Update for HITRAN2024 new quanta and for TIPS2024

examples/2-clearsky-radiative-transfer/2-zeeman/7-zeeman-refractive.py

@@ -85,12 +85,12 @@ def single_propmat_agenda(ws):
 
 # %% Tests
 
-assert np.allclose(geometric.flatten()[::21], [1.25796726e+02, -5.83741570e-04, -2.57391509e-03,  6.19248870e-01,
-                                               1.38784898e+02,  1.03384405e-01, -2.12491046e-02, -5.28908702e-01,
-                                               1.29721222e+02, -4.55868565e-04])
+assert np.allclose(geometric.flatten()[::21], [1.25794774e+02, -5.83537876e-04, -2.57431876e-03,  6.19251463e-01,
+                                               1.38783126e+02,  1.03390335e-01, -2.12537252e-02, -5.28821722e-01,
+                                               1.29719019e+02, -4.56132270e-04])
 
-assert np.allclose(refractive.flatten()[::21], [1.25859048e+02, -5.89636065e-04, -2.56081274e-03,  6.19103775e-01,
-                                                1.38852518e+02,  1.03195242e-01, -2.10922560e-02, -5.31804997e-01,
-                                                1.29761824e+02, -4.48001573e-04])
+assert np.allclose(refractive.flatten()[::21], [1.25857198e+02, -5.89476000e-04, -2.56123378e-03,  6.19115458e-01,
+                                                1.38850488e+02,  1.03201081e-01, -2.10969520e-02, -5.31725056e-01,
+                                                1.29760585e+02, -4.48233446e-04])
 
 assert not np.allclose(geometric, refractive)

examples/2-clearsky-radiative-transfer/3-disort/2-clearsky-flux.py

@@ -58,36 +58,36 @@
     ).flatten()
     / np.array(
         [
-            2.65924430e-15,
-            2.66162733e-15,
+            2.65924817e-15,
+            2.66163119e-15,
             2.75440515e-15,
-            9.57958182e-18,
-            2.08076327e-17,
-            5.39749082e-16,
-            2.93074072e-15,
-            2.93357370e-15,
+            9.57958159e-18,
+            2.08074133e-17,
+            5.39728390e-16,
+            2.93074462e-15,
+            2.93357757e-15,
             3.03918211e-15,
-            9.99616600e-18,
-            2.34511632e-17,
-            6.12773186e-16,
-            3.19264874e-15,
-            3.19665668e-15,
+            9.99616581e-18,
+            2.34509262e-17,
+            6.12752485e-16,
+            3.19265273e-15,
+            3.19666066e-15,
             3.33784028e-15,
-            1.03768102e-17,
-            3.05943372e-17,
-            8.07853130e-16,
-            3.35251230e-15,
-            3.36075470e-15,
+            1.03768097e-17,
+            3.05940685e-17,
+            8.07832320e-16,
+            3.35251628e-15,
+            3.36075873e-15,
             3.65036247e-15,
-            1.07209025e-17,
-            6.78926741e-17,
-            1.56163327e-15,
-            3.37235023e-15,
-            2.86992821e-15,
+            1.07209024e-17,
+            6.78924115e-17,
+            1.56161464e-15,
+            3.37235046e-15,
+            2.86992793e-15,
             3.97673151e-15,
-            1.52446216e-15,
-            2.80896759e-15,
-            3.94566396e-15,
+            1.52446492e-15,
+            2.80896736e-15,
+            3.94566425e-15,
         ]
     ),
     1,

python/src/pyarts3/hitran.py

@@ -9,13 +9,16 @@
 }
 
 
-def gen_latest_molparam_map(molparam_txt_file=None):
+def get_latest_molparam_map(molparam_txt_file=None):
     """ Generates a version of latest_molparam_map used in hitran_species.cc
 
-    The variable is simply printed to stream with print() as the intent is
-    to use this output in ARTS directly.  ARTS does not use AFGL notation
-    internally, but species names that are different from Hitran are mapped to
-    ARTS names in the output.
+    The variable is returned as a dictionary mapping species to a list of
+    isotopologues. Each isotopologue is represented as a list of four items:
+    [specnum, pos, isotopologue string, abundance]
+    1. specnum: HITRAN species number
+    2. pos: position index in HITRAN notation
+    3. isotopologue string: isotopologue identifier in HITRAN notation
+    4. abundance: natural abundance of the isotopologue
     """
     def pos2char(ind):
         """ Convert an isotoplogue index to a HITRAN char for that index """
@@ -45,24 +48,34 @@ def pos2char(ind):
             spec = vec[0]
             specnum = int(eval(vec[1]))
             pos = 1
-            out [spec] = []
+            out[spec] = []
         else:
             out[spec].append([specnum, pos, vec[0], vec[1]])
             pos += 1
+    return out
+
+
+def gen_latest_molparam_map(molparam_txt_file=None):
+    """ Generates a version of latest_molparam_map used in hitran_species.cc
 
