Ring corrections to GA thermo are found only once per species

The ring counting algorithm seems gives believable results for e.g. 3 rings in JP-10, 2 for MA110 [InChI=1S/C10H16/c1-2-6-9(5-1)10-7-3-4-8-10/h1,5,9-10H,2-4,6-8H2].

However, for species with multiple rings, we seem to find only 1 ring correction for thermo using group additivity. For example, running ThermoDataEstimator for MA110 above, we account for corrections arising from the cyclopentane ring only even though RMG finds 2 rings (as returned by the getCycleNumber() in Chemgraph.java).

ThermoData is -9.31 75.0 43.14 58.08 71.2 81.68 97.84 109.39 126.93
Thermo comments:Group:Cds-CdsCsH Group:Cds-CdsCsH Group:Cs-(Cds-Cds)CsCsH Group:Cs-CsCsCsH Group:Cs-CsCsHH Group:Cs-CsCsHH Group:Cs-CsCsHH Group:Cs-CsCsHH Group:Cs-CsCsHH Group:Cs-(Cds-Cds)CsHH
Ring:Cyclopentane
Number of rings:2

symmetry number = 2

The adjacency list for MA110 is:

1 C 0 {2,D} {10,S} {11,S} 2 C 0 {1,D} {3,S} {12,S} 3 C 0 {2,S} {4,S} {9,S} {13,S} 4 C 0 {3,S} {5,S} {8,S} {14,S} 5 C 0 {4,S} {6,S} {15,S} {16,S} 6 C 0 {5,S} {7,S} {17,S} {18,S} 7 C 0 {6,S} {8,S} {19,S} {20,S} 8 C 0 {7,S} {4,S} {21,S} {22,S} 9 C 0 {3,S} {10,S} {23,S} {24,S} 10 C 0 {1,S} {9,S} {25,S} {26,S} 11 H 0 {1,S} 12 H 0 {2,S} 13 H 0 {3,S} 14 H 0 {4,S} 15 H 0 {5,S} 16 H 0 {5,S} 17 H 0 {6,S} 18 H 0 {6,S} 19 H 0 {7,S} 20 H 0 {7,S} 21 H 0 {8,S} 22 H 0 {8,S} 23 H 0 {9,S} 24 H 0 {9,S} 25 H 0 {10,S} 26 H 0 {10,S}

ReactionMechanismGenerator / RMG-Java

Ring corrections to GA thermo are found only once per species #197