star-hitran

commit 98caaeed138abdd775a2b8cfc61532f07289cf9f
parent 42babffb9fe19f3d49a30794e1a3eca380e03fc0
Author: Vincent Forest <vincent.forest@meso-star.com>
Date:   Wed,  9 Feb 2022 09:16:19 +0100

Add the list of isotopes to the public molecule data structure

Diffstat:
M
src/sht.h
 | 
17
+++++++++++++++--
M
src/sht_isotope_metadata.c
 | 
15
+++------------

2 files changed, 18 insertions(+), 14 deletions(-)
diff --git a/src/sht.h b/src/sht.h
@@ -48,20 +48,33 @@ struct sht_create_args {
 static const struct sht_create_args SHT_CREATE_ARGS_DEFAULT =
   SHT_CREATE_ARGS_DEFAULT__;
 
+struct sht_isotope {
+  double abundance; /* in ]0, 1] */
+  double Q296K; /* Partition function at Tref = 296K */
+  double molar_mass; /* In g */
+  size_t molecule; /* Index of the molecule to which the isotope belongs */
+  int gj; /* State independent degeneracy factor */
+  int id; /* Unique identifier of the isotope */
+};
+#define SHT_ISOTOPOLOGUE_NULL__ {0,0,0,0,0,0}
+static const struct sht_isotope SHT_ISOTOPOLOGUE_NULL = SHT_ISOTOPOLOGUE_NULL__;
+
 struct sht_molecule {
   const char* name;
   size_t nisotopes; /* Number of isotopes */
+  const struct sht_isotope* isotopes;
   int id; /* Unique identifier */
 };
-#define SHT_MOLECULE_NULL__ {NULL, 0, -1}
+#define SHT_MOLECULE_NULL__ {NULL, 0, NULL, -1}
 static const struct sht_molecule SHT_MOLECULE_NULL = SHT_MOLECULE_NULL__;
 
 #define SHT_MOLECULE_IS_NULL(Molecule)                                         \
   (   (Molecule)->name == SHT_MOLECULE_NULL.name                               \
    && (Molecule)->nisotopes == SHT_MOLECULE_NULL.nisotopes                     \
+   && (Molecule)->isotopes == SHT_MOLECULE_NULL.isotopes                       \
    && (Molecule)->id == SHT_MOLECULE_NULL.id)
 
-/* Forware declarations */
+/* Forward declarations */
 struct sht;
 struct sht_isotope_metadata;
 
diff --git a/src/sht_isotope_metadata.c b/src/sht_isotope_metadata.c
@@ -48,20 +48,9 @@ struct param_desc {
 #define PARAM_DESC_NULL__ {NULL, NULL, 0, 0, 0, 0, 0}
 static const struct param_desc PARAM_DESC_NULL = PARAM_DESC_NULL__;
 
-struct isotope {
-  double abundance; /* in ]0, 1] */
-  double Q296K; /* Partition function at Tref = 296K */
-  double molar_mass; /* In g */
-  size_t molecule; /* Registered molecule to which the isotope belongs */
-  int gj; /* State independent degeneracy factor */
-  int id; /* Unique identifier of the isotope */
-};
-#define ISOTOPOLOGUE_NULL__ {0,0,0,0,0,0}
-static const struct isotope ISOTOPOLOGUE_NULL = ISOTOPOLOGUE_NULL__;
-
 /* Generate the dynamic array of isotopes */
 #define DARRAY_NAME isotope
-#define DARRAY_DATA struct isotope
+#define DARRAY_DATA struct sht_isotope
 #include <rsys/dynamic_array.h>
 
 struct molecule {
@@ -656,6 +645,8 @@ sht_isotope_metadata_get_molecule
   out_molecule->id = molecule->id;
   out_molecule->nisotopes =
     molecule->isotopes_range[1] - molecule->isotopes_range[0];
+  out_molecule->isotopes =
+    darray_isotope_cdata_get(&metadata->isotopes) + molecule->isotopes_range[0];
 
 exit:
   return res;