1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
|
/*
* utils.h
*
* Utility stuff
*
* (c) 2006-2009 Thomas White <thomas.white@desy.de>
*
* pattern_sim - Simulate diffraction patterns from small crystals
*
*/
#ifndef UTILS_H
#define UTILS_H
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include <math.h>
#include <complex.h>
#include <string.h>
#include <stdlib.h>
/* -------------------------- Fundamental constants ------------------------ */
/* Electron charge in C */
#define ELECTRON_CHARGE (1.6021773e-19)
/* Planck's constant (Js) */
#define PLANCK (6.62606896e-34)
/* Speed of light in vacuo (m/s) */
#define C_VACUO (299792458)
/* Thomson scattering length (m) */
#define THOMSON_LENGTH (2.81794e-15)
/* Density of water in kg/m^3 */
#define WATER_DENSITY (1.0e6)
/* Molar mass of water, in kg/mol */
#define WATER_MOLAR_MASS (18.01528e3)
/* Avogadro's number */
#define AVOGADRO (6.022e23)
/* ------------------------------ Quaternions ------------------------------- */
struct quaternion
{
double w;
double x;
double y;
double z;
};
extern struct quaternion normalise_quaternion(struct quaternion q);
extern double quaternion_modulus(struct quaternion q);
extern struct quaternion random_quaternion(void);
extern int quaternion_valid(struct quaternion q);
/* --------------------------- Useful functions ----------------------------- */
extern double angle_between(double x1, double y1, double z1,
double x2, double y2, double z2);
extern size_t skipspace(const char *s);
extern void chomp(char *s);
extern void progress_bar(int val, int total, const char *text);
extern int poisson_noise(double expected);
/* Keep these ones inline, to avoid function call overhead */
static inline struct quaternion invalid_quaternion(void)
{
struct quaternion quat;
quat.w = 0.0;
quat.x = 0.0;
quat.y = 0.0;
quat.z = 0.0;
return quat;
}
static inline double distance(double x1, double y1, double x2, double y2)
{
return sqrt((x2-x1)*(x2-x1) + (y2-y1)*(y2-y1));
}
static inline double modulus(double x, double y, double z)
{
return sqrt(x*x + y*y + z*z);
}
static inline double modulus_squared(double x, double y, double z) {
return x*x + y*y + z*z;
}
static inline double distance3d(double x1, double y1, double z1,
double x2, double y2, double z2)
{
return modulus(x1-x2, y1-y2, z1-z2);
}
/* ----------------------------- Useful macros ------------------------------ */
#define rad2deg(a) ((a)*180/M_PI)
#define deg2rad(a) ((a)*M_PI/180)
#define is_odd(a) ((a)%2==1)
/* Photon energy (J) to wavelength (m) */
#define ph_en_to_lambda(a) ((PLANCK*C_VACUO)/(a))
/* Photon wavelength (m) to energy (J) */
#define ph_lambda_to_en(a) ((PLANCK*C_VACUO)/(a))
/* eV to Joules */
#define eV_to_J(a) ((a)*ELECTRON_CHARGE)
/* Joules to eV */
#define J_to_eV(a) ((a)/ELECTRON_CHARGE)
/* -------------------- Indexed lists for specified types ------------------- */
/* Maxmimum index to hold values up to (can be increased if necessary) */
#define INDMAX 70
/* Array size */
#define IDIM (INDMAX*2 +1)
/* Create functions for storing reflection intensities indexed as h,k,l */
#define LABEL(x) x##_intensity
#define TYPE double
#include "list_tmp.h"
/* As above, but for complex structure factors */
#define LABEL(x) x##_sfac
#define TYPE double complex
#include "list_tmp.h"
/* As above, but for (unsigned) integer counts */
#define LABEL(x) x##_count
#define TYPE unsigned int
#include "list_tmp.h"
/* ------------------------------ Message macros ---------------------------- */
#define ERROR(...) fprintf(stderr, __VA_ARGS__)
#define STATUS(...) fprintf(stderr, __VA_ARGS__)
#endif /* UTILS_H */
|