-    print ('const HitranMap molparam_map{')
+    The variable is simply printed to stream with print() as the intent is
+    to use this output in ARTS directly.  ARTS does not use AFGL notation
+    internally, but species names that are different from Hitran are mapped to
+    ARTS names in the output.
+    """
+    out = get_latest_molparam_map(molparam_txt_file)
+    print('const HitranMap molparam_map{')
     for spec in out:
-        print ('{',out[spec][0][0], ', {  // ', spec, sep='')
+        print('{', out[spec][0][0], ', {  // ', spec, sep='')
         for isot in out[spec]:
             isoname = f"{spec}-{isot[2]}"
             if isoname in _HITRAN_TO_ARTS_NAMES:
                 isoname = _HITRAN_TO_ARTS_NAMES[isoname]
-            s,i = isoname.split('-')
-            print ('{', pos2char(isot[1]), ', {Species::find_species_index("', s, '", "', i, '"), ', isot[3], '}},', sep='')
-        print ('}},')
-    print ('};')
-
-
+            s, i = isoname.split('-')
+            print('{', pos2char(
+                isot[1]), ', {Species::find_species_index("', s, '", "', i, '"), ', isot[3], '}},', sep='')
+        print('}},')
+    print('};')
 
 
 def gen_hitran_isotopologues(molparam_txt_file=None):
@@ -91,7 +104,7 @@ def gen_hitran_isotopologues(molparam_txt_file=None):
             spec = vec[0]
             specnum = int(eval(vec[1]))
             pos = 1
-            out [spec] = []
+            out[spec] = []
         else:
             out[spec].append([specnum, vec[0], vec[3], vec[4]])
             pos += 1
@@ -103,6 +116,5 @@ def gen_hitran_isotopologues(molparam_txt_file=None):
             if isoname in _HITRAN_TO_ARTS_NAMES:
                 isoname = _HITRAN_TO_ARTS_NAMES[isoname]
             spec, isotnum = isoname.split('-')
-            print(f'IsotopeRecord(fromShortName("{spec}"), "{isotnum}", {isot[3]}, {isot[2]}),')
+            print(f'IsotopeRecord("{spec}"_spec, "{isotnum}", {isot[3]}, {isot[2]}),')
     print("/** AUTO-GENERATED FROM HITRAN **/")
-

src/core/lbl/lbl_data.cpp

@@ -286,6 +286,32 @@ Size count_zeeman_lines(
         return x.second.count_zeeman_lines(pol);
       });
 }
+
+std::vector<LineByLineCutoff> get_cutoff_types_and_values(
+    const std::unordered_map<QuantumIdentifier, lbl::band_data>& bands) {
+  constexpr LineByLineCutoff t{
+      .type  = LineByLineCutoffType::None,
+      .value = std::numeric_limits<Numeric>::infinity(),
+  };
+  bool found_none = false;
+
+  std::vector<LineByLineCutoff> out;
+
+  for (auto& [key, band] : bands) {
+    switch (band.cutoff.type) {
+      case LineByLineCutoffType::None: found_none = true; break;
+      default:
+        if (stdr::none_of(out, Cmp::eq(band.cutoff)))
+          out.push_back(band.cutoff);
+
+        break;
+    };
+  }
+
+  if (found_none) out.push_back(t);
+
+  return out;
+}
 }  // namespace lbl
 
 namespace {
@@ -354,11 +380,11 @@ std::string std::formatter<lbl::band_data>::to_string(
         "Line shape: "sv,
         v.lineshape,
         "; Cutoff: "sv,
-        v.cutoff == LineByLineCutoffType::None
+        v.cutoff.type == LineByLineCutoffType::None
             ? "<off>"s
             : std::format("{} at {}",
-                          v.cutoff,
-                          to_educational_string_frequency(v.cutoff_value)),
+                          v.cutoff.type,
+                          to_educational_string_frequency(v.cutoff.value)),
         "; Lines: ["sv,
         v.lines,
         ']');
@@ -367,7 +393,7 @@ std::string std::formatter<lbl::band_data>::to_string(
   const auto sep = tags.sep();
 
   std::string out =
-      tags.vformat(v.lineshape, sep, v.cutoff, sep, v.cutoff_value);
+      tags.vformat(v.lineshape, sep, v.cutoff.type, sep, v.cutoff.value);
 
   if (not tags.short_str) {
     out += tags.vformat(sep, v.lines);
@@ -390,9 +416,9 @@ void xml_io_stream<AbsorptionBand>::write(std::ostream& os,
              "lineshape",
              String{toString(data.lineshape)},
              "cutoff_type",
-             String{toString(data.cutoff)},
+             String{toString(data.cutoff.type)},
              "cutoff_value",
-             data.cutoff_value,
+             data.cutoff.value,
              "nelem",
              static_cast<Index>(data.lines.size()));
   tag.write_to_stream(os);
@@ -418,9 +444,9 @@ void xml_io_stream<AbsorptionBand>::read(std::istream& is,
   data.lineshape = to<LineByLineLineshape>(tag);
 
   open_tag.get_attribute_value("cutoff_type", tag);
-  data.cutoff = to<LineByLineCutoffType>(tag);
+  data.cutoff.type = to<LineByLineCutoffType>(tag);
 
