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scanbergscanberg
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vlx fixes
1 parent 45c388c commit ee04f6a

1 file changed

Lines changed: 74 additions & 75 deletions

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‎src/md_vlx.c‎

Lines changed: 74 additions & 75 deletions
Original file line numberDiff line numberDiff line change
@@ -2040,101 +2040,100 @@ static bool h5_read_rsp_data(md_vlx_t* vlx, hid_t handle) {
20402040
}
20412041
}
20422042
}
2043+
}
20432044

2044-
if (vlx->rsp.number_of_frequencies > 0) {
2045-
// Dipoles
2046-
size_t num_dipole_points = vlx->rsp.number_of_frequencies * 3;
2047-
if (h5_check_dataset_exists(handle, "electric_transition_dipoles")) {
2048-
md_array_resize(vlx->rsp.electric_transition_dipoles, vlx->rsp.number_of_frequencies, vlx->arena);
2049-
MEMSET(vlx->rsp.electric_transition_dipoles, 0, md_array_bytes(vlx->rsp.electric_transition_dipoles));
2050-
if (!h5_read_dataset_data(vlx->rsp.electric_transition_dipoles, num_dipole_points, handle, H5T_NATIVE_DOUBLE, "electric_transition_dipoles")) {
2051-
md_array_free(vlx->rsp.electric_transition_dipoles, vlx->arena);
2052-
vlx->rsp.electric_transition_dipoles = NULL;
2053-
}
2045+
if (vlx->rsp.number_of_frequencies > 0) {
2046+
// Dipoles
2047+
size_t num_dipole_points = vlx->rsp.number_of_frequencies * 3;
2048+
if (h5_check_dataset_exists(handle, "electric_transition_dipoles")) {
2049+
md_array_resize(vlx->rsp.electric_transition_dipoles, vlx->rsp.number_of_frequencies, vlx->arena);
2050+
MEMSET(vlx->rsp.electric_transition_dipoles, 0, md_array_bytes(vlx->rsp.electric_transition_dipoles));
2051+
if (!h5_read_dataset_data(vlx->rsp.electric_transition_dipoles, num_dipole_points, handle, H5T_NATIVE_DOUBLE, "electric_transition_dipoles")) {
2052+
md_array_free(vlx->rsp.electric_transition_dipoles, vlx->arena);
2053+
vlx->rsp.electric_transition_dipoles = NULL;
20542054
}
2055+
}
20552056

2056-
if (h5_check_dataset_exists(handle, "magnetic_transition_dipoles")) {
2057-
md_array_resize(vlx->rsp.magnetic_transition_dipoles, vlx->rsp.number_of_frequencies, vlx->arena);
2058-
MEMSET(vlx->rsp.magnetic_transition_dipoles, 0, md_array_bytes(vlx->rsp.magnetic_transition_dipoles));
2059-
if (!h5_read_dataset_data(vlx->rsp.magnetic_transition_dipoles, num_dipole_points, handle, H5T_NATIVE_DOUBLE, "magnetic_transition_dipoles")) {
2060-
md_array_free(vlx->rsp.magnetic_transition_dipoles, vlx->arena);
2061-
vlx->rsp.magnetic_transition_dipoles = NULL;
2062-
}
2057+
if (h5_check_dataset_exists(handle, "magnetic_transition_dipoles")) {
2058+
md_array_resize(vlx->rsp.magnetic_transition_dipoles, vlx->rsp.number_of_frequencies, vlx->arena);
2059+
MEMSET(vlx->rsp.magnetic_transition_dipoles, 0, md_array_bytes(vlx->rsp.magnetic_transition_dipoles));
2060+
if (!h5_read_dataset_data(vlx->rsp.magnetic_transition_dipoles, num_dipole_points, handle, H5T_NATIVE_DOUBLE, "magnetic_transition_dipoles")) {
2061+
md_array_free(vlx->rsp.magnetic_transition_dipoles, vlx->arena);
2062+
vlx->rsp.magnetic_transition_dipoles = NULL;
20632063
}
2064+
}
20642065

