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df623ad1df83d3aa33ebdbdc573a0b57f0d2005d
lammps/src/fix_ave_spatial.cpp

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/* ----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Pieter in 't Veld (SNL)
------------------------------------------------------------------------- */
#include "stdlib.h"
#include "string.h"
#include "fix_ave_spatial.h"
#include "atom.h"
#include "update.h"
#include "force.h"
#include "domain.h"
#include "lattice.h"
#include "modify.h"
#include "compute.h"
#include "input.h"
#include "variable.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
enum{LOWER,CENTER,UPPER,COORD};
enum{X,V,F,DENSITY_NUMBER,DENSITY_MASS,COMPUTE,FIX,VARIABLE};
enum{SAMPLE,ALL};
enum{BOX,LATTICE,REDUCED};
enum{ONE,RUNNING,WINDOW};
#define INVOKED_PERATOM 8
#define BIG 1000000000
/* ---------------------------------------------------------------------- */
FixAveSpatial::FixAveSpatial(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
if (narg < 10) error->all("Illegal fix ave/spatial command");
MPI_Comm_rank(world,&me);
nevery = atoi(arg[3]);
nrepeat = atoi(arg[4]);
nfreq = atoi(arg[5]);
global_freq = nfreq;
no_change_box = 1;
time_depend = 1;
if (strcmp(arg[6],"x") == 0) dim = 0;
else if (strcmp(arg[6],"y") == 0) dim = 1;
else if (strcmp(arg[6],"z") == 0) dim = 2;
else error->all("Illegal fix ave/spatial command");
if (strcmp(arg[7],"lower") == 0) originflag = LOWER;
if (strcmp(arg[7],"center") == 0) originflag = CENTER;
if (strcmp(arg[7],"upper") == 0) originflag = UPPER;
else originflag = COORD;
if (originflag == COORD) origin = atof(arg[7]);
delta = atof(arg[8]);
// parse values until one isn't recognized
which = new int[narg-9];
argindex = new int[narg-9];
ids = new char*[narg-9];
value2index = new int[narg-9];
nvalues = 0;
int iarg = 9;
while (iarg < narg) {
ids[nvalues] = NULL;
if (strcmp(arg[iarg],"x") == 0) {
which[nvalues] = X;
argindex[nvalues++] = 0;
} else if (strcmp(arg[iarg],"y") == 0) {
which[nvalues] = X;
argindex[nvalues++] = 1;
} else if (strcmp(arg[iarg],"z") == 0) {
which[nvalues] = X;
argindex[nvalues++] = 2;
} else if (strcmp(arg[iarg],"vx") == 0) {
which[nvalues] = V;
argindex[nvalues++] = 0;
} else if (strcmp(arg[iarg],"vy") == 0) {
which[nvalues] = V;
argindex[nvalues++] = 1;
} else if (strcmp(arg[iarg],"vz") == 0) {
which[nvalues] = V;
argindex[nvalues++] = 2;
} else if (strcmp(arg[iarg],"fx") == 0) {
which[nvalues] = F;
argindex[nvalues++] = 0;
} else if (strcmp(arg[iarg],"fy") == 0) {
which[nvalues] = F;
argindex[nvalues++] = 1;
} else if (strcmp(arg[iarg],"fz") == 0) {
which[nvalues] = F;
argindex[nvalues++] = 2;
} else if (strcmp(arg[iarg],"density/number") == 0) {
which[nvalues] = DENSITY_NUMBER;
argindex[nvalues++] = 0;
} else if (strcmp(arg[iarg],"density/mass") == 0) {
which[nvalues] = DENSITY_MASS;
argindex[nvalues++] = 0;
} else 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/spatial 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++;
}
// optional args
normflag = ALL;
scaleflag = LATTICE;
fp = NULL;
ave = ONE;
char *title1 = NULL;
char *title2 = NULL;
char *title3 = NULL;
while (iarg < narg) {
if (strcmp(arg[iarg],"norm") == 0) {
if (iarg+2 > narg) error->all("Illegal fix ave/spatial command");
if (strcmp(arg[iarg+1],"all") == 0) normflag = ALL;
else if (strcmp(arg[iarg+1],"sample") == 0) normflag = SAMPLE;
else error->all("Illegal fix ave/spatial command");
iarg += 2;
} else if (strcmp(arg[iarg],"units") == 0) {
if (iarg+2 > narg) error->all("Illegal fix ave/spatial command");
if (strcmp(arg[iarg+1],"box") == 0) scaleflag = BOX;
