int main(void)
{
PWM_init();
CF_init(&alpha, &beta);
PID_init(&pid_x, &pid_y);
Flags_init();
Timer1_init();
Twi_init();
Usart_init();
deviceInit_adc();
deviceInit_rc();
if(!deviceInit() || !Flags_getBit(flags_deviceAdcInitialised) || !Flags_getBit(flags_deviceRcInitialised))
{
_exit();
}
// todo: workaround for slave initialization
deviceInitialize(deviceID_slave, _true);
// todo: workaround for gps initialization
deviceInitialize(deviceID_gps, _true);
//enable interrupts
_enableInterrupts();
while(1);
}
/* get confinement from SCM
* in SCM, confinement is given by one of these:
* for spherical confinement,
* (define confinement '(
* 10.0 ;; LJ parameter epsilon in kT (so this is dimensionless value)
* 1.0 ;; LJ parameter r0 in "length" (so this is dimensionless value)
* "sphere"
* 10.0 ;; radius of the cavity at (0, 0, 0)
* ))
* for spherical confinement with a hole,
* (define confinement '(
* 10.0 ;; LJ parameter epsilon in kT (so this is dimensionless value)
* 1.0 ;; LJ parameter r0 in "length" (so this is dimensionless value)
* "sphere+hole"
* 10.0 ;; radius of the cavity at (0, 0, 0)
* 1.0 ;; radius of the hole at (0, 0, 1) direction
* ))
* for cylindrical confinement,
* (define confinement '(
* 10.0 ;; LJ parameter epsilon in kT (so this is dimensionless value)
* 1.0 ;; LJ parameter r0 in "length" (so this is dimensionless value)
* "cylinder" ;; the cylinder center goes through (0, 0, 0) and (x, y, z).
* 10.0 ;; radius of the cylinder
* 1.0 0.0 0.0 ;; direction vector (x, y, z) of the cylinder
* ))
* for dumbbell confinement,
* (define confinement '(
* 10.0 ;; LJ parameter epsilon in kT (so this is dimensionless value)
* 1.0 ;; LJ parameter r0 in "length" (so this is dimensionless value)
* "dumbbell" ;; the origin is at the center of the cylinder
* 10.0 ;; left cavity radius centered at (center1, 0, 0)
* 10.0 ;; right cavity radius centered at (center2, 0, 0)
* 2.0 ;; length of the cylinder
* 1.0 ;; cylinder radius
* ))
* for 2D hexagonal confinement with cylinder pipe,
* (define confinement '(
* 10.0 ;; LJ parameter epsilon in kT (so this is dimensionless value)
* 1.0 ;; LJ parameter r0 in "length" (so this is dimensionless value)
* "hex2d"
* 10.0 ;; cavity radius
* 1.0 ;; cylinder radius
* 12.0 ;; lattice spacing
* ))
* for porous media (outside of the 3D hexagonal particle array)
* (define confinement '(
* 10.0 ;; LJ parameter epsilon in kT (so this is dimensionless value)
* 1.0 ;; LJ parameter r0 in "length" (so this is dimensionless value)
* "porous"
* 10.0 ;; particle radius
* 20.0 ;; lattice spacing in x (2R for touching case)
* ))
* INPUT
* var : name of the variable.
* in the above example, set "confinement".