2065-
if (h5_check_dataset_exists(handle, "velocity_transition_dipoles")) {
2066-
md_array_resize(vlx->rsp.velocity_transition_dipoles, vlx->rsp.number_of_frequencies, vlx->arena);
2067-
MEMSET(vlx->rsp.velocity_transition_dipoles, 0, md_array_bytes(vlx->rsp.velocity_transition_dipoles));
2068-
if (!h5_read_dataset_data(vlx->rsp.velocity_transition_dipoles, num_dipole_points, handle, H5T_NATIVE_DOUBLE, "velocity_transition_dipoles")) {
2069-
md_array_free(vlx->rsp.velocity_transition_dipoles, vlx->arena);
2070-
vlx->rsp.velocity_transition_dipoles = NULL;
2071-
}
2066+
if (h5_check_dataset_exists(handle, "velocity_transition_dipoles")) {
2067+
md_array_resize(vlx->rsp.velocity_transition_dipoles, vlx->rsp.number_of_frequencies, vlx->arena);
2068+
MEMSET(vlx->rsp.velocity_transition_dipoles, 0, md_array_bytes(vlx->rsp.velocity_transition_dipoles));
2069+
if (!h5_read_dataset_data(vlx->rsp.velocity_transition_dipoles, num_dipole_points, handle, H5T_NATIVE_DOUBLE, "velocity_transition_dipoles")) {
2070+
md_array_free(vlx->rsp.velocity_transition_dipoles, vlx->arena);
2071+
vlx->rsp.velocity_transition_dipoles = NULL;
20722072
}
2073+
}
20732074

2074-
if (h5_check_dataset_exists(handle, "tpa_strengths/circular")) {
2075-
md_array_resize(vlx->rsp.tpa_strengths_circular, vlx->rsp.number_of_frequencies, vlx->arena);
2076-
MEMSET(vlx->rsp.tpa_strengths_circular, 0, md_array_bytes(vlx->rsp.tpa_strengths_circular));
2077-
if (!h5_read_dataset_data(vlx->rsp.tpa_strengths_circular, vlx->rsp.number_of_frequencies, handle, H5T_NATIVE_DOUBLE, "tpa_strengths/circular")) {
2078-
md_array_free(vlx->rsp.tpa_strengths_circular, vlx->arena);
2079-
vlx->rsp.tpa_strengths_circular = NULL;
2080-
}
2081-
}
2075+
if (h5_check_dataset_exists(handle, "tpa_strengths/circular")) {
2076+
md_array_resize(vlx->rsp.tpa_strengths_circular, vlx->rsp.number_of_frequencies, vlx->arena);
2077+
MEMSET(vlx->rsp.tpa_strengths_circular, 0, md_array_bytes(vlx->rsp.tpa_strengths_circular));
2078+
if (!h5_read_dataset_data(vlx->rsp.tpa_strengths_circular, vlx->rsp.number_of_frequencies, handle, H5T_NATIVE_DOUBLE, "tpa_strengths/circular")) {
2079+
md_array_free(vlx->rsp.tpa_strengths_circular, vlx->arena);
2080+
vlx->rsp.tpa_strengths_circular = NULL;
2081+
}
2082+
}
20822083

2083-
if (h5_check_dataset_exists(handle, "tpa_strengths/linear")) {
2084-
md_array_resize(vlx->rsp.tpa_strengths_linear, vlx->rsp.number_of_frequencies, vlx->arena);
2085-
MEMSET(vlx->rsp.tpa_strengths_linear, 0, md_array_bytes(vlx->rsp.tpa_strengths_linear));
2086-
if (!h5_read_dataset_data(vlx->rsp.tpa_strengths_linear, vlx->rsp.number_of_frequencies, handle, H5T_NATIVE_DOUBLE, "tpa_strengths/linear")) {
2087-
md_array_free(vlx->rsp.tpa_strengths_linear, vlx->arena);
2088-
vlx->rsp.tpa_strengths_linear = NULL;
2089-
}
2084+
if (h5_check_dataset_exists(handle, "tpa_strengths/linear")) {
2085+
md_array_resize(vlx->rsp.tpa_strengths_linear, vlx->rsp.number_of_frequencies, vlx->arena);
2086+
MEMSET(vlx->rsp.tpa_strengths_linear, 0, md_array_bytes(vlx->rsp.tpa_strengths_linear));
2087+
if (!h5_read_dataset_data(vlx->rsp.tpa_strengths_linear, vlx->rsp.number_of_frequencies, handle, H5T_NATIVE_DOUBLE, "tpa_strengths/linear")) {
2088+
md_array_free(vlx->rsp.tpa_strengths_linear, vlx->arena);
2089+
vlx->rsp.tpa_strengths_linear = NULL;
20902090
}
2091+
}
20912092

