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T-matrix reading function fix wrong nesting & other fixes. 

Former-commit-id: e0a81510ec618fcc554f5ca9eee0b0a006970414
This commit is contained in:
Marek Nečada 2019-03-06 21:05:52 +00:00
parent 48758c42d6
commit 04923d0b45
5 changed files with 29 additions and 21 deletions
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7
qpms/qpms_c.pyx
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@ -1085,10 +1085,13 @@ cdef class TMatrixInterpolator:
&(self.tmatrices_array), &(self.tmdata)): &(self.tmatrices_array), &(self.tmdata)):
raise IOError("Could not read T-matrix from %s" % filename) raise IOError("Could not read T-matrix from %s" % filename)
self.interp = qpms_tmatrix_interpolator_create(self.nfreqs, self.interp = qpms_tmatrix_interpolator_create(self.nfreqs,
self.freqs, self.tmatrices_array, &gsl_interp_cspline) self.freqs, self.tmatrices_array, gsl_interp_cspline)
if not self.interp: raise Exception("Unexpected NULL at interpolator creation.") if not self.interp: raise Exception("Unexpected NULL at interpolator creation.")
def __call__(self, freq): def __call__(self, double freq):
'''Returns a TMatrix instance, corresponding to a given frequency.''' '''Returns a TMatrix instance, corresponding to a given frequency.'''
if freq < self.freqs[0] or freq > self.freqs[self.nfreqs-1]:# FIXME here I assume that the input is already sorted
raise ValueError("input frequency %g is outside the interpolator domain (%g, %g)"
% (freq, self.freqs[0], self.freqs[self.nfreqs-1]))
# This is a bit stupid, I should rethink the CTMatrix constuctors # This is a bit stupid, I should rethink the CTMatrix constuctors
cdef qpms_tmatrix_t *t = qpms_tmatrix_interpolator_eval(self.interp, freq) cdef qpms_tmatrix_t *t = qpms_tmatrix_interpolator_eval(self.interp, freq)
cdef CTMatrix res = CTMatrix(self.spec, <cdouble[:len(self.spec),:len(self.spec)]>(t[0].m)) cdef CTMatrix res = CTMatrix(self.spec, <cdouble[:len(self.spec),:len(self.spec)]>(t[0].m))

4
qpms/qpms_cdefs.pxd
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@ -217,8 +217,8 @@ cdef extern from "translations.h":
cdef extern from "gsl/gsl_interp.h": cdef extern from "gsl/gsl_interp.h":
struct gsl_interp_type: struct gsl_interp_type:
pass pass
gsl_interp_type gsl_interp_linear const gsl_interp_type *gsl_interp_linear
gsl_interp_type gsl_interp_cspline const gsl_interp_type *gsl_interp_cspline
# ^^^ These are probably the only relevant ones. # ^^^ These are probably the only relevant ones.
cdef extern from "scatsystem.h": cdef extern from "scatsystem.h":

4
qpms/scatsystem.h
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@ -166,7 +166,7 @@ qpms_errno_t qpms_load_scuff_tmatrix(
const char *path, ///< Path to the TMatrix file const char *path, ///< Path to the TMatrix file
const qpms_vswf_set_spec_t *bspec, ///< VSWF set spec const qpms_vswf_set_spec_t *bspec, ///< VSWF set spec
size_t *n, ///< Number of successfully loaded t-matrices size_t *n, ///< Number of successfully loaded t-matrices
double **freqs, ///< Frequencies / (eV / ħ). double **freqs, ///< Frequencies in SI units..
double **freqs_su, ///< Frequencies in SCUFF units (optional). double **freqs_su, ///< Frequencies in SCUFF units (optional).
/// The resulting T-matrices (optional). /// The resulting T-matrices (optional).
qpms_tmatrix_t **tmatrices_array, qpms_tmatrix_t **tmatrices_array,
@ -180,7 +180,7 @@ qpms_errno_t qpms_read_scuff_tmatrix(
FILE *f, ///< An open stream with the T-matrix data. FILE *f, ///< An open stream with the T-matrix data.
const qpms_vswf_set_spec_t *bspec, ///< VSWF set spec const qpms_vswf_set_spec_t *bspec, ///< VSWF set spec
size_t *n, ///< Number of successfully loaded t-matrices size_t *n, ///< Number of successfully loaded t-matrices
double **freqs, ///< Frequencies / (eV / ħ). double **freqs, ///< Frequencies in SI units.
double **freqs_su, ///< Frequencies in SCUFF units (optional). double **freqs_su, ///< Frequencies in SCUFF units (optional).
/// The resulting T-matrices (optional). /// The resulting T-matrices (optional).
qpms_tmatrix_t **tmatrices_array, qpms_tmatrix_t **tmatrices_array,

