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lammps/src/USER-DIFFRACTION/compute_saed.cpp
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compute_saed.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 authors: Shawn Coleman & Douglas Spearot (Arkansas)
------------------------------------------------------------------------- */
#include <mpi.h>
#include <math.h>
#include <stdlib.h>
#include "math_const.h"
#include "compute_saed.h"
#include "compute_saed_consts.h"
#include "atom.h"
#include "comm.h"
#include "update.h"
#include "domain.h"
#include "group.h"
#include "citeme.h"
#include "memory.h"
#include "error.h"
#include <stdio.h>
#include <string.h>
using namespace LAMMPS_NS;
using namespace MathConst;
static const char cite_compute_saed_c[] =
"compute_saed command:\n\n"
"@Article{Coleman13,\n"
" author = {S. P. Coleman, D. E. Spearot, L. Capolungo},\n"
" title = {Virtual diffraction analysis of Ni [010] symmetric tilt grain boundaries},\n"
" journal = {Modelling and Simulation in Materials Science and Engineering},\n"
" year = 2013,\n"
" volume = 21,\n"
" pages = {055020}\n"
"}\n\n";
/* ---------------------------------------------------------------------- */
ComputeSAED::ComputeSAED(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg), ztype(NULL), store_tmp(NULL)
{
if (lmp->citeme) lmp->citeme->add(cite_compute_saed_c);
int ntypes = atom->ntypes;
int natoms = group->count(igroup);
int dimension = domain->dimension;
int *periodicity = domain->periodicity;
int triclinic = domain->triclinic;
me = comm->me;
// Checking errors specific to the compute
if (dimension == 2)
error->all(FLERR,"Compute SAED does not work with 2d structures");
if (narg < 4+ntypes)
error->all(FLERR,"Illegal Compute SAED Command");
if (triclinic == 1)
error->all(FLERR,"Compute SAED does not work with triclinic structures");
vector_flag = 1;
extvector = 0;
// Store radiation wavelength
lambda = atof(arg[3]);
if (lambda < 0)
error->all(FLERR,"Compute SAED: Wavelength must be greater than zero");
// Define atom types for atomic scattering factor coefficents
int iarg = 4;
ztype = new int[ntypes];
for (int i = 0; i < ntypes; i++){
ztype[i] = SAEDmaxType + 1;
}
for (int i=0; i<ntypes; i++) {
for(int j = 0; j < SAEDmaxType; j++){
if (strcasecmp(arg[iarg],SAEDtypeList[j]) == 0) {
ztype[i] = j;
}
}
if ( ztype[i] == SAEDmaxType + 1 )
error->all(FLERR,"Compute SAED: Invalid ASF atom type");
iarg++;
}
// Set defaults for optional args
Kmax = 1.70;
Zone[0] = 1; Zone[1] = 0; Zone[2] = 0;
c[0] = 1; c[1] = 1; c[2] = 1;
dR_Ewald = 0.01 / 2;
manual = false;
double manual_double=0;
echo = false;
// Process optional args
while (iarg < narg) {
if (strcmp(arg[iarg],"Kmax") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal Compute SAED Command");
Kmax = atof(arg[iarg+1]);
if (Kmax / 2 < 0 || Kmax / 2 > 6)
error->all(FLERR,"Compute SAED: |K|max/2 must be between 0 and 6 ");
iarg += 2;
} else if (strcmp(arg[iarg],"Zone") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal Compute SAED Command");
Zone[0] = atof(arg[iarg+1]);
Zone[1] = atof(arg[iarg+2]);
Zone[2] = atof(arg[iarg+3]);
iarg += 4;
} else if (strcmp(arg[iarg],"c") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal Compute SAED Command");
c[0] = atof(arg[iarg+1]);
c[1] = atof(arg[iarg+2]);
c[2] = atof(arg[iarg+3]);
