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Nils Berglund
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110
lennardjones.c
110
lennardjones.c
@@ -58,10 +58,10 @@
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#define YMIN -1.125
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#define YMAX 1.125 /* y interval for 9/16 aspect ratio */
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#define INITXMIN -1.92
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#define INITXMAX 1.92 /* x interval for initial condition */
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#define INITYMIN -1.05
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#define INITYMAX 1.05 /* y interval for initial condition */
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#define INITXMIN -1.97
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#define INITXMAX 1.97 /* x interval for initial condition */
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#define INITYMIN -1.1
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#define INITYMAX 1.1 /* y interval for initial condition */
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#define BCXMIN -2.0
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#define BCXMAX 2.0 /* x interval for boundary condition */
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@@ -84,7 +84,7 @@
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#define NOZZLE_SHAPE_B 4 /* shape of nozzle for second rocket, see list in global_ljones.c */
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#define TWO_TYPES 0 /* set to 1 to have two types of particles */
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#define TYPE_PROPORTION 0.66 /* proportion of particles of first type */
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#define TYPE_PROPORTION 0.3 /* proportion of particles of first type */
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#define SYMMETRIZE_FORCE 1 /* set to 1 to symmetrize two-particle interaction, only needed if particles are not all the same */
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#define CENTER_PX 0 /* set to 1 to center horizontal momentum */
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#define CENTER_PY 0 /* set to 1 to center vertical momentum */
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@@ -97,11 +97,11 @@
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#define P_PERCOL 0.25 /* probability of having a circle in C_RAND_PERCOL arrangement */
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#define NPOISSON 100 /* number of points for Poisson C_RAND_POISSON arrangement */
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#define PDISC_DISTANCE 4.7 /* minimal distance in Poisson disc process, controls density of particles */
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#define PDISC_DISTANCE 4.2 /* minimal distance in Poisson disc process, controls density of particles */
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#define PDISC_CANDIDATES 100 /* number of candidates in construction of Poisson disc process */
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#define RANDOM_POLY_ANGLE 0 /* set to 1 to randomize angle of polygons */
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#define LAMBDA 0.8 /* parameter controlling the dimensions of domain */
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#define LAMBDA 0.5 /* parameter controlling the dimensions of domain */
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#define MU 0.008 /* parameter controlling radius of particles */
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#define MU_B 0.012 /* parameter controlling radius of particles of second type */
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#define NPOLY 25 /* number of sides of polygon */
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@@ -111,8 +111,8 @@
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#define MANDELLEVEL 1000 /* iteration level for Mandelbrot set */
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#define MANDELLIMIT 10.0 /* limit value for approximation of Mandelbrot set */
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#define FOCI 1 /* set to 1 to draw focal points of ellipse */
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#define NGRIDX 90 /* number of grid point for grid of disks */
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#define NGRIDY 100 /* number of grid point for grid of disks */
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#define NGRIDX 120 /* number of grid point for grid of disks */
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#define NGRIDY 51 /* number of grid point for grid of disks */
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#define EHRENFEST_RADIUS 0.9 /* radius of container for Ehrenfest urn configuration */
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#define EHRENFEST_WIDTH 0.035 /* width of tube for Ehrenfest urn configuration */
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#define TWO_CIRCLES_RADIUS_RATIO 0.8 /* ratio of radii for S_TWO_CIRCLES_EXT segment configuration */
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@@ -125,10 +125,11 @@
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/* Parameters for length and speed of simulation */
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#define NSTEPS 1000 /* number of frames of movie */
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#define NVID 150 /* number of iterations between images displayed on screen */
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#define NSTEPS 5000 /* number of frames of movie */
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// #define NSTEPS 3000 /* number of frames of movie */
