7 +14,7 @@
#include "math.h"
#include "string.h"
#include "stdlib.h"
#include "fix_plane_force.h"
#include "fix_planeforce.h"
#include "atom.h"
#include "update.h"
#include "respa.h"

4
src/fix_plane_force.h → src/fix_planeforce.h
View File

@ -11,8 +11,8 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifndef FIX_PLANE_FORCE_H
#define FIX_PLANE_FORCE_H
#ifndef FIX_PLANEFORCE_H
#define FIX_PLANEFORCE_H
#include "fix.h"

12
src/style.h
View File

@ -156,9 +156,10 @@ DumpStyle(xyz,DumpXYZ)
#endif
#ifdef FixInclude
#include "fix_add_force.h"
#include "fix_addforce.h"
#include "fix_aveforce.h"
#include "fix_ave_atom.h"
#include "fix_ave_force.h"
#include "fix_ave_histo.h"
#include "fix_ave_spatial.h"
#include "fix_ave_time.h"
#include "fix_box_relax.h"
@ -176,7 +177,7 @@ DumpStyle(xyz,DumpXYZ)
#include "fix_heat.h"
#include "fix_indent.h"
#include "fix_langevin.h"
#include "fix_line_force.h"
#include "fix_lineforce.h"
#include "fix_minimize.h"
#include "fix_msd.h"
#include "fix_momentum.h"
@ -191,7 +192,7 @@ DumpStyle(xyz,DumpXYZ)
#include "fix_nvt.h"
#include "fix_nvt_sllod.h"
#include "fix_nvt_sphere.h"
#include "fix_plane_force.h"
#include "fix_planeforce.h"
#include "fix_press_berendsen.h"
#include "fix_print.h"
#include "fix_orient_fcc.h"
@ -219,8 +220,9 @@ DumpStyle(xyz,DumpXYZ)
#ifdef FixClass
FixStyle(addforce,FixAddForce)
FixStyle(ave/atom,FixAveAtom)
FixStyle(aveforce,FixAveForce)
FixStyle(ave/atom,FixAveAtom)
FixStyle(ave/histo,FixAveHisto)
FixStyle(ave/spatial,FixAveSpatial)
FixStyle(ave/time,FixAveTime)
FixStyle(box/relax,FixBoxRelax)