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commit ef8fe3f37c7ca8d209fd7c3be13b92e321f2eb72
parent add72438e0eca575751d1cca1f027c9171ce36c8
Author: Vincent Forest <vincent.forest@meso-star.com>
Date:   Thu,  5 Feb 2026 15:39:01 +0100

Test how loading reacts with invalid isotope definitions

Diffstat:
M
src/test_sln_mixture.c
 | 
130
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

1 file changed, 130 insertions(+), 0 deletions(-)
diff --git a/src/test_sln_mixture.c b/src/test_sln_mixture.c
@@ -257,6 +257,135 @@ test_invalid_molecule
   CHK(fclose(fp) == 0);
 }
 
+static void
+test_invalid_isotope
+  (struct sln_device* sln,
+   struct shtr_isotope_metadata* molparam)
+{
+  struct sln_mixture_load_args args = SLN_MIXTURE_LOAD_ARGS_NULL;
+  struct sln_mixture* mixture = NULL;
+
+  char buf[1024] = {0};
+  FILE* fp = NULL;
+  size_t i = 0;
+
+  const struct sln_isotope H2O_iso[] = {
+    {1.0/7.0, 161},
+    {1.0/7.0, 181},
+    {1.0/7.0, 171},
+    {1.0/7.0, 162},
+    {1.0/7.0, 182},
+    {1.0/7.0, 172},
+    {1.0/7.0, 262}
+  };
+  const size_t H2O_niso = sizeof(H2O_iso)/sizeof(H2O_iso[0]);
+
+  /* Note that the comment char will be added as the last character written to
+   * the file in order to fill the rest of the file with a comment */
+  CHK(fp = fmemopen(buf, sizeof(buf), "w+"));
+
+  args.filename = "memstream";
+  args.molparam = molparam;
+  args.file = fp;
+
+  #define RESET { memset(buf, 0, sizeof(buf)); rewind(fp); } (void)0
+
+  /* Isotope ID is missing */
+  RESET;
+  CHK(fprintf(fp, "H2O 0.2 25\n") > 0);
+  FOR_EACH(i, 0, H2O_niso) {
+    /* Arbitrarily select an isotope whose identifier is not defined */
+    if(i == H2O_niso/2) {
+      CHK(fprintf(fp, "   %E\n", H2O_iso[i].abundance) > 0);
+    } else {
+      CHK(fprintf(fp, "%d %E\n", H2O_iso[i].id, H2O_iso[i].abundance) > 0);
+    }
+  }
+  CHK(fprintf(fp, "#") > 0); /* The rest of the file is a comment */
+  rewind(fp);
+  CHK(sln_mixture_load(sln, &args, &mixture) == RES_BAD_ARG);
+
+  /* Isotope abundance is missing */
+  RESET;
+  CHK(fprintf(fp, "H2O 0.2 25\n") > 0);
+  FOR_EACH(i, 0, H2O_niso) {
+    /* Arbitrarily select an isotope whose identifier is not defined */
+    if(i == H2O_niso/2) {
+      CHK(fprintf(fp, "%d   \n", H2O_iso[i].id) > 0);
+    } else {
+      CHK(fprintf(fp, "%d %E\n", H2O_iso[i].id, H2O_iso[i].abundance) > 0);
+    }
+  }
+  CHK(fprintf(fp, "#") > 0); /* The rest of the file is a comment */
+  rewind(fp);
+  CHK(sln_mixture_load(sln, &args, &mixture) == RES_BAD_ARG);
+
+  /* Missing an isotope */
+  RESET;
+  CHK(fprintf(fp, "H2O 0.2 25\n") > 0);
+  FOR_EACH(i, 0, H2O_niso-1) {
+    CHK(fprintf(fp, "%d %E\n", H2O_iso[i].id, H2O_iso[i].abundance) > 0);
+  }
+  CHK(fprintf(fp, "#") > 0);
+  rewind(fp);
+  CHK(sln_mixture_load(sln, &args, &mixture) == RES_BAD_ARG);
+
+  /* Inconsistency in the order of isotopes compared to that of metadata */
+  RESET;
+  CHK(fprintf(fp, "H2O 0.2 25\n") > 0);
+  FOR_EACH_REVERSE(i, H2O_niso, 0) {
+    CHK(fprintf(fp, "%d %E\n", H2O_iso[i-1].id, H2O_iso[i-1].abundance) > 0);
+  }
+  CHK(fprintf(fp, "#") > 0);
+  rewind(fp);
+  CHK(sln_mixture_load(sln, &args, &mixture) == RES_BAD_ARG);
+
+  /* The sum of the abundances is not 1 */
+  RESET;
+  CHK(fprintf(fp, "H2O 0.2 25\n") > 0);
+  FOR_EACH(i, 0, H2O_niso) {
+    double abundance = H2O_iso[i].abundance;
+    if(i == H2O_niso/2)  abundance /= 2;
+    CHK(fprintf(fp, "%d %E\n", H2O_iso[i].id, abundance) > 0);
+  }
+  CHK(fprintf(fp, "#") > 0);
+  rewind(fp);
+  CHK(sln_mixture_load(sln, &args, &mixture) == RES_BAD_ARG);
+
+  /* Additional text is questionable, but still acceptable
+   * (a warning message should be displayed) */
+  RESET;
+  CHK(fprintf(fp, "H2O 0.2 25\n") > 0);
+  FOR_EACH(i, 0, H2O_niso) {
+    CHK(fprintf(fp, "%d %E", H2O_iso[i].id, H2O_iso[i].abundance) > 0);
+    if(i == H2O_niso*2 / 3) {
+      CHK(fprintf(fp, " dummy text 42\n") > 0);
+    } else {
+      CHK(fprintf(fp, "\n") > 0);
+    }
+  }
+  CHK(fprintf(fp, "#") > 0);
+  rewind(fp);
+  CHK(sln_mixture_load(sln, &args, &mixture) == RES_OK);
+  CHK(sln_mixture_ref_put(mixture) == RES_OK);
+
+  /* Only a subset of isotopes can be defined as long as the sum of their
+   * abundances equals 1. Also check that tabs and multiple spaces are handled
+   * correctly */
+  RESET;
+  CHK(fprintf(fp, "H2O 0.2 25\n") > 0);
+  CHK(fprintf(fp, "\t%d\t0.5\n", H2O_iso[0].id) > 0);
+  CHK(fprintf(fp, "\t%d  0.5\n", H2O_iso[1].id) > 0);
+  CHK(fprintf(fp, "#") > 0);
+  rewind(fp);
+  CHK(sln_mixture_load(sln, &args, &mixture) == RES_OK);
+  CHK(sln_mixture_ref_put(mixture) == RES_OK);
+
+  #undef RESET
+
+  CHK(fclose(fp) == 0);
+}
+
 static struct shtr_isotope_metadata*
 load_isotope_metadata(struct shtr* shtr)
 {
@@ -301,6 +430,7 @@ main(void)
   test_api(sln, molparam);
   test_empty_file(sln, molparam);
   test_invalid_molecule(sln, molparam);
+  test_invalid_isotope(sln, molparam);
 
   CHK(sln_device_ref_put(sln) == RES_OK);
   CHK(shtr_ref_put(shtr) == RES_OK);