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#define NVID 175 /* number of iterations between images displayed on screen */
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#define NSEG 250 /* number of segments of boundary */
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#define INITIAL_TIME 25 /* time after which to start saving frames */
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#define INITIAL_TIME 20 /* time after which to start saving frames */
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#define OBSTACLE_INITIAL_TIME 200 /* time after which to start moving obstacle */
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#define BOUNDARY_WIDTH 1 /* width of particle boundary */
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#define LINK_WIDTH 2 /* width of links between particles */
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@@ -143,7 +144,7 @@
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/* Boundary conditions, see list in global_ljones.c */
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#define BOUNDARY_COND 3
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#define BOUNDARY_COND 0
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/* Plot type, see list in global_ljones.c */
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@@ -175,6 +176,9 @@
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#define HUEMEAN 220.0 /* mean value of hue for color scheme C_HUE */
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#define HUEAMP -50.0 /* amplitude of variation of hue for color scheme C_HUE */
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#define PRINT_PARAMETERS 1 /* set to 1 to print certain parameters */
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#define PRINT_TEMPERATURE 0 /* set to 1 to print current temperature */
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/* particle properties */
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#define ENERGY_HUE_MIN 330.0 /* color of original particle */
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@@ -182,24 +186,21 @@
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#define PARTICLE_HUE_MIN 359.0 /* color of original particle */
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#define PARTICLE_HUE_MAX 0.0 /* color of saturated particle */
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#define PARTICLE_EMAX 1.2e3 /* energy of particle with hottest color */
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#define HUE_TYPE0 70.0 /* hue of particles of type 0 */
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#define HUE_TYPE1 150.0 /* hue of particles of type 1 */
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#define HUE_TYPE2 190.0 /* hue of particles of type 2 */
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#define HUE_TYPE3 220.0 /* hue of particles of type 3 */
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// #define HUE_TYPE1 310.0 /* hue of particles of type 1 */
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// #define HUE_TYPE2 150.0 /* hue of particles of type 2 */
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// #define HUE_TYPE3 180.0 /* hue of particles of type 3 */
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#define HUE_TYPE0 260.0 /* hue of particles of type 0 */
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#define HUE_TYPE1 210.0 /* hue of particles of type 1 */
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#define HUE_TYPE2 160.0 /* hue of particles of type 2 */
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#define HUE_TYPE3 290.0 /* hue of particles of type 3 */
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#define RANDOM_RADIUS 0 /* set to 1 for random circle radius */
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#define DT_PARTICLE 3.0e-6 /* time step for particle displacement */
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#define KREPEL 12.0 /* constant in repelling force between particles */
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#define EQUILIBRIUM_DIST 3.5 /* Lennard-Jones equilibrium distance */
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#define EQUILIBRIUM_DIST_B 3.5 /* Lennard-Jones equilibrium distance for second type of particle */
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#define EQUILIBRIUM_DIST 2.0 /* Lennard-Jones equilibrium distance */
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#define EQUILIBRIUM_DIST_B 2.0 /* Lennard-Jones equilibrium distance for second type of particle */
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#define REPEL_RADIUS 15.0 /* radius in which repelling force acts (in units of particle radius) */
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#define DAMPING 0.0 /* damping coefficient of particles */
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#define INITIAL_DAMPING 0.0 /* damping coefficient of particles during initial phase */
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#define DAMPING 200.0 /* damping coefficient of particles */
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#define INITIAL_DAMPING 1000.0 /* damping coefficient of particles during initial phase */
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#define PARTICLE_MASS 1.0 /* mass of particle of radius MU */
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#define PARTICLE_MASS_B 2.0 /* mass of particle of radius MU */
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#define PARTICLE_MASS_B 0.5 /* mass of particle of radius MU */
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#define PARTICLE_INERTIA_MOMENT 0.02 /* moment of inertia of particle */
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#define PARTICLE_INERTIA_MOMENT_B 0.02 /* moment of inertia of second type of particle */
