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Main changes: lennardjones, wave_billiard, rde
This commit is contained in:
Nils Berglund
2025-11-02 19:13:40 +01:00
committed by GitHub
parent cade2054f3
commit ab63c4d200
22 changed files with 4706 additions and 1179 deletions
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53
global_ljones.c
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@@ -1,5 +1,7 @@
/* Global variables and parameters for lennardjones */
#define HASHMAXNEIGH 15 /* max number of neighbouring hash grid cells */
/* Basic math */
#define PI 3.141592654
@@ -80,6 +82,7 @@
/* pattern of additional repelling segments */
#define S_RECTANGLE 0 /* segments forming a rectangle */
#define S_CYLINDRICAL 100 /* two lines at top and bottom */
#define S_CUP 1 /* segments forming a cup (for increasing gravity) */
#define S_HOURGLASS 2 /* segments forming an hour glass */
#define S_PENTA 3 /* segments forming a pentagon with 3 angles of 120° and 2 right angles */
@@ -154,6 +157,8 @@
#define I_SEGMENT_CHARGED 161 /* harmonic interaction between segments and Coulomb interaction between ends*/
#define I_POLYGON 17 /* harmonic interaction between regular polygons */
#define I_POLYGON_ALIGN 171 /* harmonic interaction between polygons with an aligning torque */
#define I_LJ_SPHERE 20 /* Lennard-Jones interaction on a sphere, redundant with 1 */
#define I_LJ_DIPOLE_SPHERE 25 /* Lennard-Jones with a dipolar angle dependence on a sphere */
/* Boundary conditions */
@@ -175,6 +180,7 @@
#define BC_REFLECT_ABS 21 /* reflecting on lower boundary, and "no-return" boundary conditions outside BC area */
#define BC_REFLECT_ABS_BOTTOM 22 /* absorbing on lower boundary, and reflecting elsewhere */
#define BC_REFLECT_ABS_RIGHT 23 /* absorbing on right boundary, and reflecting elsewhere */
#define BC_SPHERE 30 /* particles on a sphere */
/* Regions for partial thermostat couplings */
@@ -259,6 +265,9 @@
#define CHEM_POLYGON_AGGREGATION 26 /* aggregation of polygons */
#define CHEM_POLYGON_CLUSTER 261 /* clustering of polygons into new clusters */
#define CHEM_POLYGON_ONECLUSTER 262 /* clustering of polygons, with only one cluster allowed */
#define CHEM_FISSION 27 /* nuclear fission reaction, U235 + n -> Sr95 + Xe139 + 2n */
#define CHEM_FISSION_CD 271 /* nuclear fission 27 and Cd112 + n -> Cd113 */
#define CHEM_FISSION_ABS 272 /* nuclear fission 27 and some extra moderation */
/* Initial conditions for chemical reactions */
@@ -320,6 +329,7 @@
#define P_COLLISION 22 /* colors depend on number of collision/reaction */
#define P_RADIUS 23 /* colors depend on particle radius */
#define P_MOL_ANG_MOMENTUM 24 /* colors depend on angular momentum of cluster */
#define P_DENSITY 25 /* colors represent local density (weighted average of neighbours */
/* Rotation schedules */
@@ -369,14 +379,17 @@
#define BG_NONE 0 /* no background color */
#define BG_DENSITY 1 /* background color depends on number of particles */
#define BG_NEIGHBOURS 11 /* background color depends on number of neighbours */
#define BG_CHARGE 2 /* background color depends on charge density */
#define BG_EKIN 3 /* background color depends on kinetic energy */
#define BG_LOG_EKIN 31 /* background color depends on log of kinetic energy */
#define BG_FORCE 4 /* background color depends on total force */
#define BG_EOBSTACLES 5 /* background color depends on obstacle energy */
#define BG_EKIN_OBSTACLES 6 /* background color depends on kinetic energy plus obstacle energy */
#define BG_DIR_OBSTACLES 7 /* background color depends on direction of velocity of obstacles */
#define BG_POS_OBSTACLES 8 /* background color depends on displacement of obstacles */
#define BG_CURRENTX 9 /* background color depends on x-component of current */