* OUTPUT
* returned value : struct confinement
* if NULL is returned, it failed (not defined)
*/
struct confinement *
CF_guile_get (const char *var)
{
if (guile_check_symbol (var) == 0)
{
fprintf (stderr, "CF_guile_get: %s is not defined\n", var);
return (NULL);
}
SCM scm_symbol
= scm_c_lookup (var);
SCM scm_confinement
= scm_variable_ref (scm_symbol);
if (!SCM_NFALSEP (scm_list_p (scm_confinement)))
{
fprintf (stderr, "CF_guile_get: %s is not a list\n", var);
return (NULL);
}
struct confinement *cf = NULL;
unsigned long len
= scm_num2ulong (scm_length (scm_confinement),
0, "CF_guile_get");
if (len == 0)
{
// no confinement
return (cf);
}
else if (len < 4)
{
fprintf (stderr, "CF_guile_get: %s is too short\n", var);
return (NULL);
}
double epsilon
= scm_num2dbl (scm_list_ref (scm_confinement, scm_int2num (0)),
"CF_guile_get");
double r0
= scm_num2dbl (scm_list_ref (scm_confinement, scm_int2num (1)),
"CF_guile_get");
// get the string
char *str_cf = NULL;
SCM scm_conf = scm_list_ref (scm_confinement, scm_int2num (2));
#ifdef GUILE16
size_t str_len;
if (gh_string_p (scm_conf))
{
str_cf = gh_scm2newstr (scm_conf, &str_len);
}
#else // !GUILE16
if (scm_is_string (scm_conf))
{
str_cf = scm_to_locale_string (scm_conf);
}
#endif // GUILE16
if (strcmp (str_cf, "sphere") == 0)
{
if (len != 4)
{
fprintf (stderr, "CF_guile_get:"
" for sphere, number of parameter must be 1\n");
}
else
{
double R
= scm_num2dbl (scm_list_ref (scm_confinement, scm_int2num (3)),
"CF_guile_get");
cf = CF_init (0, // sphere
R,
0.0, // r
0.0, 0.0, 0.0, // x, y, z
0.0, // R2
0.0, // L
0, // flag_LJ
epsilon,
r0);
CHECK_MALLOC (cf, "CF_guile_get");
}
}
else if (strcmp (str_cf, "sphere+hole") == 0)
{
if (len != 5)
{
fprintf (stderr, "CF_guile_get:"
" for sphere+hole, number of parameter must be 2\n");
}
else
{
double R
= scm_num2dbl (scm_list_ref (scm_confinement, scm_int2num (3)),
"CF_guile_get");
double r
= scm_num2dbl (scm_list_ref (scm_confinement, scm_int2num (4)),
"CF_guile_get");
cf = CF_init (1, // sphere+hole
R,
r,
0.0, 0.0, 0.0, // x, y, z
0.0, // R2
0.0, // L
0, // flag_LJ
epsilon,
r0);
CHECK_MALLOC (cf, "CF_guile_get");
}
}
else if (strcmp (str_cf, "cylinder") == 0)
{
if (len != 7)
{
fprintf (stderr, "CF_guile_get:"
" for cylinder, number of parameter must be 4\n");
}
else
{
double r
= scm_num2dbl (scm_list_ref (scm_confinement, scm_int2num (3)),
"CF_guile_get");
double x
= scm_num2dbl (scm_list_ref (scm_confinement, scm_int2num (4)),
"CF_guile_get");
double y
= scm_num2dbl (scm_list_ref (scm_confinement, scm_int2num (5)),
