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Bugs corrected in lennardjones.c
New domains for wave_billiard.c
This commit is contained in:
Nils Berglund
2025-12-30 18:32:47 +01:00
committed by GitHub
parent aa023d3799
commit b0dbe991d1
8 changed files with 2068 additions and 301 deletions
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340
sub_lj_sphere.c
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@@ -92,6 +92,64 @@ double dist_sphere(double phi1, double theta1, double phi2, double theta2)
}
void compute_midpoint_sphere(double phi1, double theta1, double phi2, double theta2, double *phi, double *theta)
/* compute midpoint between two points on the sphere */
{
double x1, y1, z1, x2, y2, z2, x3, y3, z3, r;
x1 = cos(phi1)*sin(theta1);
y1 = sin(phi1)*sin(theta1);
z1 = -cos(theta1);
x2 = cos(phi2)*sin(theta2);
y2 = sin(phi2)*sin(theta2);
z2 = -cos(theta2);
x3 = x1 + x2;
y3 = y1 + y2;
z3 = z1 + z2;
r = sqrt(x3*x3 + y3*y3 + z3*z3);
*theta = acos(-z3/r);
*phi = argument(x3, y3);
if (*phi < 0.0) *phi += DPI;
}
void compute_convex_combination_sphere(double phi1, double theta1, double phi2, double theta2, double *phia, double *thetaa, double *phib, double *thetab, double lambda)
/* compute convex combination of two points on the sphere */
{
double x1, y1, z1, x2, y2, z2, x3, y3, z3, r, lam1;
lam1 = 1.0 - lambda;
x1 = cos(phi1)*sin(theta1);
y1 = sin(phi1)*sin(theta1);
z1 = -cos(theta1);
x2 = cos(phi2)*sin(theta2);
y2 = sin(phi2)*sin(theta2);
z2 = -cos(theta2);
x3 = lambda*x1 + lam1*x2;
y3 = lambda*y1 + lam1*y2;
z3 = lambda*z1 + lam1*z2;
r = sqrt(x3*x3 + y3*y3 + z3*z3);
*thetaa = acos(-z3/r);
*phia = argument(x3, y3);
if (*phia < 0.0) *phia += DPI;
x3 = lam1*x1 + lambda*x2;
y3 = lam1*y1 + lambda*y2;
z3 = lam1*z1 + lambda*z2;
r = sqrt(x3*x3 + y3*y3 + z3*z3);
*thetab = acos(-z3/r);
*phib = argument(x3, y3);
if (*phib < 0.0) *phib += DPI;
}
int in_polygon(double x, double y, double r, int npoly, double apoly)
/* test whether (x,y) is in regular polygon of npoly sides inscribed in circle of radius r, turned by apoly Pi/2 */
{
@@ -176,6 +234,7 @@ double type_hue(int type)
if (RD_REACTION == CHEM_BZ) return(HUE_TYPE2);
else return(HUE_TYPE7);
}
case (8): return(HUE_TYPE8);
default:
{
if (RD_REACTION == CHEM_BZ)
@@ -350,7 +409,7 @@ void compute_particle_colors(t_particle particle, t_cluster cluster[NMAXCIRCLES]
}
case (P_CHARGE):
{
hue = (-0.6*tanh(particle.charge)+1.0)*180.0;
hue = (-CHARGE_HUE_RANGE*tanh(BG_CHARGE_SLOPE*particle.charge)+1.0)*180.0;
break;
}
case (P_MOL_ANGLE):
@@ -631,7 +690,7 @@ void compute_all_particle_colors(t_particle particle[NMAXCIRCLES], t_cluster clu
}