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#define V_INITIAL 0.0 /* initial velocity range */
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@@ -208,12 +209,11 @@
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#define THERMOSTAT 1 /* set to 1 to switch on thermostat */
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#define VARY_THERMOSTAT 0 /* set to 1 for time-dependent thermostat schedule */
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#define SIGMA 5.0 /* noise intensity in thermostat */
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#define BETA 0.01 /* initial inverse temperature */
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#define BETA 0.002 /* initial inverse temperature */
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#define MU_XI 0.01 /* friction constant in thermostat */
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#define KSPRING_BOUNDARY 1.0e7 /* confining harmonic potential outside simulation region */
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#define KSPRING_OBSTACLE 1.0e11 /* harmonic potential of obstacles */
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#define NBH_DIST_FACTOR 10.0 /* radius in which to count neighbours */
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// #define NBH_DIST_FACTOR 7.5 /* radius in which to count neighbours */
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#define GRAVITY 0.0 /* gravity acting on all particles */
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#define GRAVITY_X 0.0 /* horizontal gravity acting on all particles */
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#define INCREASE_GRAVITY 0 /* set to 1 to increase gravity during the simulation */
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@@ -236,7 +236,7 @@
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#define QUADRUPOLE_RATIO 0.6 /* anisotropy in quadrupole potential */
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#define INCREASE_BETA 0 /* set to 1 to increase BETA during simulation */
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#define BETA_FACTOR 0.025 /* factor by which to change BETA during simulation */
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#define BETA_FACTOR 0.5 /* factor by which to change BETA during simulation */
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#define N_TOSCILLATIONS 1.5 /* number of temperature oscillations in BETA schedule */
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#define NO_OSCILLATION 1 /* set to 1 to have exponential BETA change only */
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#define MIDDLE_CONSTANT_PHASE 2000 /* final phase in which temperature is constant */
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@@ -260,13 +260,13 @@
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#define RECORD_PRESSURES 0 /* set to 1 to record pressures on obstacle */
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#define N_PRESSURES 100 /* number of intervals to record pressure */
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#define N_P_AVERAGE 100 /* size of pressure averaging window */
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#define N_T_AVERAGE 50 /* size of temperature averaging window */
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#define N_T_AVERAGE 1 /* size of temperature averaging window */
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#define MAX_PRESSURE 3.0e10 /* pressure shown in "hottest" color */
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#define PARTIAL_THERMO_COUPLING 0 /* set to 1 to couple only particles to the right of obstacle to thermostat */
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#define PARTIAL_THERMO_REGION 1 /* region for partial thermostat coupling (see list in global_ljones.c) */
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#define PARTIAL_THERMO_COUPLING 0 /* set to 1 to couple only some particles to thermostat */
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#define PARTIAL_THERMO_REGION 4 /* region for partial thermostat coupling (see list in global_ljones.c) */
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#define PARTIAL_THERMO_SHIFT 0.2 /* distance from obstacle at the right of which particles are coupled to thermostat */
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#define PARTIAL_THERMO_WIDTH 0.5 /* vertical size of partial thermostat coupling */
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#define PARTIAL_THERMO_HEIGHT 0.2 /* vertical size of partial thermostat coupling */
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#define PARTIAL_THERMO_HEIGHT 0.25 /* vertical size of partial thermostat coupling */
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#define INCREASE_KREPEL 0 /* set to 1 to increase KREPEL during simulation */
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#define KREPEL_FACTOR 1000.0 /* factor by which to change KREPEL during simulation */
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@@ -327,19 +327,21 @@
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#define PRINT_ENTROPY 0 /* set to 1 to compute entropy */
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#define REACTION_DIFFUSION 1 /* set to 1 to simulate a chemical reaction (particles may change type) */
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#define RD_REACTION 8 /* type of reaction, see list in global_ljones.c */
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#define RD_TYPES 9 /* number of types in reaction-diffusion equation */
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#define RD_REACTION 15 /* type of reaction, see list in global_ljones.c */
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#define RD_TYPES 5 /* number of types in reaction-diffusion equation */