"CF_guile_get");
double z
= scm_num2dbl (scm_list_ref (scm_confinement, scm_int2num (6)),
"CF_guile_get");
cf = CF_init (2, // cylinder
0.0, // R,
r,
x, y, z,
0.0, // R2
0.0, // L
0, // flag_LJ
epsilon,
r0);
CHECK_MALLOC (cf, "CF_guile_get");
}
}
else if (strcmp (str_cf, "dumbbell") == 0)
{
if (len != 7)
{
fprintf (stderr, "CF_guile_get:"
" for dumbbell, number of parameter must be 4\n");
}
else
{
double R
= scm_num2dbl (scm_list_ref (scm_confinement, scm_int2num (3)),
"CF_guile_get");
double R2
= scm_num2dbl (scm_list_ref (scm_confinement, scm_int2num (4)),
"CF_guile_get");
double L
= scm_num2dbl (scm_list_ref (scm_confinement, scm_int2num (5)),
"CF_guile_get");
double r
= scm_num2dbl (scm_list_ref (scm_confinement, scm_int2num (6)),
"CF_guile_get");
cf = CF_init (3, // dumbbell
R,
r,
0.0, 0.0, 0.0, // x, y, z
R2,
L,
0, // flag_LJ
epsilon,
r0);
CHECK_MALLOC (cf, "CF_guile_get");
}
}
else if (strcmp (str_cf, "hex2d") == 0)
{
if (len != 6)
{
fprintf (stderr, "CF_guile_get:"
" for hex2d, number of parameter must be 3\n");
}
else
{
double R
= scm_num2dbl (scm_list_ref (scm_confinement, scm_int2num (3)),
"CF_guile_get");
double r
= scm_num2dbl (scm_list_ref (scm_confinement, scm_int2num (4)),
"CF_guile_get");
double L
= scm_num2dbl (scm_list_ref (scm_confinement, scm_int2num (5)),
"CF_guile_get");
cf = CF_init (4, // hex2d
R,
r,
0.0, 0.0, 0.0, // x, y, z
0.0, // R2
L,
0, // flag_LJ
epsilon,
r0);
CHECK_MALLOC (cf, "CF_guile_get");
}
}
else if (strcmp (str_cf, "porous") == 0)
{
if (len != 5)
{
fprintf (stderr, "CF_guile_get:"
" for hex2d, number of parameter must be 2\n");
}
else
{
double R
= scm_num2dbl (scm_list_ref (scm_confinement, scm_int2num (3)),
"CF_guile_get");
double L
= scm_num2dbl (scm_list_ref (scm_confinement, scm_int2num (4)),
"CF_guile_get");
cf = CF_init (5, // porous
R,
0.0,
0.0, 0.0, 0.0, // x, y, z
0.0, // R2
L,
0, // flag_LJ
epsilon,
r0);
CHECK_MALLOC (cf, "CF_guile_get");
}
}
else
{
fprintf (stderr, "CF_guile_get: invalid confinement %s\n",
str_cf);
}
free (str_cf);
return (cf); // success
}
int
check_CF_sphere_calc_force (double R,
int verbose, double tiny)
{
if (verbose != 0)
{
fprintf (stdout,
"==================================================\n"
"check_CF_sphere_calc_force (R=%f) : start\n", R);
}
int check = 0;
double max = 0.0;
struct confinement *cf
= CF_init (0, // sphere
R,
0.0, // r,
0.0, // x,
0.0, // y,
0.0, // z,
0.0, // R2,
0.0, // L,
1, // flag_LJ
10.0, // e
R + 2.0); // r0
// note now r is in [0, 2R) and a = 1, so it is to prevent overflow.