void compute_background_color(t_particle particle[NMAXCIRCLES], t_obstacle obstacle[NMAXOBSTACLES], int bg_color, t_hashgrid hashgrid[HASHX*HASHY])
void compute_background_color(t_particle particle[NMAXCIRCLES], t_segment segment[NMAXSEGMENTS], t_obstacle obstacle[NMAXOBSTACLES], int bg_color, t_hashgrid hashgrid[HASHX*HASHY])
/* color background according to particle properties */
{
int i, j, k, n, p, q, m, nnb, number, avrg_fact, obs;
@@ -1139,12 +1198,19 @@ double dist_point_to_particle_sphere(int i, double phi, double psi, t_particle*
void init_3d() /* initialisation of window */
{
double width, height;
width = 2.0*(WINWIDTH/1760.0);
height = WINHEIGHT/990.0;
glLineWidth(3);
glClearColor(0.0, 0.0, 0.0, 1.0);
glClear(GL_COLOR_BUFFER_BIT);
glOrtho(-2.0, 2.0, -1.0, 1.0 , -1.0, 1.0);
// glOrtho(-2.0, 2.0, -1.0, 1.0 , -1.0, 1.0);
glOrtho(-width, width, -height, height, -1.0, 1.0);
}
void xyz_to_xy(double x, double y, double z, double xy_out[2])
@@ -1177,7 +1243,7 @@ void xyz_to_xy(double x, double y, double z, double xy_out[2])
xinter[1] = t*observer[1] + (1.0-t)*y;
xinter[2] = t*observer[2] + (1.0-t)*z;
xy_out[0] = XSHIFT_3D + XY_SCALING_FACTOR*(xinter[0]*h[0] + xinter[1]*h[1]);
xy_out[0] = XSHIFT_3D + FLIPX*XY_SCALING_FACTOR*(xinter[0]*h[0] + xinter[1]*h[1]);
xy_out[1] = YSHIFT_3D + XY_SCALING_FACTOR*(xinter[0]*v[0] + xinter[1]*v[1] + xinter[2]*v[2]);
}
@@ -1222,6 +1288,8 @@ void init_lj_sphere(t_lj_sphere *wsphere)
wsphere[i*NY_SPHERE+j].radius = 1.0;
wsphere[i*NY_SPHERE+j].cos_angle_sphere = wsphere[i*NY_SPHERE+j].x*light[0] + wsphere[i*NY_SPHERE+j].y*light[1] + wsphere[i*NY_SPHERE+j].z*light[2];
wsphere[i*NY_SPHERE+j].locked = 0;
}
}
}
@@ -1296,8 +1364,8 @@ double test_distance(double phi, double psi, int i, t_particle* particle)
void add_particle_to_sphere(int i, int j, int part, t_particle particle[NMAXCIRCLES], t_lj_sphere wsphere[NX_SPHERE*NY_SPHERE])
/* compute the effect at point (i,j) of adding a particle */
{
int draw_normal_particle = 1;
double x, y, r, dist, ca, sa, x1, y1, x2, y2, d1, d2, r2;
int draw_normal_particle = 1, k;
double x, y, r, dist, ca, sa, x1, y1, x2, y2, d1, d2, r2, omega, h;
static double dphi, dtheta;
static int first = 1;
@@ -1335,7 +1403,7 @@ void add_particle_to_sphere(int i, int j, int part, t_particle particle[NMAXCIRC
r2 = 0.49*r*r;
if (d1 < r2)
if ((d1 < r2)&&(!wsphere[i*NY_SPHERE+j].locked))
{
wsphere[i*NY_SPHERE+j].r = particle[part].rgb[0];
wsphere[i*NY_SPHERE+j].g = particle[part].rgb[1];
@@ -1365,7 +1433,7 @@ void add_particle_to_sphere(int i, int j, int part, t_particle particle[NMAXCIRC
r2 = 0.49*r*r;
if (d1 < r2)
if ((d1 < r2)&&(!wsphere[i*NY_SPHERE+j].locked))
{
