From e94f78254689c6f436b8f5f452d7e695a49d074b Mon Sep 17 00:00:00 2001
From: 12Chao <xu.chao@husky.neu.edu>
Date: Tue, 2 Jun 2020 21:22:25 -0400
Subject: [PATCH] [ck2yaml] Raise the error when ck2yaml accidentally writes
 element symbol string which includes number in it, issue #853

---
 interfaces/cython/cantera/ck2yaml.py          | 10 +++-
 .../cython/cantera/test/test_convert.py       |  5 +-
 test/data/big_element_num_err.inp             | 54 +++++++++++++++++++
 3 files changed, 67 insertions(+), 2 deletions(-)
 create mode 100644 test/data/big_element_num_err.inp

diff --git a/interfaces/cython/cantera/ck2yaml.py b/interfaces/cython/cantera/ck2yaml.py
index 292264f320e..db5692a8406 100644
--- a/interfaces/cython/cantera/ck2yaml.py
+++ b/interfaces/cython/cantera/ck2yaml.py
@@ -865,7 +865,15 @@ def read_NASA7_entry(self, lines, TintDefault, comments):
         if not composition:
             raise InputError("Error parsing elemental composition for "
                              "species '{}'", species)
-
+        else:
+            for symbol in composition.keys():
+
+                # check if self.parse_composition parses composition correctly
+                if any(map(str.isdigit, symbol)) and symbol not in self.elements:
+                    raise InputError("Error parsing elemental composition for "
+                                     "species thermo entry\n{}"
+                                     "\n the first line has an incorrect format", "".join(lines))
+                                     
         # Extract the NASA polynomial coefficients
         # Remember that the high-T polynomial comes first!
         Tmin = fortFloat(lines[0][45:55])
diff --git a/interfaces/cython/cantera/test/test_convert.py b/interfaces/cython/cantera/test/test_convert.py
index 6f0119d3463..1227df433f5 100644
--- a/interfaces/cython/cantera/test/test_convert.py
+++ b/interfaces/cython/cantera/test/test_convert.py
@@ -468,7 +468,10 @@ def test_extra(self):
         self.assertEqual(desc, 'This is an alternative description.')
         for key in ['foo', 'bar']:
             self.assertIn(key, yml.keys())
-
+    
+    def test_error_for_big_element_number(self):
+        with self.assertRaisesRegex(self.InputError, 'the first line has an incorrect format'):
+            self.convert('big_element_num_err.inp')
 
 class CtmlConverterTest(utilities.CanteraTest):
     def test_sofc(self):
diff --git a/test/data/big_element_num_err.inp b/test/data/big_element_num_err.inp
new file mode 100644
index 00000000000..7517792a611
--- /dev/null
+++ b/test/data/big_element_num_err.inp
@@ -0,0 +1,54 @@
+ELEMENTS
+C
+H
+O
+END
+
+SPECIES
+BIN7AJ
+O
+H2
+CO
+BIN6AJ
+BIN6BJ
+
+END
+
+THERMO ALL
+    270.000   1000.000   3500.000 
+BIN7AJ                 C 1250H 812          G    300.00   3500.00 1260.00      1 
+ 2.35938249e+03 3.50442304e+00-1.25852280e-03 2.00397985e-07-1.15957197e-11    2
+ 2.45225502e+05-1.29759728e+04-1.05686227e+03 1.43496445e+01-1.41695007e-02    3
+ 7.03160324e-06-1.36699359e-09 1.10611918e+06 4.29496756e+03                   4
+
+O                       O   1               G    200.00   3500.00  720.00      1
+ 2.62549143e+00-2.08959644e-04 1.33918546e-07-3.85875896e-11 4.38918689e-15    2
+ 2.92061519e+04 4.48358519e+00 3.14799201e+00-3.11174065e-03 6.18137897e-06    3
+-5.63808798e-09 1.94866016e-12 2.91309118e+04 2.13446549e+00                   4
+
+H2                      H   2               G    200.00   3500.00  700.00      1
+ 3.78199881e+00-1.01873259e-03 1.24226233e-06-4.19011898e-10 4.75543793e-14    2
+-1.10283023e+03-5.60525910e+00 2.64204438e+00 5.49529274e-03-1.27163634e-05    3
+ 1.28749173e-08-4.70027749e-12-9.43236614e+02-5.12231102e-01                   4
+
+CO                      C   1O   1          G    200.00   3500.00  960.00      1
+ 2.79255381e+00 1.87486886e-03-8.59711926e-07 1.91200070e-10-1.67855286e-14    2
+-1.41723335e+04 7.41443560e+00 3.75723891e+00-2.14465241e-03 5.42079005e-06    3
+-4.17025963e-09 1.11901127e-12-1.43575530e+04 2.79976799e+00                   4
+
+BIN6AJ                  C 640H 43           G    300.00   3500.00 1290.00      1 
+ 1.23762821e+03 1.77026241e+00-6.22545371e-04 9.54207658e-08-5.13173999e-12    2
+ 1.25536835e+05-6.67884001e+03-5.26755261e+02 7.24121890e+00-6.98412269e-03    3
+ 3.38305762e-06-6.42270665e-10 5.80747770e+05 2.28257683e+03                   4
+
+BIN6BJ                  C 640H 127          G    300.00   3500.00 1390.00      1 
+ 1.08992363e+03 1.08035536e+00-3.02579890e-04 2.55048499e-08 8.09218683e-13    2
+-2.94595285e+05-5.83854863e+03-5.54531539e+02 5.81260044e+00-5.40931919e-03    3
+ 2.47478029e-06-4.39707947e-10 1.62563251e+05 2.63652221e+03                   4
+
+END
+
+REACTIONS
+O+BIN7AJ=>0.324527000009200H2+CO+0.001558870333385BIN6AJ+0.000080473103595BIN6BJ+0.998360656160266BIN7AJ 5.0000e+13    0.000         0.00
+
+END