CHECK_MALLOC (cf, "check_CF_sphere_calc_force");
// set struct stokes *sys
int np = 1;
double *f = (double *)malloc (sizeof (double) * np * 3);
CHECK_MALLOC (f, "check_CF_sphere_calc_force");
struct stokes *sys = stokes_init ();
CHECK_MALLOC (sys, "check_CF_sphere_calc_force");
stokes_set_np (sys, np, np);
char label[80];
int i;
for (i = 0; i < 100; i ++)
{
double r = (double)i / 100.0 * 2.0 * R;
int j;
for (j = 0; j < 10; j ++)
{
double theta = M_PI * (double)j / 10.0;
int k;
for (k = 0; k < 20; k ++)
{
double phi = 2.0 * M_PI * (double) k / 20.0;
sys->pos[0] = r * sin(theta) * cos(phi);
sys->pos[1] = r * sin(theta) * sin(phi);
sys->pos[2] = r * cos(theta);
CF_sphere_calc_force (cf, sys, f, 0 /* zero-clear */);
if (r <= (R-1.0))
{
sprintf (label, " sphere (%f,%5.1f,%5.1f) fx",
r, 180.0/M_PI*theta, 180.0/M_PI*phi);
check += compare_max (f[0], 0.0, label, verbose, tiny, &max);
sprintf (label, " sphere (%f,%5.1f,%5.1f) fy",
r, 180.0/M_PI*theta, 180.0/M_PI*phi);
check += compare_max (f[1], 0.0, label, verbose, tiny, &max);
sprintf (label, " sphere (%f,%5.1f,%5.1f) fz",
r, 180.0/M_PI*theta, 180.0/M_PI*phi);
check += compare_max (f[2], 0.0, label, verbose, tiny, &max);
}
else
{
double x = r - (R-1.0); // depth of overlap
double LJ_r = cf->r0 - x;
double fr = 12.0 * cf->e * pow (cf->r0 / LJ_r, 7.0)
* (pow (cf->r0 / LJ_r, 6.0) - 1.0);
double fx = -fr * sin(theta) * cos(phi);
double fy = -fr * sin(theta) * sin(phi);
double fz = -fr * cos(theta);
sprintf (label, " sphere (%f,%5.1f,%5.1f) fx",
r, 180.0/M_PI*theta, 180.0/M_PI*phi);
check += compare_max (f[0], fx, label, verbose, tiny, &max);
sprintf (label, " sphere (%f,%5.1f,%5.1f) fy",
r, 180.0/M_PI*theta, 180.0/M_PI*phi);
check += compare_max (f[1], fy, label, verbose, tiny, &max);
sprintf (label, " sphere (%f,%5.1f,%5.1f) fz",
r, 180.0/M_PI*theta, 180.0/M_PI*phi);
check += compare_max (f[2], fz, label, verbose, tiny, &max);
}
}
}
}
CF_free (cf);
if (verbose != 0)
{
fprintf (stdout, " max error = %e vs tiny = %e\n", max, tiny);
if (check == 0) fprintf (stdout, " => PASSED\n\n");
else fprintf (stdout, " => FAILED\n\n");
}
return (check);
}
int
check_CF_init (int verbose, double tiny)
{
if (verbose != 0)
{
fprintf (stdout,
"==================================================\n"
"check_CF_init : start\n");
}
int check = 0;
double max = 0.0;
struct confinement *cf;
int type;
double R;
double r;
double x, y, z;
double R2;
double L;
int flag_LJ;
double e;
double r0;
double theta;
double theta2;
double center1; // x component of the center of left cavity
double center2; // x component of the center of right cavity
double Lx;
double Ly;
double Lz;
// type == 0 : sphere
type = 0;
R = 10.0;
r = 0.0;
x = 0.0;
y = 0.0;
z = 0.0;
R2 = 0.0;
L = 0.0;
flag_LJ = 0;
e = 10.0;
r0 = 0.8;
cf = CF_init (type, R, r, x, y, z, R2, L, flag_LJ, e, r0);
CHECK_MALLOC (cf, "check_CF_init");
check += compare_max (cf->R, R, " sphere R", verbose, tiny, &max);
check += compare_max (cf->r, r, " sphere r", verbose, tiny, &max);
check += compare_max (cf->x, x, " sphere x", verbose, tiny, &max);