wsphere[i*NY_SPHERE+j].r = particle[part].rgb[0];
wsphere[i*NY_SPHERE+j].g = particle[part].rgb[1];
@@ -1395,7 +1463,7 @@ void add_particle_to_sphere(int i, int j, int part, t_particle particle[NMAXCIRC
r2 = 0.9*r*r;
if (d1 < r2)
if ((d1 < r2)&&(!wsphere[i*NY_SPHERE+j].locked))
{
wsphere[i*NY_SPHERE+j].r = particle[part].rgb[0];
wsphere[i*NY_SPHERE+j].g = particle[part].rgb[1];
@@ -1421,7 +1489,7 @@ void add_particle_to_sphere(int i, int j, int part, t_particle particle[NMAXCIRC
r2 = 0.7*r*r;
if (d1 < r2)
if ((d1 < r2)&&(!wsphere[i*NY_SPHERE+j].locked))
{
wsphere[i*NY_SPHERE+j].r = particle[part].rgb[0];
wsphere[i*NY_SPHERE+j].g = particle[part].rgb[1];
@@ -1433,6 +1501,50 @@ void add_particle_to_sphere(int i, int j, int part, t_particle particle[NMAXCIRC
}
break;
}
case (CHEM_POLYMER):
{
dist = dist_point_to_particle_sphere(part, x, y, particle, &ca, &sa);
x2 = dist*ca;
y2 = dist*sa;
r = 1.2*MU;
if ((dist < r)&&(!wsphere[i*NY_SPHERE+j].locked))
{
wsphere[i*NY_SPHERE+j].r = particle[part].rgb[0];
wsphere[i*NY_SPHERE+j].g = particle[part].rgb[1];
wsphere[i*NY_SPHERE+j].b = particle[part].rgb[2];
wsphere[i*NY_SPHERE+j].radius += 1.5*sqrt(r*r - dist*dist);
}
if (particle[part].type > 2)
{
omega = DPI/(double)(particle[part].type - 2);
for (k=0; k<particle[part].type-2; k++)
{
x1 = 1.4*r*cos(particle[part].angle + (double)k*omega);
y1 = 1.4*r*sin(particle[part].angle + (double)k*omega);
d1 = (x1-x2)*(x1-x2) + (y1-y2)*(y1-y2);
r2 = 0.9*r*r;
if (d1 < r2)
{
h = 1.0 + 1.5*sqrt(r2 - d1);
if ((h > wsphere[i*NY_SPHERE+j].radius)&&(!wsphere[i*NY_SPHERE+j].locked))
{
wsphere[i*NY_SPHERE+j].r = particle[part].rgb[0];
wsphere[i*NY_SPHERE+j].g = particle[part].rgb[1];
wsphere[i*NY_SPHERE+j].b = particle[part].rgb[2];
wsphere[i*NY_SPHERE+j].radius = h;
}
}
}
}
draw_normal_particle = 0;
break;
}
}
}
@@ -1442,19 +1554,23 @@ void add_particle_to_sphere(int i, int j, int part, t_particle particle[NMAXCIRC
if (dist < r)
{
wsphere[i*NY_SPHERE+j].r = particle[part].rgb[0];
wsphere[i*NY_SPHERE+j].g = particle[part].rgb[1];
wsphere[i*NY_SPHERE+j].b = particle[part].rgb[2];
wsphere[i*NY_SPHERE+j].radius += 1.5*sqrt(r*r - dist*dist);
h = 1.0 + 1.5*sqrt(r*r - dist*dist);
if ((h > wsphere[i*NY_SPHERE+j].radius)&&(!wsphere[i*NY_SPHERE+j].locked))
{
wsphere[i*NY_SPHERE+j].r = particle[part].rgb[0];
wsphere[i*NY_SPHERE+j].g = particle[part].rgb[1];
wsphere[i*NY_SPHERE+j].b = particle[part].rgb[2];
wsphere[i*NY_SPHERE+j].radius = h;
}
}
}
}
void draw_trajectory_sphere(t_tracer trajectory[TRAJECTORY_LENGTH*N_TRACER_PARTICLES], int traj_position, int traj_length, t_particle *particle, t_cluster *cluster, t_lj_sphere wsphere[NX_SPHERE*NY_SPHERE], int *tracer_n, int plot)
