Move material properties-related stuff to materials.[ch]
Former-commit-id: 0039b167488c5aca55ea1912e43ec3ab8b289c1e
This commit is contained in:
parent
b9c72cf333
commit
8158cef41c
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@ -12,7 +12,7 @@ include_directories(${DIRS})
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add_library (qpms translations.c tmatrices.c vecprint.c vswf.c wigner.c
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lattices2d.c gaunt.c error.c legendre.c symmetries.c vecprint.c
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bessel.c own_zgemm.c parsing.c scatsystem.c)
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bessel.c own_zgemm.c parsing.c scatsystem.c materials.c)
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use_c99()
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set(LIBS ${LIBS} ${GSL_LIBRARIES} ${GSLCBLAS_LIBRARIES})
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@ -0,0 +1,142 @@
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#define _POSIX_C_SOURCE 200809L // for getline()
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#include <stdio.h>
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#include <stddef.h>
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#include <unistd.h>
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#include <string.h>
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#include "materials.h"
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#include "qpms_error.h"
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#define SPEED_OF_LIGHT (2.99792458e8)
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qpms_permittivity_interpolator_t *qpms_permittivity_interpolator_create(
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const size_t incount, const double *wavelen_m, const double *n, const double *k,
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const gsl_interp_type *iptype)
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{
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if (incount <= 0) return NULL;
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qpms_permittivity_interpolator_t *ip;
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QPMS_CRASHING_MALLOC(ip, sizeof(qpms_permittivity_interpolator_t));
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ip->size = incount;
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QPMS_CRASHING_MALLOC(ip->wavelength_m, incount * sizeof(double));
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QPMS_CRASHING_MALLOC(ip->n, incount * sizeof(double));
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QPMS_CRASHING_MALLOC(ip->k, incount * sizeof(double));
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memcpy(ip->wavelength_m, wavelen_m, incount*sizeof(double));
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memcpy(ip->k, k, incount*sizeof(double));
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memcpy(ip->n, n, incount*sizeof(double));
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ip->interp_n = gsl_interp_alloc(iptype, incount);
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ip->interp_k = gsl_interp_alloc(iptype, incount);
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QPMS_ENSURE_SUCCESS(gsl_interp_init(ip->interp_n, ip->wavelength_m, ip->n, incount));
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QPMS_ENSURE_SUCCESS(gsl_interp_init(ip->interp_k, ip->wavelength_m, ip->k, incount));
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return ip;
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}
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void qpms_permittivity_interpolator_free(qpms_permittivity_interpolator_t *interp)
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{
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if(interp) {
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gsl_interp_free(interp->interp_n);
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gsl_interp_free(interp->interp_k);
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free(interp->n);
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free(interp->k);
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free(interp->wavelength_m);
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}
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free(interp);
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}
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qpms_errno_t qpms_read_refractiveindex_yml(
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FILE *f, ///< file handle
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size_t *const count, ///< Number of successfully loaded triples.
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double* *const lambdas_m, ///< Vacuum wavelengths in metres.
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double* *const n, ///< Read refraction indices.
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double* *const k ///< Read attenuation coeffs.
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)
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{
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QPMS_ENSURE(f && lambdas_m && n && k,"f, lambdas_m, n, k are mandatory arguments and must not be NULL.");
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int count_alloc = 128; // First chunk to allocate
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*count = 0;
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QPMS_CRASHING_MALLOC(*lambdas_m, count_alloc * sizeof(double));
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QPMS_CRASHING_MALLOC(*n, count_alloc * sizeof(double));
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QPMS_CRASHING_MALLOC(*k, count_alloc * sizeof(double));
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size_t linebufsz = 256;
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char *linebuf;
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QPMS_CRASHING_MALLOC(linebuf, linebufsz);
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ssize_t readchars;
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bool data_started = false;
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while((readchars = getline(&linebuf, &linebufsz, f)) != -1) {
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if (linebuf[0] == '#') continue;
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// We need to find the beginning of the tabulated data; everything before that is ignored.
