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Fix UNIFAQ test for acetone + pentane

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This commit is contained in:
Ian Bell
2016-11-05 16:15:02 -06:00
parent f472581dd7
commit e1044fa437
1 changed files with 1 additions and 1 deletions
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src/Backends/Cubics/UNIFAQLibrary.cpp
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@@ -135,7 +135,7 @@ namespace UNIFAQLibrary{
TEST_CASE("Check Poling example for UNIFAQ", "[UNIFAQ]")
{
std::string acetone_pentane_groups = "[{ \"Tc\": 508.1, \"acentric\": 0.3071, \"groups\": [ { \"count\": 1, \"sgi\": 1 }, {\"count\": 1, \"sgi\": 18 } ], \"inchikey\": \"?????????????\", \"name\": \"Acetone\", \"pc\": 4700000.0, \"registry_number\": \"67-64-1\", \"userid\": \"\" }, { \"Tc\": 469.7000000000001, \"acentric\": 0.251, \"groups\": [ { \"count\": 2, \"sgi\": 1 }, { \"count\": 3, \"sgi\": 2 } ], \"inchikey\": \"?????????????\", \"name\": \"n-Pentane\", \"pc\": 3370000.0, \"registry_number\": \"109-66-0\", \"userid\": \"\" } ]";
std::string acetone_pentane_groups = "[{ \"Tc\": 508.1, \"acentric\": 0.3071, \"groups\": [ { \"count\": 1, \"sgi\": 1 }, {\"count\": 1, \"sgi\": 18 } ], \"molemass\": 0.44, \"inchikey\": \"?????????????\", \"name\": \"Acetone\", \"pc\": 4700000.0, \"registry_number\": \"67-64-1\", \"userid\": \"\" }, { \"Tc\": 469.7000000000001, \"acentric\": 0.251, \"molemass\": 0.44, \"groups\": [ { \"count\": 2, \"sgi\": 1 }, { \"count\": 3, \"sgi\": 2 } ], \"inchikey\": \"?????????????\", \"name\": \"n-Pentane\", \"pc\": 3370000.0, \"registry_number\": \"109-66-0\", \"userid\": \"\" } ]";
std::string groups = "[{\"Q_k\": 0.848, \"R_k\": 0.9011, \"maingroup_name\": \"CH2\", \"mgi\": 1, \"sgi\": 1, \"subgroup_name\": \"CH3\"},"
"{\"Q_k\": 0.540, \"R_k\": 0.6744, \"maingroup_name\": \"CH2\", \"mgi\": 1, \"sgi\": 2, \"subgroup_name\": \"CH2\"},"
"{\"Q_k\": 1.488, \"R_k\": 1.6724, \"maingroup_name\": \"CH2CO\", \"mgi\": 9, \"sgi\": 18, \"subgroup_name\": \"CH3CO\"}]";