13
qpms/tmatrix_io.c
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@ -16,6 +16,10 @@ double qpms_SU2eV(double e_SU) {
return e_SU * SCUFF_OMEGAUNIT / (ELECTRONVOLT / HBAR); return e_SU * SCUFF_OMEGAUNIT / (ELECTRONVOLT / HBAR);
} }
double qpms_SU2SI(double e_SU) {
return e_SU * SCUFF_OMEGAUNIT;
}
/// TODO doc and more checks /// TODO doc and more checks
qpms_errno_t qpms_read_scuff_tmatrix( qpms_errno_t qpms_read_scuff_tmatrix(
FILE *f, ///< file handle FILE *f, ///< file handle
@ -29,9 +33,9 @@ qpms_errno_t qpms_read_scuff_tmatrix(
if (!(freqs && n && tmdata)) if (!(freqs && n && tmdata))
qpms_pr_error_at_flf(__FILE__, __LINE__, __func__, qpms_pr_error_at_flf(__FILE__, __LINE__, __func__,
"freqs, n, and tmdata are mandatory arguments and must not be NULL."); "freqs, n, and tmdata are mandatory arguments and must not be NULL.");
if (bs->norm != QPMS_NORMALISATION_POWER_CS) // CHECKME CORRECT? if (bs->norm != QPMS_NORMALISATION_POWER) // CHECKME CORRECT?
qpms_pr_error_at_flf(__FILE__, __LINE__, __func__, qpms_pr_error_at_flf(__FILE__, __LINE__, __func__,
"Not implemented; only QPMS_NORMALISATION_POWER_CS (CHECKME)" "Not implemented; only QPMS_NORMALISATION_POWER (CHECKME)"
" norm supported right now."); " norm supported right now.");
int n_alloc = 128; // First chunk to allocate int n_alloc = 128; // First chunk to allocate
*n = 0; *n = 0;
@ -64,14 +68,13 @@ qpms_errno_t qpms_read_scuff_tmatrix(
if (!*freqs || (!freqs_su != !*freqs_su) || !*tmdata) if (!*freqs || (!freqs_su != !*freqs_su) || !*tmdata)
qpms_pr_error_at_flf(__FILE__, __LINE__, __func__, qpms_pr_error_at_flf(__FILE__, __LINE__, __func__,
"realloc() failed."); "realloc() failed.");
}
if (freqs_su) (*freqs_su)[*n-1] = currentfreq_su; if (freqs_su) (*freqs_su)[*n-1] = currentfreq_su;
(*freqs)[*n-1] = qpms_SU2eV(currentfreq_su); (*freqs)[*n-1] = qpms_SU2SI(currentfreq_su);
for(size_t i = 0; i < bs->n * bs->n; ++i) for(size_t i = 0; i < bs->n * bs->n; ++i)
(*tmdata)[(*n-1)*bs->n*bs->n + i] = NAN + I*NAN; (*tmdata)[(*n-1)*bs->n*bs->n + i] = NAN + I*NAN;
} }
}
qpms_vswf_type_t TAlpha, TBeta; qpms_vswf_type_t TAlpha, TBeta;
switch(PAlpha) { switch(PAlpha) {
case 0: TAlpha = QPMS_VSWF_MAGNETIC; break; case 0: TAlpha = QPMS_VSWF_MAGNETIC; break;

4
setup.py
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@ -26,7 +26,9 @@ qpms_c = Extension('qpms_c',
'qpms/wigner.c', 'qpms/wigner.c',
'qpms/scatsystem.c', 'qpms/scatsystem.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/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/legendre.c',
'qpms/tmatrix_io.c',
'qpms/error.c'],
extra_compile_args=['-std=c99','-ggdb', '-O0', extra_compile_args=['-std=c99','-ggdb', '-O0',
'-DQPMS_COMPILE_PYTHON_EXTENSIONS', # this is required '-DQPMS_COMPILE_PYTHON_EXTENSIONS', # this is required
#'-DQPMS_USE_OMP', #'-DQPMS_USE_OMP',