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#define RD_INITIAL_COND 2 /* initial condition of particles */
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#define REACION_DIST 3.5 /* maximal distance for reaction to occur */
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#define REACTION_DIST 3.5 /* maximal distance for reaction to occur */
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#define REACTION_PROB 0.5 /* probability controlling reaction term */
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#define DISSOCIATION_PROB 0.005 /* probability controlling dissociation reaction */
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#define DISSOCIATION_PROB 0.002 /* probability controlling dissociation reaction */
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#define CENTER_COLLIDED_PARTICLES 0 /* set to 1 to recenter particles upon reaction (may interfere with thermostat) */
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#define COLLISION_TIME 25 /* time during which collisions are shown */
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#define EXOTHERMIC 0 /* set to 1 to make reaction exo/endothermic */
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#define DELTA_EKIN 500.0 /* change of kinetic energy in reaction */
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#define COLLISION_TIME 15 /* time during which collisions are shown */
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#define PRINT_PARTICLE_NUMBER 0 /* set to 1 to print total number of particles */
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#define PLOT_PARTICLE_NUMBER 1 /* set to 1 to make of plot of particle number over time */
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#define PARTICLE_NB_PLOT_FACTOR 1.0 /* expected final number of particles over initial number */
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#define PRINT_LEFT 0 /* set to 1 to print certain parameters at the top left instead of right */
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#define PARTICLE_NB_PLOT_FACTOR 0.5 /* expected final number of particles over initial number */
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#define PRINT_LEFT 1 /* set to 1 to print certain parameters at the top left instead of right */
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#define PLOT_SPEEDS 0 /* set to 1 to add a plot of obstacle speeds (e.g. for rockets) */
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#define PLOT_TRAJECTORIES 0 /* set to 1 to add a plot of obstacle trajectories (e.g. for rockets) */
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#define VMAX_PLOT_SPEEDS 0.6 /* vertical scale of plot of obstacle speeds */
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@@ -365,8 +367,8 @@
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#define FLOOR_OMEGA 0 /* set to 1 to limit particle momentum to PMAX */
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#define PMAX 1000.0 /* maximal force */
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#define HASHX 90 /* size of hashgrid in x direction */
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#define HASHY 45 /* size of hashgrid in y direction */
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#define HASHX 100 /* size of hashgrid in x direction */
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#define HASHY 50 /* size of hashgrid in y direction */
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#define HASHMAX 100 /* maximal number of particles per hashgrid cell */
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#define HASHGRID_PADDING 0.1 /* padding of hashgrid outside simulation window */
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@@ -1049,8 +1051,7 @@ void animation()
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double time, scale, diss, rgb[3], dissip, gradient[2], x, y, dx, dy, dt, xleft, xright, a, b,
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length, fx, fy, force[2], totalenergy = 0.0, krepel = KREPEL, pos[2], prop, vx,
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beta = BETA, xi = 0.0, xmincontainer = BCXMIN, xmaxcontainer = BCXMAX, torque, torque_ij,
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fboundary = 0.0, pleft = 0.0, pright = 0.0, entropy[2], mean_energy, gravity = GRAVITY, speed_ratio,
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ymin, ymax;
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fboundary = 0.0, pleft = 0.0, pright = 0.0, entropy[2], mean_energy, gravity = GRAVITY, speed_ratio, ymin, ymax, delta_energy;
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double *qx, *qy, *px, *py, *qangle, *pangle, *pressure, *obstacle_speeds;
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int i, j, k, n, m, s, ij[2], i0, iplus, iminus, j0, jplus, jminus, p, q, p1, q1, p2, q2, total_neighbours = 0,
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min_nb, max_nb, close, wrapx = 0, wrapy = 0, nactive = 0, nadd_particle = 0, nmove = 0, nsuccess = 0,
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@@ -1093,8 +1094,8 @@ void animation()
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if (REACTION_DIFFUSION)
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{
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collisions = (t_collision *)malloc(2*NMAXCIRCLES*sizeof(t_collision));
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for (i=0; i<2*NMAXCIRCLES; i++) collisions[i].time = 0;
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collisions = (t_collision *)malloc(2*NMAXCOLLISIONS*sizeof(t_collision));
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for (i=0; i<2*NMAXCOLLISIONS; i++) collisions[i].time = 0;
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}