#define BG_DIRECTION 10 /* background color depends on particle orientation */
/* Obstacle color schemes */
@@ -389,6 +402,13 @@
#define ADD_RECTANGLE 0 /* rectangular region, defined by ADDXMIN, etc */
#define ADD_RING 1 /* ring_shaped region, defined by ADDRMIN, ADDRMAX */
/* Type of rotating viewpoint */
#define VP_HORIZONTAL 0 /* rotate in a horizontal plane (constant latitude) */
#define VP_ORBIT 1 /* rotate in a plane containing the origin */
#define VP_ORBIT2 11 /* rotate in a plane specified by max latitude */
#define VP_POLAR 2 /* polar orbit */
/* Color schemes */
#define C_LUM 0 /* color scheme modifies luminosity (with slow drift of hue) */
@@ -452,6 +472,7 @@ typedef struct
double spin_freq; /* angular frequency of spin-spin interaction */
double color_hue; /* color hue of particle, for P_INITIAL_POS plot type */
int color_rgb[3]; /* RGB colors code of particle, for use in ljones_movie.c */
double rgb[3], rgbx[3], rgby[3]; /* particle colors */
int partner[NMAXPARTNERS]; /* partner particles for option PAIR_PARTICLES */
short int npartners; /* number of partner particles */
double partner_eqd[NMAXPARTNERS]; /* equilibrium distances between partners */
@@ -499,10 +520,12 @@ typedef struct
int nobs; /* number of obstacles in cell */
int obstacle; /* obstacle number */
int nneighb; /* number of neighbouring cells */
int neighbour[9]; /* numbers of neighbouring cells */
int neighbour[HASHMAXNEIGH]; /* numbers of neighbouring cells */
double x1, y1, x2, y2; /* coordinates of hashcell corners */
double hue1, hue2; /* color hues */
double r, g, b; /* backgroud color RGB code */
double charge; /* charge of fixed obstacles */
double area; /* hash cell area (for sphere) */
} t_hashgrid;
typedef struct
@@ -599,6 +622,7 @@ typedef struct
typedef struct
{
int active; /* set to 1 for tracer to be active */
double xc, yc; /* center of circle */
} t_tracer;
@@ -624,7 +648,7 @@ typedef struct
{
double x, y; /* location of collision */
int time; /* time since collision */
int color; /* color hue in case of different collisions */
double color; /* color hue in case of different collisions */
} t_collision;
typedef struct
@@ -672,6 +696,31 @@ typedef struct
} t_lj_parameters;
typedef struct
{
double phi, theta; /* phi, theta angles */
double cphi, sphi; /* cos and sin of phi */
double ctheta, stheta, cottheta; /* cos, sin and cotangent of theta */
double reg_cottheta; /* regularized cotangent of theta */
double x, y, z; /* x, y, z coordinates of point on sphere */
double radius; /* radius with wave height */
// double radius_dem; /* radius with digital elevation model */
double r, g, b; /* RGB values for image */
// short int indomain; /* has value 1 if lattice point is in domain */
// short int draw_wave; /* has value 1 if wave instead of DEM is drawn */
// short int evolve_wave; /* has value 1 where there is wave evolution */
// double x2d, y2d; /* x and y coordinates for 2D representation */
// double altitude; /* altitude in case of Earth with digital elevation model */
double cos_angle; /* cosine of light angle */
double cos_angle_sphere; /* cosine of light angle for perfect sphere */
// double force; /* external forcing */
// double phigrid, thetagrid; /* phi, theta angles for alt simulation grid on sphere */
// short int nneighb; /* number of neighbours, for Kuramoto model on sphere */
// int neighbor[NMAX_SPHERE_NEIGHB]; /* list of neighbours */
// int convert_grid; /* convert field from simulation grid to longitude-latitude */
// short int edge; /* has value 1 on edges of cubic simulation grid */
// double cos_grid, sin_grid; /* cosine and sine of grid angle */
} t_lj_sphere;
int frame_time = 0, ncircles, nobstacles, nsegments, ngroups = 1, counter = 0, nmolecules = 0, nbelts = 0, n_tracers = 0, n_otriangles = 0, n_ofacets = 0;
FILE *lj_log;