2092-
if (h5_check_dataset_exists(handle, "sigma")) {
2093-
md_array_resize(vlx->rsp.sigmas, vlx->rsp.number_of_frequencies, vlx->arena);
2094-
MEMSET(vlx->rsp.sigmas, 0, md_array_bytes(vlx->rsp.sigmas));
2095-
if (!h5_read_dataset_data(vlx->rsp.sigmas, md_array_size(vlx->rsp.sigmas), handle, H5T_NATIVE_DOUBLE, "sigma")) {
2096-
md_array_free(vlx->rsp.sigmas, vlx->arena);
2097-
vlx->rsp.sigmas = NULL;
2098-
}
2093+
if (h5_check_dataset_exists(handle, "sigma")) {
2094+
md_array_resize(vlx->rsp.sigmas, vlx->rsp.number_of_frequencies, vlx->arena);
2095+
MEMSET(vlx->rsp.sigmas, 0, md_array_bytes(vlx->rsp.sigmas));
2096+
if (!h5_read_dataset_data(vlx->rsp.sigmas, md_array_size(vlx->rsp.sigmas), handle, H5T_NATIVE_DOUBLE, "sigma")) {
2097+
md_array_free(vlx->rsp.sigmas, vlx->arena);
2098+
vlx->rsp.sigmas = NULL;
20992099
}
2100+
}
21002101

2101-
if (h5_check_dataset_exists(handle, "optical-rotation")) {
2102-
md_array_resize(vlx->rsp.optical_rotations, vlx->rsp.number_of_frequencies, vlx->arena);
2103-
MEMSET(vlx->rsp.optical_rotations, 0, md_array_bytes(vlx->rsp.optical_rotations));
2104-
if (!h5_read_dataset_data(vlx->rsp.optical_rotations, md_array_size(vlx->rsp.optical_rotations), handle, H5T_NATIVE_DOUBLE, "optical-rotation")) {
2105-
md_array_free(vlx->rsp.optical_rotations, vlx->arena);
2106-
vlx->rsp.optical_rotations = NULL;
2107-
}
2102+
if (h5_check_dataset_exists(handle, "optical-rotation")) {
2103+
md_array_resize(vlx->rsp.optical_rotations, vlx->rsp.number_of_frequencies, vlx->arena);
2104+
MEMSET(vlx->rsp.optical_rotations, 0, md_array_bytes(vlx->rsp.optical_rotations));
2105+
if (!h5_read_dataset_data(vlx->rsp.optical_rotations, md_array_size(vlx->rsp.optical_rotations), handle, H5T_NATIVE_DOUBLE, "optical-rotation")) {
2106+
md_array_free(vlx->rsp.optical_rotations, vlx->arena);
2107+
vlx->rsp.optical_rotations = NULL;
21082108
}
2109+
}
21092110