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if (!data_started) {
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char *test = strstr(linebuf, "data: |");
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if(test) data_started = true;
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continue;
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}
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if (3 == sscanf(linebuf, "%lf %lf %lf", *lambdas_m + *count, *n + *count , *k + *count)) {
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(*lambdas_m)[*count] *= 1e-6; // The original data is in micrometres.
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++*count;
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if (*count > count_alloc) {
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count_alloc *= 2;
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QPMS_CRASHING_REALLOC(*lambdas_m, count_alloc * sizeof(double));
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QPMS_CRASHING_REALLOC(*n, count_alloc * sizeof(double));
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QPMS_CRASHING_REALLOC(*k, count_alloc * sizeof(double));
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}
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} else break;
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}
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QPMS_ENSURE(*count > 0, "Could not read any refractive index data; the format must be wrong!");
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free(linebuf);
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return QPMS_SUCCESS;
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}
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qpms_errno_t qpms_load_refractiveindex_yml(
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const char *path,
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size_t *const count, ///< Number of successfully loaded triples.
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double* *const lambdas_m, ///< Vacuum wavelengths in metres.
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double* *const n, ///< Read refraction indices.
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double* *const k ///< Read attenuation coeffs.
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)
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{
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FILE *f = fopen(path, "r");
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QPMS_ENSURE(f, "Could not open refractive index file %s", path);
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qpms_errno_t retval =
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qpms_read_refractiveindex_yml(f, count, lambdas_m, n, k);
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QPMS_ENSURE_SUCCESS(fclose(f));
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return retval;
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}
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qpms_permittivity_interpolator_t *qpms_permittivity_interpolator_from_yml(
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const char *path, ///< Path to the yml file.
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const gsl_interp_type *iptype ///< GSL interpolator type
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)
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{
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size_t count;
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double *lambdas_m, *n, *k;
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QPMS_ENSURE_SUCCESS(qpms_load_refractiveindex_yml(path, &count, &lambdas_m, &n, &k));
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qpms_permittivity_interpolator_t *ip = qpms_permittivity_interpolator_create(
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count, lambdas_m, n, k, iptype);
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free(lambdas_m);
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free(n);
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free(k);
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return ip;
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}
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complex double qpms_permittivity_interpolator_eps_at_omega(
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const qpms_permittivity_interpolator_t *ip, double omega_SI)
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{
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double lambda, n, k;
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lambda = 2*M_PI*SPEED_OF_LIGHT/omega_SI;
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n = gsl_interp_eval(ip->interp_n, ip->wavelength_m, ip->n, lambda, NULL);
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k = gsl_interp_eval(ip->interp_k, ip->wavelength_m, ip->k, lambda, NULL);
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complex double epsilon = n*n - k*k + 2*n*k*I;
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return epsilon;
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}
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double qpms_permittivity_interpolator_omega_max(
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const qpms_permittivity_interpolator_t *ip)
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{
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return 2*M_PI*SPEED_OF_LIGHT / ip->wavelength_m[0];
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}
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double qpms_permittivity_interpolator_omega_min(
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const qpms_permittivity_interpolator_t *ip)
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{
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return 2*M_PI*SPEED_OF_LIGHT / ip->wavelength_m[ip->size-1];
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}
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@ -0,0 +1,61 @@
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/* \file materials.h
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* \brief Optical properties of materials.
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*/
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#ifndef QPMS_MATERIALS_H
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#define QPMS_MATERIALS_H
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#include "qpms_types.h"
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#include <gsl/gsl_spline.h>
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/// Interpolator of tabulated optical properties.
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// TODO use gsl_interp instead of gsl_spline.
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typedef struct qpms_permittivity_interpolator_t {
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double *wavelength_m; ///< Wavelength array (in meters).
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double *n; ///< Refraction index array.
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double *k; ///< Attenuation coefficient array.
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gsl_interp *interp_n; ///< Refraction index interpolator object.
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gsl_interp *interp_k; ///< Attenuation coeff interpolator object.
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size_t size; ///< Size of n[], k[], and wavelength_m[].
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// I could add gsl_interp_accel, but that is not necessary.
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} qpms_permittivity_interpolator_t;
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/// Creates a permittivity interpolator from tabulated wavelengths, refraction indices and extinction coeffs.