else if (strcmp(arg[iarg+1],"lattice") == 0) scaleflag = LATTICE;
else if (strcmp(arg[iarg+1],"reduced") == 0) scaleflag = REDUCED;
else error->all("Illegal fix ave/spatial command");
iarg += 2;
} else if (strcmp(arg[iarg],"file") == 0) {
if (iarg+2 > narg) error->all("Illegal fix ave/spatial command");
if (me == 0) {
fp = fopen(arg[iarg+1],"w");
if (fp == NULL) {
char str[128];
sprintf(str,"Cannot open fix ave/spatial 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/spatial command");
if (strcmp(arg[iarg+1],"one") == 0) ave = ONE;
else if (strcmp(arg[iarg+1],"running") == 0) ave = RUNNING;
else if (strcmp(arg[iarg+1],"window") == 0) ave = WINDOW;
else error->all("Illegal fix ave/spatial command");
if (ave == WINDOW) {
if (iarg+3 > narg) error->all("Illegal fix ave/spatial command");
nwindow = atoi(arg[iarg+2]);
if (nwindow <= 0) error->all("Illegal fix ave/spatial command");
}
iarg += 2;
if (ave == WINDOW) iarg++;
} 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/spatial command");
}
// setup and error check
if (nevery <= 0 || nrepeat <= 0 || nfreq <= 0)
error->all("Illegal fix ave/spatial command");
if (nfreq % nevery || (nrepeat-1)*nevery >= nfreq)
error->all("Illegal fix ave/spatial command");
if (delta <= 0.0) error->all("Illegal fix ave/spatial command");
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/spatial does not exist");
if (modify->compute[icompute]->peratom_flag == 0)
error->all("Fix ave/spatial compute does not calculate per-atom values");
if (argindex[i] == 0 &&
modify->compute[icompute]->size_peratom_cols != 0)
error->all("Fix ave/spatial compute does not "
"calculate a per-atom vector");
if (argindex[i] && modify->compute[icompute]->size_peratom_cols == 0)
error->all("Fix ave/spatial compute does not "
"calculate a per-atom array");
if (argindex[i] &&
argindex[i] > modify->compute[icompute]->size_peratom_cols)
error->all("Fix ave/spatial compute vector is accessed out-of-range");
} else if (which[i] == FIX) {
int ifix = modify->find_fix(ids[i]);
if (ifix < 0)
error->all("Fix ID for fix ave/spatial does not exist");
if (modify->fix[ifix]->peratom_flag == 0)
error->all("Fix ave/spatial fix does not calculate per-atom values");
if (argindex[i] && modify->fix[ifix]->size_peratom_cols != 0)
error->all("Fix ave/spatial fix does not calculate a per-atom vector");
if (argindex[i] && modify->fix[ifix]->size_peratom_cols == 0)
error->all("Fix ave/spatial fix does not calculate a per-atom array");
if (argindex[i] && argindex[i] > modify->fix[ifix]->size_peratom_cols)
error->all("Fix ave/spatial fix vector is accessed out-of-range");
} else if (which[i] == VARIABLE) {
int ivariable = input->variable->find(ids[i]);
if (ivariable < 0)
error->all("Variable name for fix ave/spatial does not exist");
if (input->variable->atomstyle(ivariable) == 0)
error->all("Fix ave/spatial variable is not atom-style variable");
}
}
// print file comment lines
if (fp && me == 0) {
if (title1) fprintf(fp,"%s\n",title1);
else fprintf(fp,"# Spatial-averaged data for fix %s and group %s\n",
id,arg[1]);
if (title2) fprintf(fp,"%s\n",title2);
else fprintf(fp,"# Timestep Number-of-layers\n");
if (title3) fprintf(fp,"%s\n",title3);
else {
fprintf(fp,"# Layer Coord Ncount");
for (int i = 0; i < nvalues; i++) fprintf(fp," %s",arg[9+i]);
fprintf(fp,"\n");
}
}
delete [] title1;
delete [] title2;
delete [] title3;
// this fix produces a global array
array_flag = 1;
size_local_rows = BIG;
size_local_cols = nvalues+2;
extarray = 0;
// setup scaling
int triclinic = domain->triclinic;
if (triclinic == 1 && scaleflag != REDUCED)