2110-
if (h5_check_dataset_exists(handle, "delta-epsilon")) {
2111-
md_array_resize(vlx->rsp.delta_epsilons, vlx->rsp.number_of_frequencies, vlx->arena);
2112-
MEMSET(vlx->rsp.delta_epsilons, 0, md_array_bytes(vlx->rsp.delta_epsilons));
2113-
if (!h5_read_dataset_data(vlx->rsp.delta_epsilons, md_array_size(vlx->rsp.delta_epsilons), handle, H5T_NATIVE_DOUBLE, "delta-epsilon")) {
2114-
md_array_free(vlx->rsp.delta_epsilons, vlx->arena);
2115-
vlx->rsp.delta_epsilons = NULL;
2116-
}
2111+
if (h5_check_dataset_exists(handle, "delta-epsilon")) {
2112+
md_array_resize(vlx->rsp.delta_epsilons, vlx->rsp.number_of_frequencies, vlx->arena);
2113+
MEMSET(vlx->rsp.delta_epsilons, 0, md_array_bytes(vlx->rsp.delta_epsilons));
2114+
if (!h5_read_dataset_data(vlx->rsp.delta_epsilons, md_array_size(vlx->rsp.delta_epsilons), handle, H5T_NATIVE_DOUBLE, "delta-epsilon")) {
2115+
md_array_free(vlx->rsp.delta_epsilons, vlx->arena);
2116+
vlx->rsp.delta_epsilons = NULL;
21172117
}
2118+
}
21182119

2119-
if (h5_check_dataset_exists(handle, "oscillator_strengths")) {
2120-
md_array_resize(vlx->rsp.oscillator_strengths, vlx->rsp.number_of_frequencies, vlx->arena);
2121-
MEMSET(vlx->rsp.oscillator_strengths, 0, md_array_bytes(vlx->rsp.oscillator_strengths));
2122-
if (!h5_read_dataset_data(vlx->rsp.oscillator_strengths, md_array_size(vlx->rsp.oscillator_strengths), handle, H5T_NATIVE_DOUBLE, "oscillator_strengths")) {
2123-
md_array_free(vlx->rsp.oscillator_strengths, vlx->arena);
2124-
vlx->rsp.oscillator_strengths = NULL;
2125-
}
2120+
if (h5_check_dataset_exists(handle, "oscillator_strengths")) {
2121+
md_array_resize(vlx->rsp.oscillator_strengths, vlx->rsp.number_of_frequencies, vlx->arena);
2122+
MEMSET(vlx->rsp.oscillator_strengths, 0, md_array_bytes(vlx->rsp.oscillator_strengths));
2123+
if (!h5_read_dataset_data(vlx->rsp.oscillator_strengths, md_array_size(vlx->rsp.oscillator_strengths), handle, H5T_NATIVE_DOUBLE, "oscillator_strengths")) {
2124+
md_array_free(vlx->rsp.oscillator_strengths, vlx->arena);
2125+
vlx->rsp.oscillator_strengths = NULL;
21262126
}
2127+
}
21272128

2128-
if (h5_check_dataset_exists(handle, "rotatory_strengths")) {
2129-
md_array_resize(vlx->rsp.rotatory_strengths, vlx->rsp.number_of_frequencies, vlx->arena);
2130-
MEMSET(vlx->rsp.rotatory_strengths, 0, md_array_bytes(vlx->rsp.rotatory_strengths));
2131-
if (!h5_read_dataset_data(vlx->rsp.rotatory_strengths, md_array_size(vlx->rsp.rotatory_strengths), handle, H5T_NATIVE_DOUBLE, "rotatory_strengths")) {
2132-
md_array_free(vlx->rsp.rotatory_strengths, vlx->arena);
2133-
vlx->rsp.rotatory_strengths = NULL;
2134-
}
2129+
if (h5_check_dataset_exists(handle, "rotatory_strengths")) {
2130+
md_array_resize(vlx->rsp.rotatory_strengths, vlx->rsp.number_of_frequencies, vlx->arena);
2131+
MEMSET(vlx->rsp.rotatory_strengths, 0, md_array_bytes(vlx->rsp.rotatory_strengths));
2132+
if (!h5_read_dataset_data(vlx->rsp.rotatory_strengths, md_array_size(vlx->rsp.rotatory_strengths), handle, H5T_NATIVE_DOUBLE, "rotatory_strengths")) {
2133+
md_array_free(vlx->rsp.rotatory_strengths, vlx->arena);
2134+
vlx->rsp.rotatory_strengths = NULL;
21352135
}
21362136
}
2137-
21382137
}
21392138

21402139
return true;

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