/* 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
}
static
void*
func_op(const char *fname, int argc, void **argv)
{
SCM scmFn, scmArgs, scmTmp;
int i;
var_store *vs;
gchar *str;
gnc_numeric n, *result;
GString *realFnName;
realFnName = g_string_sized_new( strlen(fname) + 5 );
g_string_printf( realFnName, "gnc:%s", fname );
scmFn = scm_internal_catch(SCM_BOOL_T,
(scm_t_catch_body)scm_c_eval_string, realFnName->str,
scm_handle_by_message_noexit, NULL);
g_string_free( realFnName, TRUE );
if (!scm_is_procedure(scmFn))
{
/* FIXME: handle errors correctly. */
printf( "gnc:\"%s\" is not a scm procedure\n", fname );
return NULL;
}
scmArgs = scm_listify( SCM_UNDEFINED );
for ( i = 0; i < argc; i++ )
{
/* cons together back-to-front. */
vs = (var_store*)argv[argc - i - 1];
switch ( vs->type )
{
case VST_NUMERIC:
n = *(gnc_numeric*)(vs->value);
scmTmp = scm_make_real( gnc_numeric_to_double( n ) );
break;
case VST_STRING:
str = (char*)(vs->value);
scmTmp = scm_mem2string( str, strlen(str) );
break;
default:
/* FIXME: error */
printf( "argument %d not a numeric or string [type = %d]\n",
i, vs->type );
return NULL;
break; /* notreached */
}
scmArgs = scm_cons( scmTmp, scmArgs );
}
//scmTmp = scm_apply(scmFn, scmArgs , SCM_EOL);
scmTmp = gfec_apply(scmFn, scmArgs, _exception_handler);
if (_function_evaluation_error_msg != NULL)
{
PERR("function eval error: [%s]\n", _function_evaluation_error_msg);
_function_evaluation_error_msg = NULL;
return NULL;
}
result = g_new0( gnc_numeric, 1 );
*result = double_to_gnc_numeric( scm_num2dbl(scmTmp, G_STRFUNC),
GNC_DENOM_AUTO,
GNC_HOW_DENOM_SIGFIGS(6) | GNC_HOW_RND_ROUND );
/* FIXME: cleanup scmArgs = scm_list, cons'ed cells? */
return (void*)result;
}