check += compare_max (cf->y, y, " sphere y", verbose, tiny, &max);
check += compare_max (cf->z, z, " sphere z", verbose, tiny, &max);
check += compare_max (cf->R2, R2, " sphere R2", verbose, tiny, &max);
check += compare_max (cf->L, L, " sphere L", verbose, tiny, &max);
check += compare_max ((double)cf->flag_LJ, (double)flag_LJ, " sphere LJ", verbose, tiny, &max);
check += compare_max (cf->e, e, " sphere LJ-e", verbose, tiny, &max);
check += compare_max (cf->r0, r0, " sphere LJ-r0", verbose, tiny, &max);
theta = asin (r / R);
check += compare_max (cf->theta, theta, " sphere theta", verbose, tiny, &max);
check += compare_max (cf->theta2, 0.0, " sphere theta2", verbose, tiny, &max);
check += compare_max (cf->center1, 0.0, " sphere center1", verbose, tiny, &max);
check += compare_max (cf->center2, 0.0, " sphere center2", verbose, tiny, &max);
check += compare_max (cf->Lx, 0.0, " sphere Lx", verbose, tiny, &max);
check += compare_max (cf->Ly, 0.0, " sphere Ly", verbose, tiny, &max);
check += compare_max (cf->Lz, 0.0, " sphere Lz", verbose, tiny, &max);
CF_free (cf);
// type == 1 : sphere + hole
type = 1;
R = 5.0;
r = 1.25;
x = 0.0;
y = 0.0;
z = 0.0;
R2 = 0.0;
L = 0.0;
flag_LJ = 1;
e = 9.0;
r0 = 0.7;
cf = CF_init (type, R, r, x, y, z, R2, L, flag_LJ, e, r0);
CHECK_MALLOC (cf, "check_CF_init");
check += compare_max (cf->R, R, " sph+hole R", verbose, tiny, &max);
check += compare_max (cf->r, r, " sph+hole r", verbose, tiny, &max);
check += compare_max (cf->x, x, " sph+hole x", verbose, tiny, &max);
check += compare_max (cf->y, y, " sph+hole y", verbose, tiny, &max);
check += compare_max (cf->z, z, " sph+hole z", verbose, tiny, &max);
check += compare_max (cf->R2, R2, " sph+hole R2", verbose, tiny, &max);
check += compare_max (cf->L, L, " sph+hole L", verbose, tiny, &max);
check += compare_max ((double)cf->flag_LJ, (double)flag_LJ, " sph+hole LJ", verbose, tiny, &max);
check += compare_max (cf->e, e, " sph+hole LJ-e", verbose, tiny, &max);
check += compare_max (cf->r0, r0, " sph+hole LJ-r0", verbose, tiny, &max);
theta = asin (r / R);
check += compare_max (cf->theta, theta, " sph+hole theta", verbose, tiny, &max);
check += compare_max (cf->theta2, 0.0, " sph+hole theta2", verbose, tiny, &max);
check += compare_max (cf->center1, 0.0, " sph+hole center1", verbose, tiny, &max);
check += compare_max (cf->center2, 0.0, " sph+hole center2", verbose, tiny, &max);
check += compare_max (cf->Lx, 0.0, " sph+hole Lx", verbose, tiny, &max);
check += compare_max (cf->Ly, 0.0, " sph+hole Ly", verbose, tiny, &max);
check += compare_max (cf->Lz, 0.0, " sph+hole Lz", verbose, tiny, &max);
CF_free (cf);
// type == 2 : cylinder
type = 2;
R = 0.0;
r = 2.5;
x = 0.5;
y = 0.6;
z = 0.7;
R2 = 0.0;
L = 0.0;
flag_LJ = 0;
e = 11.0;
r0 = 1.1;
cf = CF_init (type, R, r, x, y, z, R2, L, flag_LJ, e, r0);
CHECK_MALLOC (cf, "check_CF_init");
check += compare_max (cf->R, R, " cylinder R", verbose, tiny, &max);
check += compare_max (cf->r, r, " cylinder r", verbose, tiny, &max);
check += compare_max (cf->x, x, " cylinder x", verbose, tiny, &max);