error->all("Fix ave/spatial for triclinic boxes requires units reduced");
if (scaleflag == LATTICE && domain->lattice == NULL)
error->all("Use of fix ave/spatial with undefined lattice");
if (scaleflag == LATTICE) {
xscale = domain->lattice->xlattice;
yscale = domain->lattice->ylattice;
zscale = domain->lattice->zlattice;
}
else xscale = yscale = zscale = 1.0;
// apply scaling factors
double scale;
if (dim == 0) scale = xscale;
if (dim == 1) scale = yscale;
if (dim == 2) scale = zscale;
delta *= scale;
if (originflag == COORD) origin *= scale;
invdelta = 1.0/delta;
// initializations
irepeat = 0;
iwindow = window_limit = 0;
norm = 0;
nlayers = maxlayer = 0;
coord = NULL;
count_one = count_many = count_sum = count_total = NULL;
count_list = NULL;
values_one = values_many = values_sum = values_total = NULL;
values_list = NULL;
maxatomvar = 0;
varatom = NULL;
maxatomlayer = 0;
layer = NULL;
// 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);
}
/* ---------------------------------------------------------------------- */
FixAveSpatial::~FixAveSpatial()
{
delete [] which;
delete [] argindex;
for (int i = 0; i < nvalues; i++) delete [] ids[i];
delete [] ids;
delete [] value2index;
if (fp && me == 0) fclose(fp);
memory->sfree(coord);
memory->sfree(count_one);
memory->sfree(count_many);
memory->sfree(count_sum);
memory->sfree(count_total);
memory->destroy_2d_double_array(count_list);
memory->destroy_2d_double_array(values_one);
memory->destroy_2d_double_array(values_many);
memory->destroy_2d_double_array(values_sum);
memory->destroy_2d_double_array(values_total);
memory->destroy_3d_double_array(values_list);
memory->sfree(varatom);
memory->sfree(layer);
}
/* ---------------------------------------------------------------------- */
int FixAveSpatial::setmask()
{
int mask = 0;
mask |= END_OF_STEP;
return mask;
}
/* ---------------------------------------------------------------------- */
void FixAveSpatial::init()
{
// # of layers cannot vary for ave = RUNNING or WINDOW
if (ave == RUNNING || ave == WINDOW) {
if (scaleflag != REDUCED && domain->box_change)
error->all("Fix ave/spatial settings invalid with changing box");
}
// set indices and check validity of all computes,fixes,variables
// check that fix frequency is acceptable
for (int m = 0; m < nvalues; m++) {
if (which[m] == COMPUTE) {
int icompute = modify->find_compute(ids[m]);
if (icompute < 0)
error->all("Compute ID for fix ave/spatial does not exist");
value2index[m] = icompute;
} else if (which[m] == FIX) {
int ifix = modify->find_fix(ids[m]);
if (ifix < 0)
error->all("Fix ID for fix ave/spatial does not exist");
value2index[m] = ifix;
if (nevery % modify->fix[ifix]->peratom_freq)
error->all("Fix for fix ave/spatial not computed at compatible time");
} else if (which[m] == VARIABLE) {
int ivariable = input->variable->find(ids[m]);
if (ivariable < 0)
error->all("Variable name for fix ave/spatial does not exist");
value2index[m] = ivariable;
} else value2index[m] = -1;
}
}
/* ----------------------------------------------------------------------
only does something if nvalid = current timestep
------------------------------------------------------------------------- */
void FixAveSpatial::setup(int vflag)
{
end_of_step();
}
/* ---------------------------------------------------------------------- */
void FixAveSpatial::end_of_step()
{
int i,j,m,n,ilayer;
double lo,hi;
// skip if not step which requires doing something
int ntimestep = update->ntimestep;
if (ntimestep != nvalid) return;
// if computing the first sample, setup layers
// compute current origin = boundary for some layer