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qpms_permittivity_interpolator_t *qpms_permittivity_interpolator_create(const size_t incount,
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const double *wavelength_m, ///< Tabulated vacuum wavelength in metres, in strictly increasing order.
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const double *n, ///< Tabulated refraction indices at omega.
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const double *k, ///< Tabulated extinction coefficients.
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const gsl_interp_type *iptype ///< GSL interpolator type
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);
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/// Creates a permittivity interpolator from an yml file downloaded from refractiveindex.info website.
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qpms_permittivity_interpolator_t *qpms_permittivity_interpolator_from_yml(
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const char *path, ///< Path to the yml file.
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const gsl_interp_type *iptype ///< GSL interpolator type
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);
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/// Evaluates interpolated material permittivity at a given angular frequency.
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complex double qpms_permittivity_interpolator_eps_at_omega(
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const qpms_permittivity_interpolator_t *interp, double omega_SI);
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/// Returns the minimum angular frequency supported by the interpolator.
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double qpms_permittivity_interpolator_omega_min(
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const qpms_permittivity_interpolator_t *ip);
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/// Returns the minimum angular frequency supported by the interpolator.
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double qpms_permittivity_interpolator_omega_max(
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const qpms_permittivity_interpolator_t *ip);
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/// Destroy a permittivity interpolator.
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void qpms_permittivity_interpolator_free(qpms_permittivity_interpolator_t *interp);
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/// Relative permittivity from the Drude model.
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static inline complex double qpms_drude_epsilon(
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complex double eps_inf, ///< Relative permittivity "at infinity".
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complex double omega_p, ///< Plasma frequency \f$ \omega_p \f$ of the material.
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complex double gamma_p, ///< Decay constant \f$ \gamma_p \f$ of the material.
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complex double omega ///< Frequency \f$ \omega \f$ at which the permittivity is evaluated.
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) {
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return eps_inf - omega_p*omega_p/(omega*(omega+I*gamma_p));
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}
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#endif //QPMS_MATERIALS_H
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@ -366,6 +366,8 @@ cdef extern from "tmatrices.h":
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cdouble epsilon_fg, cdouble epsilon_bg)
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qpms_tmatrix_t *qpms_tmatrix_spherical_mu0(const qpms_vswf_set_spec_t *bspec, double a,
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double omega, cdouble epsilon_fg, cdouble epsilon_bg)
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cdef extern from "materials.h":
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qpms_permittivity_interpolator_t *qpms_permittivity_interpolator_create(const size_t incount,
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cdouble *wavelength_m, cdouble *n, cdouble *k, const gsl_interp_type *iptype)
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qpms_permittivity_interpolator_t *qpms_permittivity_interpolator_from_yml(const char *path,
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@ -375,6 +377,7 @@ cdef extern from "tmatrices.h":
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double qpms_permittivity_interpolator_omega_min(const qpms_permittivity_interpolator_t *interp)
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void qpms_permittivity_interpolator_free(qpms_permittivity_interpolator_t *interp)
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cdef extern from "pointgroups.h":
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bint qpms_pg_is_finite_axial(qpms_pointgroup_class cls)
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double qpms_pg_quat_cmp_atol
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@ -399,6 +399,12 @@ typedef struct qpms_abstract_tmatrix_t {
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} qpms_abstract_tmatrix_t;
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/// A type holding electric permittivity and magnetic permeability of a material.
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typedef struct qpms_epsmu_t {
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complex double eps; ///< Relative permittivity.
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complex double mu; ///< Relative permeability.