-  open_tag.get_attribute_value("cutoff_value", data.cutoff_value);
+  open_tag.get_attribute_value("cutoff_value", data.cutoff.value);
 
   open_tag.get_attribute_value("nelem", nelem);
   data.lines.resize(0);

src/core/lbl/lbl_data.h

@@ -172,14 +172,30 @@ struct line {
   friend std::istream& operator>>(std::istream& is, line& x);
 };
 
+struct LineByLineCutoff {
+  LineByLineCutoffType type{LineByLineCutoffType::None};
+
+  Numeric value{std::numeric_limits<Numeric>::infinity()};
+
+  constexpr bool operator==(const LineByLineCutoff& other) const {
+    if (type != other.type) return false;
+    switch (type) {
+      case LineByLineCutoffType::None:   return true;
+      case LineByLineCutoffType::ByLine: return value == other.value;
+    }
+  }
+
+  constexpr bool operator!=(const LineByLineCutoff& other) const {
+    return not(*this == other);
+  }
+};
+
 struct band_data {
   std::vector<line> lines{};
 
   LineByLineLineshape lineshape{LineByLineLineshape::VP_LTE};
 
-  LineByLineCutoffType cutoff{LineByLineCutoffType::None};
-
-  Numeric cutoff_value{std::numeric_limits<Numeric>::infinity()};
+  LineByLineCutoff cutoff{};
 
   template <typename T>
   [[nodiscard]] auto& operator[](this T&& self, const std::integral auto& i) {
@@ -238,9 +254,9 @@ struct band_data {
 
   [[nodiscard]] constexpr Numeric get_cutoff_frequency() const {
     using enum LineByLineCutoffType;
-    switch (cutoff) {
+    switch (cutoff.type) {
       case None:   return std::numeric_limits<Numeric>::infinity();
-      case ByLine: return cutoff_value;
+      case ByLine: return cutoff.value;
     }
     return -1;
   }
@@ -375,16 +391,20 @@ std::vector<flat_band_data> flatter_view(
     Filter filter) {
   std::vector<flat_band_data> off{};
   off.reserve(bands.size());
+
+  Size prev_size = 0;
   for (auto& [key, band] : bands) {
     if (filter(key, band)) {
-      const Size size = off.empty() ? 0
-                                    : (off.back().prev_size +
-                                       off.back().band.count_zeeman_lines(pol));
-      off.emplace_back(size, key, band);
+      prev_size += off.empty() ? 0 : off.back().band.count_zeeman_lines(pol);
+      off.emplace_back(prev_size, key, band);
     }
   }
+
   return off;
 }
+
+std::vector<LineByLineCutoff> get_cutoff_types_and_values(
+    const std::unordered_map<QuantumIdentifier, lbl::band_data>& bands);
 }  // namespace lbl
 
 //! Support hashing of line keys

src/core/lbl/lbl_fwd.cpp

@@ -68,8 +68,8 @@ void lte::adapt() try {
 
     if (shapes.size() == 0) continue;
 
-    voigt::lte::band_shape b{std::move(shapes), band.cutoff_value};
-    switch (band.cutoff) {
+    voigt::lte::band_shape b{std::move(shapes), band.cutoff.value};
+    switch (band.cutoff.type) {
       case LineByLineCutoffType::ByLine:
         cutoff_this.resize(b.lines.size());
         b(cutoff_this);
@@ -123,8 +123,8 @@ void lte_mirror::adapt() {
 
     if (shapes.size() == 0) continue;
 
-    voigt::lte_mirror::band_shape b{std::move(shapes), band.cutoff_value};
-    switch (band.cutoff) {
+    voigt::lte_mirror::band_shape b{std::move(shapes), band.cutoff.value};
+    switch (band.cutoff.type) {
       case LineByLineCutoffType::ByLine:
         cutoff_this.resize(b.lines.size());
         b(cutoff_this);
@@ -177,8 +177,8 @@ void nlte::adapt() {
 
     if (shapes.size() == 0) continue;
 
-    voigt::nlte::band_shape b{std::move(shapes), band.cutoff_value};
-    switch (band.cutoff) {
+    voigt::nlte::band_shape b{std::move(shapes), band.cutoff.value};
+    switch (band.cutoff.type) {
       case LineByLineCutoffType::ByLine:
         cutoff_this.resize(b.lines.size());
         b(cutoff_this);