if (c[0] < 0 || c[1] < 0 || c[2] < 0)
error->all(FLERR,"Compute SAED: dKs must be greater than 0");
iarg += 4;
} else if (strcmp(arg[iarg],"dR_Ewald") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal Compute SAED Command");
dR_Ewald = atof(arg[iarg+1]);
if (dR_Ewald < 0)
error->all(FLERR,"Compute SAED: dR_Ewald slice must be greater than 0");
iarg += 2;
} else if (strcmp(arg[iarg],"echo") == 0) {
echo = true;
iarg += 1;
} else if (strcmp(arg[iarg],"manual") == 0) {
manual = true;
manual_double = 1;
iarg += 1;
} else error->all(FLERR,"Illegal Compute SAED Command");
}
// Zone flag to capture entire recrocal space volume
if ( (Zone[0] == 0) && (Zone[1] == 0) && (Zone[2] == 0) ){
} else {
R_Ewald = (1 / lambda);
double Rnorm = R_Ewald/ sqrt(Zone[0] * Zone[0] +
Zone[1] * Zone[1] + Zone[2]* Zone[2]);
Zone[0] = Zone[0] * Rnorm;
Zone[1] = Zone[1] * Rnorm;
Zone[2] = Zone[2] * Rnorm;
}
// Procedure to determine how many rows are needed given the constraints on 2theta
// Calculating spacing between reciprical lattice points
// Using distance based on periodic repeating distance
if (!manual) {
if (!periodicity[0] && !periodicity[1] && !periodicity[2])
error->all(FLERR,"Compute SAED must have at least one periodic boundary unless manual spacing specified");
double *prd;
double ave_inv = 0.0;
prd = domain->prd;
if (periodicity[0]){
prd_inv[0] = 1 / prd[0];
ave_inv += prd_inv[0];
}
if (periodicity[1]){
prd_inv[1] = 1 / prd[1];
ave_inv += prd_inv[1];
}
if (periodicity[2]){
prd_inv[2] = 1 / prd[2];
ave_inv += prd_inv[2];
}
// Using the average inverse dimensions for non-periodic direction
ave_inv = ave_inv / (periodicity[0] + periodicity[1] + periodicity[2]);
if (!periodicity[0]){
prd_inv[0] = ave_inv;
}
if (!periodicity[1]){
prd_inv[1] = ave_inv;
}
if (!periodicity[2]){
prd_inv[2] = ave_inv;
}
}
// Use manual mapping of reciprocal lattice
if (manual) {
for (int i=0; i<3; i++) {
prd_inv[i] = 1.0;
}
}
// Find reprical spacing and integer dimensions
for (int i=0; i<3; i++) {
dK[i] = prd_inv[i]*c[i];
Knmax[i] = ceil(Kmax / dK[i]);
}
// Finding the intersection of the reciprical space and Ewald sphere
int n = 0;
double dinv2, r2, EmdR2, EpdR2;
double K[3];
// Zone flag to capture entire recrocal space volume
if ( (Zone[0] == 0) && (Zone[1] == 0) && (Zone[2] == 0) ){
for (int k = -Knmax[2]; k <= Knmax[2]; k++) {
for (int j = -Knmax[1]; j <= Knmax[1]; j++) {
for (int i = -Knmax[0]; i <= Knmax[0]; i++) {
K[0] = i * dK[0];
K[1] = j * dK[1];
K[2] = k * dK[2];
dinv2 = (K[0] * K[0] + K[1] * K[1] + K[2] * K[2]);
if (dinv2 < Kmax * Kmax) n++;
}
}
}
} else {
for (int k = -Knmax[2]; k <= Knmax[2]; k++) {
for (int j = -Knmax[1]; j <= Knmax[1]; j++) {
for (int i = -Knmax[0]; i <= Knmax[0]; i++) {
K[0] = i * dK[0];
K[1] = j * dK[1];
K[2] = k * dK[2];
dinv2 = (K[0] * K[0] + K[1] * K[1] + K[2] * K[2]);
if (dinv2 < Kmax * Kmax) {
r2 = 0.0;
for (int m=0; m<3; m++)
r2 += pow(K[m] - Zone[m],2.0);
EmdR2 = pow(R_Ewald - dR_Ewald,2);
EpdR2 = pow(R_Ewald + dR_Ewald,2);
if ( (r2 > EmdR2 ) && (r2 < EpdR2 ) ) {
n++;
}
}
}
}
}
}
if (me == 0) {
if (screen && echo) {
fprintf(screen,"-----\nCompute SAED id:%s, # of atoms:%d, # of relp:%d\n",id,natoms,n);
fprintf(screen,"Reciprocal point spacing in k1,k2,k3 = %g %g %g\n-----\n",
dK[0], dK[1], dK[2]);
}
}
nRows = n;
size_vector = n;
