star-line

commit a95c0a13fa08100f28f1f6ef15bc01fb83d2f33b
parent 72558293f8c1e20deacaccd22fa56fd5ab0d829b
Author: Vincent Forest <vincent.forest@meso-star.com>
Date:   Wed, 28 Jan 2026 17:36:34 +0100

Check the molecule parameters on tree creation

And correct an API breakage due to the update of the Star-HITRAN
constant name SHTR_MAX_MOLECULE_COUNT.

Diffstat:
M
src/sln.h
 | 
2
+-
M
src/sln_tree.c
 | 
134
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++-

2 files changed, 134 insertions(+), 2 deletions(-)
diff --git a/src/sln.h b/src/sln.h
@@ -90,7 +90,7 @@ struct sln_tree_create_args {
 
   enum sln_line_profile line_profile;
   /* Mixture description */
-  struct sln_molecule molecules[SHTR_MAX_MOLECULES_COUNT];
+  struct sln_molecule molecules[SHTR_MAX_MOLECULE_COUNT];
 
     /* Thermo dynamic properties */
   double pressure; /* [atm] */
diff --git a/src/sln_tree.c b/src/sln_tree.c
@@ -25,17 +25,146 @@
 
 #include <rsys/algorithm.h>
 #include <rsys/cstr.h>
+#include <rsys/math.h>
 
 /*******************************************************************************
  * Helper functions
  ******************************************************************************/
+/* Check that the sum of the molecular concentrations is equal to 1 */
+static res_T
+check_molecule_concentration
+  (struct sln_device* sln,
+   const char* caller,
+   const struct sln_tree_create_args* args)
+{
+  int i = 0;
+  double sum = 0;
+  ASSERT(sln && caller && args);
+
+  FOR_EACH(i, 0, SHTR_MAX_MOLECULE_COUNT) {
+    if(i == SHTR_MOLECULE_ID_NULL) continue;
+    sum += args->molecules[i].concentration;
+  }
+
+  if(!eq_eps(sum, 1, 1e-6)) {
+    ERROR(sln,
+      "%s: the sum of the concentrations of the molecules does not equal 1: %g.\n",
+      caller, sum);
+    return RES_BAD_ARG;
+  }
+
+  return RES_OK;
+}
+
+/* Verify that the isotope abundance are valids */
+static res_T
+check_molecule_isotope_abundances
+  (struct sln_device* sln,
+   const char* caller,
+   const struct sln_molecule* molecule)
+{
+  int i = 0;
+  double sum = 0;
+  ASSERT(sln && caller && molecule);
+
+  /* The isotopic abundances are the default ones. Nothing to do */
+  if(!molecule->non_default_isotope_abundances) return RES_OK;
+
+  /* The isotopic abundances are not the default ones.
+   * Verify that they are valid ... */
+  FOR_EACH(i, 0, SLN_MAX_ISOTOPES_COUNT) {
+    if(molecule->isotope_abundances[i] < 0) {
+      const int isotope_id = i + 1; /* isotope id in [1, 10] */
+      ERROR(sln, "%s: invalid abundance of isotopie %d of %s: %g.\n",
+        caller, isotope_id, shtr_molecule_cstr(i),
+        molecule->isotope_abundances[i]);
+      return RES_BAD_ARG;
+    }
+
+    sum += molecule->isotope_abundances[i];
+  }
+
+  /* ... and that their sum equals 1 */
+  if(eq_eps(sum, 1, 1e-6)) {
+    ERROR(sln, "%s: the %s isotope abundances does not sum to 1: %g.\n",
+      caller, shtr_molecule_cstr(i), sum);
+    return RES_BAD_ARG;
+  }
+
+  return RES_OK;
+}
+
+static res_T
+check_molecules
+  (struct sln_device* sln,
+   const char* caller,
+   const struct sln_tree_create_args* args)
+{
+  char molecule_ok[SHTR_MAX_MOLECULE_COUNT] = {0};
+
+  size_t iline = 0;
+  size_t nlines = 0;
+  res_T res = RES_OK;
+  ASSERT(args->lines);
+
+  res = check_molecule_concentration(sln, caller, args);
+  if(res != RES_OK) return res;
+
+  /* Interate over the lines to define which molecules has to be checked, i.e.,
+   * the ones used in the mixture */
+  SHTR(line_list_get_size(args->lines, &nlines));
+  FOR_EACH(iline, 0, nlines) {
+    struct shtr_line line = SHTR_LINE_NULL;
+    const struct sln_molecule* molecule = NULL;
+
+    SHTR(line_list_at(args->lines, iline, &line));
+
+    /* This molecule was already checked */
+    if(molecule_ok[line.molecule_id]) continue;
+
+    molecule = args->molecules + line.molecule_id;
+
+    if(molecule->concentration == 0) {
+      /* A molecular concentration of zero is allowed, but may be a user error,
+       * as 0 is the default concentration in the tree creation arguments.
+       * Therefore, warn the user about this value so that they can determine
+       * whether or not it is an error on their part. */
+      WARN(sln, "%s: the concentration of %s is zero\n.\n",
+        caller, shtr_molecule_cstr(line.molecule_id));
+
+    } else if(molecule->concentration < 0) {
+      /* Concentration cannot be negative... */
+      ERROR(sln, "%s: invalid %s concentration: %g.\n",
+        FUNC_NAME, shtr_molecule_cstr(line.molecule_id),
+        molecule->concentration);
+      return RES_BAD_ARG;
+    }
+
+    if(molecule->cutoff <= 0) {
+      /* ... cutoff either */
+      ERROR(sln, "%s: invalid %s cutoff: %g.\n",
+        caller, shtr_molecule_cstr(line.molecule_id), molecule->cutoff);
+      return RES_BAD_ARG;
+    }
+
+    res = check_molecule_isotope_abundances(sln, caller, molecule);
+    if(res != RES_OK) return res;
+
+    molecule_ok[line.molecule_id] = 1;
+  }
+
+  return RES_OK;
+}
+
 static res_T
 check_sln_tree_create_args
   (struct sln_device* sln,
    const char* caller,
    const struct sln_tree_create_args* args)
 {
+  res_T res = RES_OK;
   ASSERT(sln && caller);
+
   if(!args) return RES_BAD_ARG;
 
   if(!args->metadata) {
@@ -44,7 +173,7 @@ check_sln_tree_create_args
   }
 
   if(!args->lines) {
-    ERROR(sln, "%s: the list of lines is mssing.\n", caller);
+    ERROR(sln, "%s: the list of lines is missing.\n", caller);
     return RES_BAD_ARG;
   }
 
@@ -71,6 +200,9 @@ check_sln_tree_create_args
     return RES_BAD_ARG;
   }
 
+  res = check_molecules(sln, caller, args);
+  if(res != RES_OK) return res;
+
   return RES_OK;
 }