check += compare_max (cf->y, y, " cylinder y", verbose, tiny, &max);
check += compare_max (cf->z, z, " cylinder z", verbose, tiny, &max);
check += compare_max (cf->R2, R2, " cylinder R2", verbose, tiny, &max);
check += compare_max (cf->L, L, " cylinder L", verbose, tiny, &max);
check += compare_max ((double)cf->flag_LJ, (double)flag_LJ, " cylinder LJ", verbose, tiny, &max);
check += compare_max (cf->e, e, " cylinder LJ-e", verbose, tiny, &max);
check += compare_max (cf->r0, r0, " cylinder LJ-r0", verbose, tiny, &max);
//theta = asin (r / R);
theta = 0.0; // because R = 0 here
check += compare_max (cf->theta, theta, " cylinder theta", verbose, tiny, &max);
check += compare_max (cf->theta2, 0.0, " cylinder theta2", verbose, tiny, &max);
check += compare_max (cf->center1, 0.0, " cylinder center1", verbose, tiny, &max);
check += compare_max (cf->center2, 0.0, " cylinder center2", verbose, tiny, &max);
check += compare_max (cf->Lx, 0.0, " cylinder Lx", verbose, tiny, &max);
check += compare_max (cf->Ly, 0.0, " cylinder Ly", verbose, tiny, &max);
check += compare_max (cf->Lz, 0.0, " cylinder Lz", verbose, tiny, &max);
CF_free (cf);
// type == 3 : dumbbell
type = 3;
R = 5.0;
r = 1.3;
x = 0.0;
y = 0.0;
z = 0.0;
R2 = 10.0;
L = 2.0;
flag_LJ = 1;
e = 15.0;
r0 = 0.5;
cf = CF_init (type, R, r, x, y, z, R2, L, flag_LJ, e, r0);
CHECK_MALLOC (cf, "check_CF_init");
check += compare_max (cf->R, R, " dumbbell R", verbose, tiny, &max);
check += compare_max (cf->r, r, " dumbbell r", verbose, tiny, &max);
check += compare_max (cf->x, x, " dumbbell x", verbose, tiny, &max);
check += compare_max (cf->y, y, " dumbbell y", verbose, tiny, &max);
check += compare_max (cf->z, z, " dumbbell z", verbose, tiny, &max);
check += compare_max (cf->R2, R2, " dumbbell R2", verbose, tiny, &max);
check += compare_max (cf->L, L, " dumbbell L", verbose, tiny, &max);
check += compare_max ((double)cf->flag_LJ, (double)flag_LJ, " dumbbell LJ", verbose, tiny, &max);
check += compare_max (cf->e, e, " dumbbell LJ-e", verbose, tiny, &max);
check += compare_max (cf->r0, r0, " dumbbell LJ-r0", verbose, tiny, &max);
theta = asin (r / R);
check += compare_max (cf->theta, theta, " dumbbell theta", verbose, tiny, &max);
theta2 = asin (r / R2);
check += compare_max (cf->theta2, theta2, " dumbbell theta2", verbose, tiny, &max);
center1 = -(0.5 * L + R * cos (theta));
center2 = +(0.5 * L + R2* cos (theta2));
check += compare_max (cf->center1, center1, " dumbbell center1", verbose, tiny, &max);
check += compare_max (cf->center2, center2, " dumbbell center2", verbose, tiny, &max);
check += compare_max (cf->Lx, 0.0, " dumbbell Lx", verbose, tiny, &max);
check += compare_max (cf->Ly, 0.0, " dumbbell Ly", verbose, tiny, &max);
check += compare_max (cf->Lz, 0.0, " dumbbell Lz", verbose, tiny, &max);
CF_free (cf);
// type == 4 : hex2d
type = 4;
R = 5.0;
r = 1.3;
x = 0.0;
y = 0.0;
z = 0.0;
R2 = 0.0;
L = 5.5;
flag_LJ = 0;
e = 11.1;
r0 = 0.81;
cf = CF_init (type, R, r, x, y, z, R2, L, flag_LJ, e, r0);
CHECK_MALLOC (cf, "check_CF_init");