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} qpms_epsmu_t;
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#define lmcheck(l,m) assert((l) >= 1 && abs(m) <= (l))
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#endif // QPMS_TYPES
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133
qpms/tmatrices.c
133
qpms/tmatrices.c
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@ -8,7 +8,6 @@
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#include "vswf.h"
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#include "groups.h"
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#include "symmetries.h"
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#include <gsl/gsl_spline.h>
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#include <assert.h>
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#include <unistd.h>
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#include "vectors.h"
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@ -557,138 +556,6 @@ qpms_errno_t qpms_tmatrix_spherical_fill(qpms_tmatrix_t *t, ///< T-matrix whose
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return QPMS_SUCCESS;
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}
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qpms_permittivity_interpolator_t *qpms_permittivity_interpolator_create(
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const size_t incount, const double *wavelen_m, const double *n, const double *k,
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const gsl_interp_type *iptype)
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{
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if (incount <= 0) return NULL;
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qpms_permittivity_interpolator_t *ip;
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QPMS_CRASHING_MALLOC(ip, sizeof(qpms_permittivity_interpolator_t));
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ip->size = incount;
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QPMS_CRASHING_MALLOC(ip->wavelength_m, incount * sizeof(double));
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QPMS_CRASHING_MALLOC(ip->n, incount * sizeof(double));
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QPMS_CRASHING_MALLOC(ip->k, incount * sizeof(double));
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memcpy(ip->wavelength_m, wavelen_m, incount*sizeof(double));
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memcpy(ip->k, k, incount*sizeof(double));
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memcpy(ip->n, n, incount*sizeof(double));
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ip->interp_n = gsl_interp_alloc(iptype, incount);
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ip->interp_k = gsl_interp_alloc(iptype, incount);
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QPMS_ENSURE_SUCCESS(gsl_interp_init(ip->interp_n, ip->wavelength_m, ip->n, incount));
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QPMS_ENSURE_SUCCESS(gsl_interp_init(ip->interp_k, ip->wavelength_m, ip->k, incount));
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return ip;
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}
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void qpms_permittivity_interpolator_free(qpms_permittivity_interpolator_t *interp)
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{
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if(interp) {
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gsl_interp_free(interp->interp_n);
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gsl_interp_free(interp->interp_k);
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free(interp->n);
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free(interp->k);
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free(interp->wavelength_m);
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}
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free(interp);
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}
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qpms_errno_t qpms_read_refractiveindex_yml(
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FILE *f, ///< file handle
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size_t *const count, ///< Number of successfully loaded triples.
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double* *const lambdas_m, ///< Vacuum wavelengths in metres.
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double* *const n, ///< Read refraction indices.
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double* *const k ///< Read attenuation coeffs.
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)
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{
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QPMS_ENSURE(f && lambdas_m && n && k,"f, lambdas_m, n, k are mandatory arguments and must not be NULL.");
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int count_alloc = 128; // First chunk to allocate
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*count = 0;
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QPMS_CRASHING_MALLOC(*lambdas_m, count_alloc * sizeof(double));
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QPMS_CRASHING_MALLOC(*n, count_alloc * sizeof(double));
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QPMS_CRASHING_MALLOC(*k, count_alloc * sizeof(double));
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size_t linebufsz = 256;
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char *linebuf;
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QPMS_CRASHING_MALLOC(linebuf, linebufsz);
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ssize_t readchars;
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bool data_started = false;
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while((readchars = getline(&linebuf, &linebufsz, f)) != -1) {
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if (linebuf[0] == '#') continue;
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// We need to find the beginning of the tabulated data; everything before that is ignored.
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if (!data_started) {
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char *test = strstr(linebuf, "data: |");
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if(test) data_started = true;
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continue;
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}
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if (3 == sscanf(linebuf, "%lf %lf %lf", *lambdas_m + *count, *n + *count , *k + *count)) {
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(*lambdas_m)[*count] *= 1e-6; // The original data is in micrometres.
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++*count;
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if (*count > count_alloc) {
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count_alloc *= 2;
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QPMS_CRASHING_REALLOC(*lambdas_m, count_alloc * sizeof(double));
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QPMS_CRASHING_REALLOC(*n, count_alloc * sizeof(double));
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QPMS_CRASHING_REALLOC(*k, count_alloc * sizeof(double));
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}
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} else break;
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}
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QPMS_ENSURE(*count > 0, "Could not read any refractive index data; the format must be wrong!");
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free(linebuf);
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return QPMS_SUCCESS;
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}
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qpms_errno_t qpms_load_refractiveindex_yml(
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const char *path,
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size_t *const count, ///< Number of successfully loaded triples.
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double* *const lambdas_m, ///< Vacuum wavelengths in metres.
