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/*
* multislice.c
*
* Multislice Dynamical Simulations
*
* (c) 2006-2007 Thomas White <taw27@cam.ac.uk>
*
* synth2d - Two-Dimensional Crystallographic Fourier Synthesis
*
*/
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include <stdlib.h>
#include <math.h>
#include <stdio.h>
#include <fftw3.h>
#include <stdlib.h>
#include <string.h>
#include "reflist.h"
#include "model.h"
#include "data.h"
/* Relativistic Electron Interaction Constant. Voltage in volts. */
static double multislice_interaction(double voltage) {
double a, b;
a = (1 + voltage*1.9569341e-6) * 0.25615739;
b = sqrt(voltage) * sqrt(1 + voltage*0.97846707e-6);
return a / b;
}
/* Unit cell volume */
static double multislice_volume(double a, double b, double c, double alpha, double beta, double gamma) {
}
static fftw_complex *multislice_phasegrating(AtomicModel *model_orig, size_t width, size_t height) {
AtomicModel *model;
fftw_complex *phase_grating_real;
fftw_complex *phase_grating_reciprocal;
fftw_plan plan;
ReflectionList *V;
ReflectionList *template;
template = reflist_new();
model = model_copy(model_orig);
model->thickness = 0.0;
V = model_calculate_f(template, model, 69);
model_free(model);
reflist_free(template);
plan = fftw_plan_dft_2d(width, height, phase_grating_real, phase_grating_reciprocal, FFTW_FORWARD, FFTW_MEASURE);
fftw_execute(plan);
fftw_destroy_plan(plan);
return phase_grating_reciprocal;
}
static fftw_complex *multislice_propogator(AtomicModel *model_orig, size_t width, size_t height, double slice) {
return NULL;
}
static void multislice_multiply(fftw_complex *a, fftw_complex *b, size_t size) {
size_t i;
for ( i=0; i<size; i++ ) {
a[i][0] *= b[i][0];
a[i][1] *= b[i][1];
}
}
static void multislice_convolve(fftw_complex *a, fftw_complex *b, size_t size) {
}
/* Calculate dynamical diffraction amplitudes and phases */
ReflectionList *multislice_calculate_f_dyn(AtomicModel *model, ReflectionList *template) {
size_t width, height;
fftw_complex *wavefunction;
fftw_complex *phasegrating;
fftw_complex *propogator;
double t;
double c;
c = data_c();
width = 128; height = 128;
printf("MS: Calculating phase grating function...\n"); fflush(stdout);
phasegrating = multislice_phasegrating(model, width, height);
printf("MS: Calculating propogration function...\n"); fflush(stdout);
propogator = multislice_propogator(model, width, height, c);
/* Initial value of wavefunction */
wavefunction = fftw_malloc(width*height*sizeof(fftw_complex));
memcpy(wavefunction, phasegrating, width*height*sizeof(fftw_complex));
/* Iterate */
for ( t=0.0; t<model->thickness; t+=c ) {
multislice_multiply(wavefunction, propogator, width*height);
multislice_convolve(wavefunction, phasegrating, width*height);
printf("MS: Current thickness: %f\n", t); fflush(stdout);
}
return NULL;
}
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