File:Reciprocal monoclinic lattice.png

Page contents not supported in other languages.
This is a file from the Wikimedia Commons
From Wikipedia, the free encyclopedia

Reciprocal_monoclinic_lattice.png(516 × 318 pixels, file size: 126 KB, MIME type: image/png)

Summary

Description
English: The Fourier transform of a monoclinic lattice with real-space vectors a = (1, 0, 0), b = (0, 1, 0), c = (0.5, 0, 0.8). (These vectors are arbitrary.) A 12×12×12 lattice of delta functions was used. The reciprocal lattice vectors are marked on in black.
Date
Source Own work
Author GKFX

Generating code

Data points for this file were created with the following code:

#include <complex.h>
#include <math.h>
#include <stdio.h>
#include <stdlib.h>

typedef struct {
    double x, y, z;
} vector;

static inline vector mult_sv(double scalar, vector vec) {
    vector r = { scalar * vec.x, scalar * vec.y, scalar * vec.z };
    return r;
}

static inline vector add_vvv(vector v1, vector v2, vector v3) {
     vector r = {
         v1.x + v2.x + v3.x,
         v1.y + v2.y + v3.y,
         v1.z + v2.z + v3.z };
     return r;
}

static inline double dot_vv(vector v1, vector v2) {
    return v1.x*v2.x + v1.y*v2.y + v1.z*v2.z;
}

static inline int cube(int n) { return n*n*n; }

vector a = {1.0, 0.0, 0.0};
vector b = {0.0, 1.0, 0.0};
vector c = {0.5, 0.0, 0.8};
double meshStepLen = 10.0/64.0;
int nPerSide = 12;
int meshSideN = 100;

/*
 * The Fourier transform of δ(x - a, y - b, z - c) is
 *     exp(i(aX + bY + cZ))
 *     --------------------
 *          (2√2)(√π)³
 * using Mathematica's default definition of FT.
 */
double complex FTDD(vector realDDPos, vector reciprPos) {
    return cexp(I * dot_vv(realDDPos, reciprPos)) /
        (M_SQRT2 * M_2_SQRTPI * M_PI * M_PI);
}

int main() {
    // Make progress bar work.
    setvbuf (stdout, NULL, _IONBF, BUFSIZ);

    vector *directLattice = (vector*) malloc(cube(nPerSide)*sizeof(vector));
    {
        vector *directLatticeTmp = directLattice;
        for (int i = 0; i < nPerSide; i++) {
            for (int j = 0; j < nPerSide; j++) {
                for (int k = 0; k < nPerSide; k++) {
                    directLatticeTmp[0] = add_vvv(mult_sv(i, a), mult_sv(j, b), mult_sv(k, c));
                    directLatticeTmp++;
                }
            }
        }
    }

    double complex *reciprocalLattice = (double complex*) malloc(cube(meshSideN)*sizeof(double complex));
    for (int i = 0; i < cube(meshSideN); i++) {
        reciprocalLattice[i] = 0.0;
    }

    {
        double complex *reciprocalLatticeTmp = reciprocalLattice;

        for (int i = 0; i < meshSideN; i++) {
            putchar('.');
            for (int j = 0; j < meshSideN; j++) {
                for (int k = 0; k < meshSideN; k++) {
                    vector imagPoint = { i*meshStepLen, j*meshStepLen, k*meshStepLen };
                    for (int l = 0; l < cube(nPerSide); l++) {
                        reciprocalLatticeTmp[0] += FTDD(directLattice[l], imagPoint);
                    }
                    reciprocalLatticeTmp++;
                }
            }
        }
    }
    printf(" Created complex lattice\n");

    double *magData = (double*) malloc(cube(meshSideN)*sizeof(double));
    for (int i = 0; i < cube(meshSideN); i++) {
        magData[i] = cabs(reciprocalLattice[i]);
    }
    FILE *datafile = fopen("rlattice.bin", "wb");
    if (!datafile) {
        perror(0);
        goto free_rlattice;
    }
    fwrite(magData, sizeof(double)*cube(meshSideN), 1, datafile);
    fclose(datafile);

    printf("\nDone.\n");

free_rlattice:
    free(reciprocalLattice);
    free(directLattice);
    return 0;
}

It was then plotted in Mathematica.

Licensing

I, the copyright holder of this work, hereby publish it under the following license:
Creative Commons CC-Zero This file is made available under the Creative Commons CC0 1.0 Universal Public Domain Dedication.
The person who associated a work with this deed has dedicated the work to the public domain by waiving all of their rights to the work worldwide under copyright law, including all related and neighboring rights, to the extent allowed by law. You can copy, modify, distribute and perform the work, even for commercial purposes, all without asking permission.

Captions

Add a one-line explanation of what this file represents

Items portrayed in this file

depicts

31 October 2019

image/png

File history

Click on a date/time to view the file as it appeared at that time.

Date/TimeThumbnailDimensionsUserComment
current23:11, 31 October 2019Thumbnail for version as of 23:11, 31 October 2019516 × 318 (126 KB)GKFX{{Information |description ={{en|1=The Fourier transform of a monoclinic lattice with real-space vectors '''a''' = (1, 0, 0), '''b''' = (0, 1, 0), '''c''' = (0.5, 0, 0.8). (These vectors are arbitrary.) A 12×12×12 lattice of delta functions was used.}} |date =2019-10-31 |source ={{own}} |author =User:GKFX }} Category:Reciprocal lattice Category:X-ray diffraction
The following pages on the English Wikipedia use this file (pages on other projects are not listed):

Global file usage

The following other wikis use this file:

Metadata