// lo = layer boundary immediately below boxlo
// hi = layer boundary immediately above boxhi
// allocate and initialize arrays based on new layer count
if (irepeat == 0) {
double *boxlo,*boxhi,*prd;
if (scaleflag == REDUCED) {
boxlo = domain->boxlo_lamda;
boxhi = domain->boxhi_lamda;
prd = domain->prd_lamda;
} else {
boxlo = domain->boxlo;
boxhi = domain->boxhi;
prd = domain->prd;
}
if (originflag == LOWER) origin = boxlo[dim];
else if (originflag == UPPER) origin = boxhi[dim];
else if (originflag == CENTER) origin = 0.5 * (boxlo[dim] + boxhi[dim]);
if (origin < boxlo[dim]) {
m = static_cast<int> ((boxlo[dim] - origin) * invdelta);
lo = origin + m*delta;
} else {
m = static_cast<int> ((origin - boxlo[dim]) * invdelta);
lo = origin - m*delta;
if (lo > boxlo[dim]) lo -= delta;
}
if (origin < boxhi[dim]) {
m = static_cast<int> ((boxhi[dim] - origin) * invdelta);
hi = origin + m*delta;
if (hi < boxhi[dim]) hi += delta;
} else {
m = static_cast<int> ((origin - boxhi[dim]) * invdelta);
hi = origin - m*delta;
}
offset = lo;
nlayers = static_cast<int> ((hi-lo) * invdelta + 0.5);
double volume = domain->xprd * domain->yprd * domain->zprd;
layer_volume = delta * volume/prd[dim];
if (nlayers > maxlayer) {
maxlayer = nlayers;
coord = (double *) memory->srealloc(coord,nlayers*sizeof(double),
"ave/spatial:coord");
count_one = (double *)
memory->srealloc(count_one,nlayers*sizeof(double),
"ave/spatial:count_one");
count_many = (double *)
memory->srealloc(count_many,nlayers*sizeof(double),
"ave/spatial:count_many");
count_sum = (double *)
memory->srealloc(count_sum,nlayers*sizeof(double),
"ave/spatial:count_sum");
count_total = (double *)
memory->srealloc(count_total,nlayers*sizeof(double),
"ave/spatial:count_total");
values_one = memory->grow_2d_double_array(values_one,nlayers,nvalues,
"ave/spatial:values_one");
values_many = memory->grow_2d_double_array(values_many,nlayers,nvalues,
"ave/spatial:values_many");
values_sum = memory->grow_2d_double_array(values_sum,nlayers,nvalues,
"ave/spatial:values_sum");
values_total = memory->grow_2d_double_array(values_total,nlayers,nvalues,
"ave/spatial:values_total");
// initialize count and values total to zero since they accumulate
for (m = 0; m < nlayers; m++) {
for (i = 0; i < nvalues; i++) values_total[m][i] = 0.0;
count_total[m] = 0.0;
}
// only allocate count and values list for ave = WINDOW
// only happens once since nlayers never changes for these ave settings
if (ave == WINDOW) {
count_list =
memory->create_2d_double_array(nwindow,nlayers,
"ave/spatial:count_list");
values_list =
memory->create_3d_double_array(nwindow,nlayers,nvalues,
"ave/spatial:values_list");
}
}
for (m = 0; m < nlayers; m++) {
coord[m] = offset + (m+0.5)*delta;
count_many[m] = count_sum[m] = 0.0;
for (i = 0; i < nvalues; i++) values_many[m][i] = 0.0;
}
}
// zero out arrays for one sample
for (m = 0; m < nlayers; m++) {
count_one[m] = 0.0;
for (i = 0; i < nvalues; i++) values_one[m][i] = 0.0;
}
// assign each atom to a layer
// remap each atom's relevant coord back into box via PBC if necessary
// if scaleflag = REDUCED, box coords -> lamda coords
double **x = atom->x;
int *mask = atom->mask;
int nlocal = atom->nlocal;
if (nlocal > maxatomlayer) {
maxatomlayer = atom->nmax;
memory->sfree(layer);
layer = (int *)
memory->smalloc(maxatomlayer*sizeof(int),"ave/spatial:layer");
}
double *boxlo,*boxhi,*prd;
double xremap;
int periodicity = domain->periodicity[dim];
if (periodicity) {
if (scaleflag == REDUCED) {
boxlo = domain->boxlo_lamda;
boxhi = domain->boxhi_lamda;
prd = domain->prd_lamda;
} else {
boxlo = domain->boxlo;