void draw_trajectory_sphere(t_tracer trajectory[TRAJECTORY_LENGTH*N_TRACER_PARTICLES], t_hashgrid hashgrid[HASHX*HASHY], int traj_position, int traj_length, t_particle *particle, t_cluster *cluster, t_lj_sphere wsphere[NX_SPHERE*NY_SPHERE], int *tracer_n, int plot)
/* draw tracer particle trajectory */
{
int i, j, i0, j0, time, p, q, width, imin, cell, i1, j1;
double x1, x2, y1, y2, rgb[3], rgbx[3], rgby[3], radius, lum, lum1;
double x1, x2, y1, y2, rgb[3], rgbx[3], rgby[3], radius, lum, lum1, rgb_bg[3];
static double dphi, dtheta;
static int first = 1;
@@ -1489,6 +1605,17 @@ void draw_trajectory_sphere(t_tracer trajectory[TRAJECTORY_LENGTH*N_TRACER_PARTI
if (lum < 0.0) lum = 0.0;
lum1 = 1.0 - lum;
if (COLOR_BACKGROUND)
{
cell = hash_cell(x1, y1);
if (!wsphere[cell].locked)
{
rgb_bg[0] = hashgrid[cell].r;
rgb_bg[1] = hashgrid[cell].g;
rgb_bg[2] = hashgrid[cell].b;
}
}
if ((x2 != x1)||(y2 != y1)) for (p=-1; p<2; p++)
for (q=-1; q<2; q++)
{
@@ -1499,9 +1626,21 @@ void draw_trajectory_sphere(t_tracer trajectory[TRAJECTORY_LENGTH*N_TRACER_PARTI
if (j1 < 0) j1 = 0;
if (j1 >= NY_SPHERE) j1 = NY_SPHERE-1;
cell = i1*NY_SPHERE+j1;
wsphere[cell].r = particle[tracer_n[j]].rgb[0]*lum + lum1;
wsphere[cell].g = particle[tracer_n[j]].rgb[1]*lum + lum1;
wsphere[cell].b = particle[tracer_n[j]].rgb[2]*lum + lum1;
if (!wsphere[cell].locked)
{
if (COLOR_BACKGROUND)
{
wsphere[cell].r = particle[tracer_n[j]].rgb[0]*lum + lum1*rgb_bg[0];
wsphere[cell].g = particle[tracer_n[j]].rgb[1]*lum + lum1*rgb_bg[1];
wsphere[cell].b = particle[tracer_n[j]].rgb[2]*lum + lum1*rgb_bg[2];
}
else
{
wsphere[cell].r = particle[tracer_n[j]].rgb[0]*lum + lum1;
wsphere[cell].g = particle[tracer_n[j]].rgb[1]*lum + lum1;
wsphere[cell].b = particle[tracer_n[j]].rgb[2]*lum + lum1;
}
}
}
}
else
@@ -1522,6 +1661,17 @@ void draw_trajectory_sphere(t_tracer trajectory[TRAJECTORY_LENGTH*N_TRACER_PARTI
if (lum < 0.0) lum = 0.0;
lum1 = 1.0 - lum;
if (COLOR_BACKGROUND)
{
cell = hash_cell(x1, y1);
if (!wsphere[cell].locked)
{
rgb_bg[0] = hashgrid[cell].r;
rgb_bg[1] = hashgrid[cell].g;
rgb_bg[2] = hashgrid[cell].b;
}
}
if ((x2 != x1)||(y2 != y1)) for (p=-1; p<2; p++)
for (q=-1; q<2; q++)
{
@@ -1532,9 +1682,21 @@ void draw_trajectory_sphere(t_tracer trajectory[TRAJECTORY_LENGTH*N_TRACER_PARTI
if (j1 < 0) j1 = 0;
if (j1 >= NY_SPHERE) j1 = NY_SPHERE-1;
cell = i1*NY_SPHERE+j1;
wsphere[cell].r = particle[tracer_n[j]].rgb[0]*lum + lum1;
wsphere[cell].g = particle[tracer_n[j]].rgb[1]*lum + lum1;
wsphere[cell].b = particle[tracer_n[j]].rgb[2]*lum + lum1;
if (!wsphere[cell].locked)
{
if (COLOR_BACKGROUND)
{