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double* *const n, ///< Read refraction indices.
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double* *const k ///< Read attenuation coeffs.
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)
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{
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FILE *f = fopen(path, "r");
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QPMS_ENSURE(f, "Could not open refractive index file %s", path);
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qpms_errno_t retval =
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qpms_read_refractiveindex_yml(f, count, lambdas_m, n, k);
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QPMS_ENSURE_SUCCESS(fclose(f));
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return retval;
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}
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qpms_permittivity_interpolator_t *qpms_permittivity_interpolator_from_yml(
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const char *path, ///< Path to the yml file.
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const gsl_interp_type *iptype ///< GSL interpolator type
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)
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{
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size_t count;
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double *lambdas_m, *n, *k;
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QPMS_ENSURE_SUCCESS(qpms_load_refractiveindex_yml(path, &count, &lambdas_m, &n, &k));
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qpms_permittivity_interpolator_t *ip = qpms_permittivity_interpolator_create(
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count, lambdas_m, n, k, iptype);
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free(lambdas_m);
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free(n);
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free(k);
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return ip;
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}
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complex double qpms_permittivity_interpolator_eps_at_omega(
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const qpms_permittivity_interpolator_t *ip, double omega_SI)
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{
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double lambda, n, k;
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lambda = 2*M_PI*SPEED_OF_LIGHT/omega_SI;
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n = gsl_interp_eval(ip->interp_n, ip->wavelength_m, ip->n, lambda, NULL);
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k = gsl_interp_eval(ip->interp_k, ip->wavelength_m, ip->k, lambda, NULL);
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complex double epsilon = n*n - k*k + 2*n*k*I;
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return epsilon;
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}
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double qpms_permittivity_interpolator_omega_max(
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||||
const qpms_permittivity_interpolator_t *ip)
|
||||
{
|
||||
return 2*M_PI*SPEED_OF_LIGHT / ip->wavelength_m[0];
|
||||
}
|
||||
|
||||
double qpms_permittivity_interpolator_omega_min(
|
||||
const qpms_permittivity_interpolator_t *ip)
|
||||
{
|
||||
return 2*M_PI*SPEED_OF_LIGHT / ip->wavelength_m[ip->size-1];
|
||||
}
|
||||
|
||||
/// Convenience function to calculate T-matrix of a non-magnetic spherical \
|
||||
particle using the permittivity values, replacing existing T-matrix data.
|
||||
qpms_errno_t qpms_tmatrix_spherical_mu0_fill(
|
||||
|
|
|
@ -3,8 +3,9 @@
|
|||
*/
|
||||
#ifndef TMATRICES_H
|
||||
#define TMATRICES_H
|
||||
#include "qpms_types.h"
|
||||
#include <gsl/gsl_spline.h>
|
||||
// #include "qpms_types.h" // included via materials.h
|
||||
// #include <gsl/gsl_spline.h> // included via materials.h
|
||||
#include "materials.h"
|
||||
#include <stdio.h>
|
||||
|
||||
struct qpms_finite_group_t;
|
||||
|
@ -276,48 +277,6 @@ qpms_tmatrix_interpolator_t *qpms_tmatrix_interpolator_create(size_t n, ///< Num
|
|||
//, bool copy_bspec ///< if true, copies its own copy of basis spec from the first T-matrix.
|
||||
/*, ...? */);
|
||||
|
||||
|
||||
/// Interpolator of tabulated optical properties.
|
||||
// TODO use gsl_interp instead of gsl_spline.
|
||||
typedef struct qpms_permittivity_interpolator_t {
|
||||
double *wavelength_m; ///< Wavelength array (in meters).
|
||||
double *n; ///< Refraction index array.
|
||||
double *k; ///< Attenuation coefficient array.
|
||||
gsl_interp *interp_n; ///< Refraction index interpolator object.
|
||||
gsl_interp *interp_k; ///< Attenuation coeff interpolator object.
|
||||
size_t size; ///< Size of n[], k[], and wavelength_m[].
|
||||
// I could add gsl_interp_accel, but that is not necessary.