boxhi = domain->boxhi;
prd = domain->prd;
}
}
if (scaleflag == REDUCED) domain->x2lamda(nlocal);
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
xremap = x[i][dim];
if (periodicity) {
if (xremap < boxlo[dim]) xremap += prd[dim];
if (xremap >= boxhi[dim]) xremap -= prd[dim];
}
ilayer = static_cast<int> ((xremap - offset) * invdelta);
if (ilayer < 0) ilayer = 0;
if (ilayer >= nlayers) ilayer = nlayers-1;
layer[i] = ilayer;
count_one[ilayer] += 1.0;
}
if (scaleflag == REDUCED) domain->lamda2x(nlocal);
// perform the computation for one sample
// accumulate results of attributes,computes,fixes,variables to local copy
// sum within each layer, only include atoms in fix group
// compute/fix/variable may invoke computes so wrap with clear/add
modify->clearstep_compute();
for (m = 0; m < nvalues; m++) {
n = value2index[m];
j = argindex[m];
// X,V,F adds coords,velocities,forces to values
if (which[m] == X || which[m] == V || which[m] == F) {
double **attribute;
if (which[m] == X) attribute = x;
else if (which[m] == V) attribute = atom->v;
else attribute = atom->f;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
values_one[layer[i]][m] += attribute[i][j];
// DENSITY_NUMBER adds 1 to values
} else if (which[m] == DENSITY_NUMBER) {
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
values_one[layer[i]][m] += 1.0;
// DENSITY_MASS adds mass to values
} else if (which[m] == DENSITY_MASS) {
int *type = atom->type;
double *mass = atom->mass;
double *rmass = atom->rmass;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
if (rmass) values_one[layer[i]][m] += rmass[i];
else values_one[layer[i]][m] += mass[type[i]];
// COMPUTE adds its scalar or vector component to values
// invoke compute if not previously invoked
} else if (which[m] == COMPUTE) {
Compute *compute = modify->compute[n];
if (!(compute->invoked_flag & INVOKED_PERATOM)) {
compute->compute_peratom();
compute->invoked_flag |= INVOKED_PERATOM;
}
double *vector = compute->vector_atom;
double **array = compute->array_atom;
int jm1 = j - 1;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
if (j == 0) values_one[layer[i]][m] += vector[i];
else values_one[layer[i]][m] += array[i][jm1];
// FIX adds its scalar or vector component to values
// access fix fields, guaranteed to be ready
} else if (which[m] == FIX) {
double *vector = modify->fix[n]->vector_atom;
double **array = modify->fix[n]->array_atom;
int jm1 = j - 1;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
if (j == 0) values_one[layer[i]][m] += vector[i];
else values_one[layer[i]][m] += array[i][jm1];
}
// VARIABLE adds its per-atom quantities to values
// evaluate atom-style variable
} else if (which[m] == VARIABLE) {
if (nlocal > maxatomvar) {
maxatomvar = atom->nmax;
memory->sfree(varatom);
varatom = (double *)
memory->smalloc(maxatomvar*sizeof(double),"ave/spatial:varatom");
}
input->variable->compute_atom(n,igroup,varatom,1,0);
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
values_one[layer[i]][m] += varatom[i];
}
}
// process a single sample
// if normflag = ALL, accumulate values,count separately to many
// if normflag = SAMPLE, one = value/count, accumulate one to many
// exception is SAMPLE density: no normalization by atom count
if (normflag == ALL) {
for (m = 0; m < nlayers; m++) {
count_many[m] += count_one[m];
for (j = 0; j < nvalues; j++)
values_many[m][j] += values_one[m][j];
}
} else {
MPI_Allreduce(count_one,count_many,nlayers,MPI_DOUBLE,MPI_SUM,world);
for (m = 0; m < nlayers; m++) {
if (count_many[m] > 0.0)
for (j = 0; j < nvalues; j++) {
if (which[j] == DENSITY_NUMBER || which[j] == DENSITY_MASS)