memory->create(vector,size_vector,"saed:vector");
memory->create(store_tmp,3*size_vector,"saed:store_tmp");
// Create vector of variables to be passed to fix ave/time/saed
saed_var[0] = lambda;
saed_var[1] = Kmax;
saed_var[2] = Zone[0];
saed_var[3] = Zone[1];
saed_var[4] = Zone[2];
saed_var[5] = c[0];
saed_var[6] = c[1];
saed_var[7] = c[2];
saed_var[8] = dR_Ewald;
saed_var[9] = manual_double;
}
/* ---------------------------------------------------------------------- */
ComputeSAED::~ComputeSAED()
{
memory->destroy(vector);
memory->destroy(store_tmp);
delete ztype;
}
/* ---------------------------------------------------------------------- */
void ComputeSAED::init()
{
double dinv2, r2, EmdR2, EpdR2;
double K[3];
int n = 0;
// Zone 0 0 0 flag to capture entire recrocal space volume
if ( (Zone[0] == 0) && (Zone[1] == 0) && (Zone[2] == 0) ){
for (int k = -Knmax[2]; k <= Knmax[2]; k++) {
for (int j = -Knmax[1]; j <= Knmax[1]; j++) {
for (int i = -Knmax[0]; i <= Knmax[0]; i++) {
K[0] = i * dK[0];
K[1] = j * dK[1];
K[2] = k * dK[2];
dinv2 = (K[0] * K[0] + K[1] * K[1] + K[2] * K[2]);
if (dinv2 < Kmax * Kmax) {
store_tmp[3*n] = i;
store_tmp[3*n+1] = j;
store_tmp[3*n+2] = k;
n++;
}
}
}
}
} else {
for (int k = -Knmax[2]; k <= Knmax[2]; k++) {
for (int j = -Knmax[1]; j <= Knmax[1]; j++) {
for (int i = -Knmax[0]; i <= Knmax[0]; i++) {
K[0] = i * dK[0];
K[1] = j * dK[1];
K[2] = k * dK[2];
dinv2 = (K[0] * K[0] + K[1] * K[1] + K[2] * K[2]);
if (dinv2 < Kmax * Kmax) {
r2=0.0;
for (int m=0; m<3; m++)
r2 += pow(K[m] - Zone[m],2.0);
EmdR2 = pow(R_Ewald - dR_Ewald,2);
EpdR2 = pow(R_Ewald + dR_Ewald,2);
if ( (r2 > EmdR2 ) && (r2 < EpdR2 ) ) {
store_tmp[3*n] = i;
store_tmp[3*n+1] = j;
store_tmp[3*n+2] = k;
n++;
}
}
}
}
}
}
if (n != nRows) error->all(FLERR,"Compute SAED Nrows inconsistent");
}
/* ---------------------------------------------------------------------- */
void ComputeSAED::compute_vector()
{
invoked_vector = update->ntimestep;
if (me == 0 && echo) {
if (screen)
fprintf(screen,"-----\nComputing SAED intensities");
}
double t0 = MPI_Wtime();
double *Fvec = new double[2*nRows]; // Strct factor (real & imaginary)
// -- Note, vector entries correspond to different RELP
ntypes = atom->ntypes;
int nlocal = atom->nlocal;
int *type = atom->type;
int natoms = group->count(igroup);
int *mask = atom->mask;
nlocalgroup = 0;
for (int ii = 0; ii < nlocal; ii++) {
if (mask[ii] & groupbit) {
nlocalgroup++;
}
}
double *xlocal = new double [3*nlocalgroup];
int *typelocal = new int [nlocalgroup];
nlocalgroup = 0;
for (int ii = 0; ii < nlocal; ii++) {
if (mask[ii] & groupbit) {
xlocal[3*nlocalgroup+0] = atom->x[ii][0];
xlocal[3*nlocalgroup+1] = atom->x[ii][1];
xlocal[3*nlocalgroup+2] = atom->x[ii][2];
typelocal[nlocalgroup]=type[ii];
nlocalgroup++;
}
}
/*
double *x = new double [3*nlocal];
int nlocalgroup = 0;
for (int ii = 0; ii < nlocal; ii++) {
if (mask[ii] & groupbit) {
x[3*ii+0] = atom->x[ii][0];
x[3*ii+1] = atom->x[ii][1];
x[3*ii+2] = atom->x[ii][2];
nlocalgroup++;
}
}
*/
// determining paramater set to use based on maximum S = sin(theta)/lambda
double Smax = Kmax / 2;
int offset = 0; // offset the ASFSAED matrix for appropriate value
if (Smax <= 2) offset = 0;
if (Smax > 2) offset = 10;
// Setting up OMP
#if defined(_OPENMP)
if (me == 0 && echo) {
if (screen)
fprintf(screen," using %d OMP threads\n",comm->nthreads);