wsphere[cell].r = particle[tracer_n[j]].rgb[0]*lum + lum1*rgb_bg[0];
wsphere[cell].g = particle[tracer_n[j]].rgb[1]*lum + lum1*rgb_bg[1];
wsphere[cell].b = particle[tracer_n[j]].rgb[2]*lum + lum1*rgb_bg[2];
}
else
{
wsphere[cell].r = particle[tracer_n[j]].rgb[0]*lum + lum1;
wsphere[cell].g = particle[tracer_n[j]].rgb[1]*lum + lum1;
wsphere[cell].b = particle[tracer_n[j]].rgb[2]*lum + lum1;
}
}
}
}
for (i=imin; i < traj_position-1; i++)
@@ -1550,6 +1712,17 @@ void draw_trajectory_sphere(t_tracer trajectory[TRAJECTORY_LENGTH*N_TRACER_PARTI
if (lum < 0.0) lum = 0.0;
lum1 = 1.0 - lum;
if (COLOR_BACKGROUND)
{
cell = hash_cell(x1, y1);
if (!wsphere[cell].locked)
{
rgb_bg[0] = hashgrid[cell].r;
rgb_bg[1] = hashgrid[cell].g;
rgb_bg[2] = hashgrid[cell].b;
}
}
if ((x2 != x1)||(y2 != y1)) for (p=-1; p<2; p++)
for (q=-1; q<2; q++)
{
@@ -1560,16 +1733,119 @@ void draw_trajectory_sphere(t_tracer trajectory[TRAJECTORY_LENGTH*N_TRACER_PARTI
if (j1 < 0) j1 = 0;
if (j1 >= NY_SPHERE) j1 = NY_SPHERE-1;
cell = i1*NY_SPHERE+j1;
wsphere[cell].r = particle[tracer_n[j]].rgb[0]*lum + lum1;
wsphere[cell].g = particle[tracer_n[j]].rgb[1]*lum + lum1;
wsphere[cell].b = particle[tracer_n[j]].rgb[2]*lum + lum1;
if (!wsphere[cell].locked)
{
if (COLOR_BACKGROUND)
{
wsphere[cell].r = particle[tracer_n[j]].rgb[0]*lum + lum1*rgb_bg[0];
wsphere[cell].g = particle[tracer_n[j]].rgb[1]*lum + lum1*rgb_bg[1];
wsphere[cell].b = particle[tracer_n[j]].rgb[2]*lum + lum1*rgb_bg[2];
}
else
{
wsphere[cell].r = particle[tracer_n[j]].rgb[0]*lum + lum1;
wsphere[cell].g = particle[tracer_n[j]].rgb[1]*lum + lum1;
wsphere[cell].b = particle[tracer_n[j]].rgb[2]*lum + lum1;
}
}
}
}
}
}
void init_sphere_radius(t_particle particle[NMAXCIRCLES], t_hashgrid hashgrid[HASHX*HASHY], t_cluster cluster[NMAXCIRCLES], t_tracer trajectory[TRAJECTORY_LENGTH*N_TRACER_PARTICLES], int traj_position, int traj_length, t_lj_sphere wsphere[NX_SPHERE*NY_SPHERE], int *tracer_n, int plot)
void draw_segments_sphere(t_segment segment[NMAXSEGMENTS], t_lj_sphere wsphere[NX_SPHERE*NY_SPHERE])
/* draw the repelling segments on the sphere */
{
int s, i, cell, npoints, i0, j0, i1, j1, p, q;
double x1, y1, x2, y2, x, y, dt, length;
static double dphi, dtheta;
static int first = 1;
if (first)
{
dphi = DPI/(double)NX_SPHERE;
dtheta = PI/(double)NY_SPHERE;
first = 0;
}
for (s=0; s<nsegments; s++)
{
x1 = segment[s].x1;
y1 = segment[s].y1;
x2 = segment[s].x2;
y2 = segment[s].y2;
length = dist_sphere(x1, y1, x2, y2);
npoints = (int)(length*300.0);
dt = 1.0/(double)npoints;
for (i=0; i<npoints; i++)
{
x = x1 + (x2 - x1)*(double)i*dt;
y = y1 + (y2 - y1)*(double)i*dt;
i0 = (int)(x/dphi);
j0 = (int)(y/dtheta);