values_many[m][j] += values_one[m][j];
else values_many[m][j] += values_one[m][j]/count_many[m];
}
count_sum[m] += count_many[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);
// time average across samples
// if normflag = ALL, final is total value / total count
// if normflag = SAMPLE, final is sum of ave / repeat
// exception is densities: normalized by repeat, not total count
double repeat = nrepeat;
double mv2d = force->mv2d;
if (normflag == ALL) {
MPI_Allreduce(count_many,count_sum,nlayers,MPI_DOUBLE,MPI_SUM,world);
MPI_Allreduce(&values_many[0][0],&values_sum[0][0],nlayers*nvalues,
MPI_DOUBLE,MPI_SUM,world);
for (m = 0; m < nlayers; m++) {
if (count_sum[m] > 0.0)
for (j = 0; j < nvalues; j++)
if (which[j] == DENSITY_NUMBER) values_sum[m][j] /= repeat;
else if (which[j] == DENSITY_MASS) values_sum[m][j] *= mv2d/repeat;
else values_sum[m][j] /= count_sum[m];
count_sum[m] /= repeat;
}
} else {
MPI_Allreduce(&values_many[0][0],&values_sum[0][0],nlayers*nvalues,
MPI_DOUBLE,MPI_SUM,world);
for (m = 0; m < nlayers; m++) {
for (j = 0; j < nvalues; j++)
values_sum[m][j] /= repeat;
count_sum[m] /= repeat;
}
}
// density is additionally normalized by layer volume
for (j = 0; j < nvalues; j++)
if (which[j] == DENSITY_NUMBER || which[j] == DENSITY_MASS)
for (m = 0; m < nlayers; m++)
values_sum[m][j] /= layer_volume;
// if ave = ONE, only single Nfreq timestep value is needed
// if ave = RUNNING, combine with all previous Nfreq timestep values
// if ave = WINDOW, comine with nwindow most recent Nfreq timestep values
if (ave == ONE) {
for (m = 0; m < nlayers; m++) {
for (i = 0; i < nvalues; i++)
values_total[m][i] = values_sum[m][i];
count_total[m] = count_sum[m];
}
norm = 1;
} else if (ave == RUNNING) {
for (m = 0; m < nlayers; m++) {
for (i = 0; i < nvalues; i++)
values_total[m][i] += values_sum[m][i];
count_total[m] += count_sum[m];
}
norm++;
} else if (ave == WINDOW) {
for (m = 0; m < nlayers; m++) {
for (i = 0; i < nvalues; i++) {
values_total[m][i] += values_sum[m][i];
if (window_limit) values_total[m][i] -= values_list[iwindow][m][i];
values_list[iwindow][m][i] = values_sum[m][i];
}
count_total[m] += count_sum[m];
if (window_limit) count_total[m] -= count_list[iwindow][m];
count_list[iwindow][m] = count_sum[m];
}
iwindow++;
if (iwindow == nwindow) {
iwindow = 0;
window_limit = 1;
}
if (window_limit) norm = nwindow;
else norm = iwindow;
}
// output result to file
if (fp && me == 0) {
fprintf(fp,"%d %d\n",ntimestep,nlayers);
for (m = 0; m < nlayers; m++) {
fprintf(fp," %d %g %g",m+1,coord[m],count_total[m]/norm);
for (i = 0; i < nvalues; i++) fprintf(fp," %g",values_total[m][i]/norm);
fprintf(fp,"\n");
}
fflush(fp);
}
}
/* ----------------------------------------------------------------------
return I,J array value
if I exceeds current layers, return 0.0 instead of generating an error
1st column = bin coord, 2nd column = count, remaining columns = Nvalues
------------------------------------------------------------------------- */
double FixAveSpatial::compute_array(int i, int j)
{
if (values_total == NULL) return 0.0;
if (i >= nlayers) return 0.0;
if (j == 0) return coord[i];
if (j == 1) return count_total[i]/norm;
return values_total[i][j]/norm;
}
/* ----------------------------------------------------------------------
memory usage of varatom and layer
------------------------------------------------------------------------- */
double FixAveSpatial::memory_usage()
{
double bytes = maxatomvar * sizeof(double);
bytes += maxatomlayer * sizeof(int);
return bytes;
}
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