check += compare_max (cf->R, R, " hex2d R", verbose, tiny, &max);
check += compare_max (cf->r, r, " hex2d r", verbose, tiny, &max);
check += compare_max (cf->x, x, " hex2d x", verbose, tiny, &max);
check += compare_max (cf->y, y, " hex2d y", verbose, tiny, &max);
check += compare_max (cf->z, z, " hex2d z", verbose, tiny, &max);
check += compare_max (cf->R2, R2, " hex2d R2", verbose, tiny, &max);
check += compare_max (cf->L, L, " hex2d L", verbose, tiny, &max);
check += compare_max ((double)cf->flag_LJ, (double)flag_LJ, " hex2d LJ", verbose, tiny, &max);
check += compare_max (cf->e, e, " hex2d LJ-e", verbose, tiny, &max);
check += compare_max (cf->r0, r0, " hex2d LJ-r0", verbose, tiny, &max);
theta = asin (r / R);
check += compare_max (cf->theta, theta, " hex2d theta", verbose, tiny, &max);
check += compare_max (cf->theta2, 0.0, " hex2d theta2", verbose, tiny, &max);
check += compare_max (cf->center1, 0.0, " hex2d center1", verbose, tiny, &max);
check += compare_max (cf->center2, 0.0, " hex2d center2", verbose, tiny, &max);
Lx = 0.5 * L;
Ly = sqrt (3.0) * 0.5 * L;
check += compare_max (cf->Lx, Lx, " hex2d Lx", verbose, tiny, &max);
check += compare_max (cf->Ly, Ly, " hex2d Ly", verbose, tiny, &max);
check += compare_max (cf->Lz, 0.0, " hex2d Lz", verbose, tiny, &max);
CF_free (cf);
// type == 5 : porous
type = 5;
R = 5.0;
r = 0.0;
x = 0.0;
y = 0.0;
z = 0.0;
R2 = 0.0;
L = 10.0;
flag_LJ = 0;
e = 12.3;
r0 = 0.76;
cf = CF_init (type, R, r, x, y, z, R2, L, flag_LJ, e, r0);
CHECK_MALLOC (cf, "check_CF_init");
check += compare_max (cf->R, R, " porous R", verbose, tiny, &max);
check += compare_max (cf->r, r, " porous r", verbose, tiny, &max);
check += compare_max (cf->x, x, " porous x", verbose, tiny, &max);
check += compare_max (cf->y, y, " porous y", verbose, tiny, &max);
check += compare_max (cf->z, z, " porous z", verbose, tiny, &max);
check += compare_max (cf->R2, R2, " porous R2", verbose, tiny, &max);
check += compare_max (cf->L, L, " porous L", verbose, tiny, &max);
check += compare_max ((double)cf->flag_LJ, (double)flag_LJ, " porous LJ", verbose, tiny, &max);
check += compare_max (cf->e, e, " porous LJ-e", verbose, tiny, &max);
check += compare_max (cf->r0, r0, " porous LJ-r0", verbose, tiny, &max);
check += compare_max (cf->theta, 0.0, " porous theta", verbose, tiny, &max);
check += compare_max (cf->theta2, 0.0, " porous theta2", verbose, tiny, &max);
check += compare_max (cf->center1, 0.0, " porous center1", verbose, tiny, &max);
check += compare_max (cf->center2, 0.0, " porous center2", verbose, tiny, &max);
Lx = L;
Ly = L * sqrt (3.0);
Lz = L * sqrt (6.0) * 2.0 / 3.0;
check += compare_max (cf->Lx, Lx, " porous Lx", verbose, tiny, &max);
check += compare_max (cf->Ly, Ly, " porous Ly", verbose, tiny, &max);
check += compare_max (cf->Lz, Lz, " porous Lz", verbose, tiny, &max);
CF_free (cf);
if (verbose != 0)
{
fprintf (stdout, " max error = %e vs tiny = %e\n", max, tiny);
if (check == 0) fprintf (stdout, " => PASSED\n\n");
else fprintf (stdout, " => FAILED\n\n");
}
return (check);
}