}
#endif
if (me == 0 && echo) {
if (screen)
fprintf(screen,"\n");
}
int m = 0;
double frac = 0.1;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(offset,ASFSAED,typelocal,xlocal,Fvec,m,frac)
#endif
{
double *f = new double[ntypes]; // atomic structure factor by type
int typei = 0;
double Fatom1 = 0.0; // structure factor per atom
double Fatom2 = 0.0; // structure factor per atom (imaginary)
double K[3];
double dinv2 = 0.0;
double dinv = 0.0;
double SinTheta_lambda = 0.0;
double inners = 0.0;
#if defined(_OPENMP)
#pragma omp for
#endif
for (int n = 0; n < nRows; n++) {
int i = store_tmp[3*n+0];
int j = store_tmp[3*n+1];
int k = store_tmp[3*n+2];
K[0] = i * dK[0];
K[1] = j * dK[1];
K[2] = k * dK[2];
dinv2 = (K[0] * K[0] + K[1] * K[1] + K[2] * K[2]);
dinv = sqrt(dinv2);
SinTheta_lambda = 0.5*dinv;
Fatom1 = 0.0;
Fatom2 = 0.0;
// Calculate the atomic structre factor by type
// determining paramater set to use based on S = sin(theta)/lambda <> 2
for (int ii = 0; ii < ntypes; ii++){
f[ii] = 0;
for (int C = 0; C < 5; C++){
int D = C + offset;
f[ii] += ASFSAED[ztype[ii]][D] * exp(-1*ASFSAED[ztype[ii]][5+D] * SinTheta_lambda * SinTheta_lambda);
}
}
// Evaluate the structure factor equation -- looping over all atoms
for (int ii = 0; ii < nlocalgroup; ii++){
typei=typelocal[ii]-1;
inners = 2 * MY_PI * (K[0] * xlocal[3*ii+0] + K[1] * xlocal[3*ii+1] +
K[2] * xlocal[3*ii+2]);
Fatom1 += f[typei] * cos(inners);
Fatom2 += f[typei] * sin(inners);
}
Fvec[2*n] = Fatom1;
Fvec[2*n+1] = Fatom2;
// reporting progress of calculation
if ( echo ) {
#if defined(_OPENMP)
#pragma omp critical
// TODO use VMD timer style incrementer
#endif
{
if ( m == round(frac * nRows) ) {
if (me == 0 && screen) fprintf(screen," %0.0f%% -",frac*100);
frac += 0.1;
}
m++;
}
}
} // End of pragma omp for region
delete [] f;
}
double *scratch = new double[2*nRows];
// Sum intensity for each ang-hkl combination across processors
MPI_Allreduce(Fvec,scratch,2*nRows,MPI_DOUBLE,MPI_SUM,world);
for (int i = 0; i < nRows; i++) {
vector[i] = (scratch[2*i] * scratch[2*i] + scratch[2*i+1] * scratch[2*i+1]) / natoms;
}
double t2 = MPI_Wtime();
// compute memory usage per processor
double bytes = nRows * sizeof(double); //vector
bytes += 4.0 * nRows * sizeof(double); //Fvec1 & 2, scratch1 & 2
bytes += ntypes * sizeof(double); // f
bytes += 3.0 * nlocalgroup * sizeof(double); // xlocal
bytes += nlocalgroup * sizeof(int); // typelocal
bytes += 3.0 * nRows * sizeof(int); // store_temp
if (me == 0 && echo) {
if (screen)
fprintf(screen," 100%% \nTime ellapsed during compute_saed = %0.2f sec using %0.2f Mbytes/processor\n-----\n", t2-t0, bytes/1024.0/1024.0);
}
delete [] xlocal;
delete [] typelocal;
delete [] scratch;
delete [] Fvec;
}
/* ----------------------------------------------------------------------
memory usage of arrays
------------------------------------------------------------------------- */
double ComputeSAED::memory_usage()
{
double bytes = nRows * sizeof(double); //vector
bytes += 4.0 * nRows * sizeof(double); //Fvec1 & 2, scratch1 & 2
bytes += ntypes * sizeof(double); // f
bytes += 3.0 * nlocalgroup * sizeof(double); // xlocal
bytes += nlocalgroup * sizeof(int); // typelocal
bytes += 3.0 * nRows * sizeof(int); // store_temp
return bytes;
}
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