for (p=-1; p<2; p++)
for (q=-1; q<2; q++)
{
i1 = i0 + p;
if (i1 < 0) i1 = NX_SPHERE-1;
if (i1 >= NX_SPHERE) i1 = 0;
j1 = j0 + q;
if (j1 < 0) j1 = 0;
if (j1 >= NY_SPHERE) j1 = NY_SPHERE-1;
cell = i1*NY_SPHERE+j1;
wsphere[cell].r = 0.0;
wsphere[cell].g = 0.0;
wsphere[cell].b = 0.0;
wsphere[cell].radius += 0.005;
}
}
}
}
void draw_absorbers_sphere(t_absorber absorber[NMAX_ABSORBERS], t_lj_sphere wsphere[NX_SPHERE*NY_SPHERE])
/* draw the absorbing discs on the sphere */
{
int i, j, n, cell;
double x, y, dist;
static double dphi, dtheta;
static int first = 1;
if (first)
{
dphi = DPI/(double)NX_SPHERE;
dtheta = PI/(double)NY_SPHERE;
first = 0;
}
for (i=0; i<NX_SPHERE; i++)
for (j=0; j<NY_SPHERE; j++)
for (n=0; n<nabsorbers; n++)
{
x = XMIN + (double)i*dphi;
y = YMIN + (double)j*dtheta;
dist = dist_sphere(x, y, absorber[n].xc, absorber[n].yc);
if (dist < absorber[n].radius)
{
cell = i*NY_SPHERE+j;
wsphere[cell].r = 0.0;
wsphere[cell].g = 0.0;
wsphere[cell].b = 0.0;
}
if (dist < absorber[n].radius*1.02)
{
cell = i*NY_SPHERE+j;
wsphere[cell].locked = 1;
wsphere[cell].radius = 0.95;
}
}
}
void init_sphere_radius(t_particle particle[NMAXCIRCLES], t_hashgrid hashgrid[HASHX*HASHY], t_cluster cluster[NMAXCIRCLES], t_tracer trajectory[TRAJECTORY_LENGTH*N_TRACER_PARTICLES], t_segment segment[NMAXSEGMENTS], int traj_position, int traj_length, t_lj_sphere wsphere[NX_SPHERE*NY_SPHERE], int *tracer_n, int plot, int bg_color, t_absorber absorber[NMAX_ABSORBERS])
/* initialize sphere radius and colors from particles */
{
int i, j, n, m, i0, j0, i1, j1, p, q, part, width, deltai, imin, imax, deltaj, jmin, jmax, cell;
@@ -1586,11 +1862,11 @@ void init_sphere_radius(t_particle particle[NMAXCIRCLES], t_hashgrid hashgrid[HA
/* default radius and color */
#pragma omp parallel for private(i)
for (i=0; i<NX_SPHERE*NY_SPHERE; i++)
for (i=0; i<NX_SPHERE*NY_SPHERE; i++) if (!wsphere[i].locked)
{
wsphere[i].radius = 1.0;
if (COLOR_BACKGROUND)
if ((COLOR_BACKGROUND)&&(bg_color > 0))
{
cell = hash_cell(wsphere[i].phi, wsphere[i].theta);
wsphere[i].r = hashgrid[cell].r;
@@ -1607,7 +1883,13 @@ void init_sphere_radius(t_particle particle[NMAXCIRCLES], t_hashgrid hashgrid[HA
/* add tracer trajectories */
if (TRACER_PARTICLE)
draw_trajectory_sphere(trajectory, traj_position, traj_length, particle, cluster, wsphere, tracer_n, plot);
draw_trajectory_sphere(trajectory, hashgrid, traj_position, traj_length, particle, cluster, wsphere, tracer_n, plot);
if (ADD_FIXED_SEGMENTS)
draw_segments_sphere(segment, wsphere);
// if (ADD_ABSORBERS)
// draw_absorbers_sphere(absorber, wsphere);
/* draw zero meridian, for debugging */
// for (j=0; j<NY_SPHERE; j++)