|
||||
} qpms_permittivity_interpolator_t;
|
||||
|
||||
/// Creates a permittivity interpolator from tabulated wavelengths, refraction indices and extinction coeffs.
|
||||
qpms_permittivity_interpolator_t *qpms_permittivity_interpolator_create(const size_t incount,
|
||||
const double *wavelength_m, ///< Tabulated vacuum wavelength in metres, in strictly increasing order.
|
||||
const double *n, ///< Tabulated refraction indices at omega.
|
||||
const double *k, ///< Tabulated extinction coefficients.
|
||||
const gsl_interp_type *iptype ///< GSL interpolator type
|
||||
);
|
||||
|
||||
/// Creates a permittivity interpolator from an yml file downloaded from refractiveindex.info website.
|
||||
qpms_permittivity_interpolator_t *qpms_permittivity_interpolator_from_yml(
|
||||
const char *path, ///< Path to the yml file.
|
||||
const gsl_interp_type *iptype ///< GSL interpolator type
|
||||
);
|
||||
|
||||
/// Evaluates interpolated material permittivity at a given angular frequency.
|
||||
complex double qpms_permittivity_interpolator_eps_at_omega(
|
||||
const qpms_permittivity_interpolator_t *interp, double omega_SI);
|
||||
|
||||
/// Returns the minimum angular frequency supported by the interpolator.
|
||||
double qpms_permittivity_interpolator_omega_min(
|
||||
const qpms_permittivity_interpolator_t *ip);
|
||||
|
||||
/// Returns the minimum angular frequency supported by the interpolator.
|
||||
double qpms_permittivity_interpolator_omega_max(
|
||||
const qpms_permittivity_interpolator_t *ip);
|
||||
|
||||
/// Destroy a permittivity interpolator.
|
||||
void qpms_permittivity_interpolator_free(qpms_permittivity_interpolator_t *interp);
|
||||
|
||||
/// Calculates the reflection Mie-Lorentz coefficients for a spherical particle.
|
||||
/**
|
||||
* This function is based on the previous python implementation mie_coefficients() from qpms_p.py,
|
||||
|
@ -366,16 +325,6 @@ static inline qpms_tmatrix_t *qpms_tmatrix_spherical(
|
|||
return t;
|
||||
}
|
||||
|
||||
/// Relative permittivity from the Drude model.
|
||||
static inline complex double qpms_drude_epsilon(
|
||||
complex double eps_inf, ///< Relative permittivity "at infinity".
|
||||
complex double omega_p, ///< Plasma frequency \f$ \omega_p \f$ of the material.
|
||||
complex double gamma_p, ///< Decay constant \f$ \gamma_p \f$ of the material.
|
||||
complex double omega ///< Frequency \f$ \omega \f$ at which the permittivity is evaluated.
|
||||
) {
|
||||
return eps_inf - omega_p*omega_p/(omega*(omega+I*gamma_p));
|
||||
}
|
||||
|
||||
/// Convenience function to calculate T-matrix of a non-magnetic spherical \
|
||||
particle using the permittivity values, replacing existing T-matrix data.
|
||||
qpms_errno_t qpms_tmatrix_spherical_mu0_fill(
|
||||
|
@ -399,8 +348,6 @@ static inline qpms_tmatrix_t *qpms_tmatrix_spherical_mu0(
|
|||
};
|
||||
|
||||
|
||||
|
||||
|
||||
#if 0
|
||||
// Abstract types that describe T-matrix/particle/scatsystem symmetries
|
||||
// To be implemented later. See also the thoughts in the beginning of groups.h.
|
||||
|
|
1
setup.py
1
setup.py
|
@ -72,6 +72,7 @@ qpms_c = Extension('qpms_c',
|
|||
'qpms/vswf.c', # FIXME many things from vswf.c are not required by this module, but they have many dependencies (following in this list); maybe I want to move all the "basespec stuff"
|
||||
'qpms/legendre.c',
|
||||
'qpms/tmatrices.c',
|
||||
'qpms/materials.c',
|
||||
'qpms/error.c',
|
||||
'qpms/bessel.c',
|
||||
'qpms/own_zgemm.c',
|
||||
|
|
Loading…
Reference in New Issue