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if (SAVE_TIME_SERIES)
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@@ -1364,7 +1365,8 @@ void animation()
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/* case of reaction-diffusion equation */
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if ((i > INITIAL_TIME)&&(REACTION_DIFFUSION))
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{
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ncollisions = update_types(particle, collisions, ncollisions);
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ncollisions = update_types(particle, collisions, ncollisions, particle_numbers, i - INITIAL_TIME - 1, &delta_energy);
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if (EXOTHERMIC) beta *= 1.0/(1.0 + delta_energy/totalenergy);
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nactive = 0;
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for (j=0; j<ncircles; j++) if (particle[j].active)
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{
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@@ -1390,7 +1392,8 @@ void animation()
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update_hashgrid(particle, hashgrid, 1);
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print_parameters(beta, mean_energy, krepel, xmaxcontainer - xmincontainer,
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if (PRINT_PARAMETERS)
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print_parameters(beta, mean_energy, krepel, xmaxcontainer - xmincontainer,
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fboundary/(double)(ncircles*NVID), PRINT_LEFT, pressure, gravity);
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if ((BOUNDARY_COND == BC_EHRENFEST)||(BOUNDARY_COND == BC_RECTANGLE_WALL))
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print_ehrenfest_parameters(particle, pleft, pright);
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@@ -1455,7 +1458,8 @@ void animation()
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if (TRACER_PARTICLE) draw_trajectory(trajectory, traj_position, traj_length);
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draw_particles(particle, PLOT_B, beta, collisions, ncollisions);
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draw_container(xmincontainer, xmaxcontainer, obstacle, segment, wall);
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print_parameters(beta, mean_energy, krepel, xmaxcontainer - xmincontainer,
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if (PRINT_PARAMETERS)
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print_parameters(beta, mean_energy, krepel, xmaxcontainer - xmincontainer,
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fboundary/(double)(ncircles*NVID), PRINT_LEFT, pressure, gravity);
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if (PLOT_SPEEDS) draw_speed_plot(group_speeds, i);
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if (PLOT_TRAJECTORIES) draw_trajectory_plot(group_speeds, i);
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@@ -1508,8 +1512,9 @@ void animation()
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if (TRACER_PARTICLE) draw_trajectory(trajectory, traj_position, traj_length);
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draw_particles(particle, PLOT, beta, collisions, ncollisions);
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draw_container(xmincontainer, xmaxcontainer, obstacle, segment, wall);
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print_parameters(beta, mean_energy, krepel, xmaxcontainer - xmincontainer,
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fboundary/(double)(ncircles*NVID), PRINT_LEFT, pressure, gravity);
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if (PRINT_PARAMETERS)
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print_parameters(beta, mean_energy, krepel, xmaxcontainer - xmincontainer,
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fboundary/(double)(ncircles*NVID), PRINT_LEFT, pressure, gravity);
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if (PLOT_SPEEDS) draw_speed_plot(group_speeds, i);
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if (PLOT_TRAJECTORIES) draw_trajectory_plot(group_speeds, i);
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if (BOUNDARY_COND == BC_EHRENFEST) print_ehrenfest_parameters(particle, pleft, pright);
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@@ -1531,8 +1536,9 @@ void animation()
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if (TRACER_PARTICLE) draw_trajectory(trajectory, traj_position, traj_length);
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draw_particles(particle, PLOT_B, beta, collisions, ncollisions);
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draw_container(xmincontainer, xmaxcontainer, obstacle, segment, wall);
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print_parameters(beta, mean_energy, krepel, xmaxcontainer - xmincontainer,
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fboundary/(double)(ncircles*NVID), PRINT_LEFT, pressure, gravity);
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if (PRINT_PARAMETERS)
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print_parameters(beta, mean_energy, krepel, xmaxcontainer - xmincontainer,
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fboundary/(double)(ncircles*NVID), PRINT_LEFT, pressure, gravity);
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if (PLOT_SPEEDS) draw_speed_plot(group_speeds, i);
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if (PLOT_TRAJECTORIES) draw_trajectory_plot(group_speeds, i);
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if (BOUNDARY_COND == BC_EHRENFEST) print_ehrenfest_parameters(particle, pleft, pright);
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