From 8b97642d5d26b212c5e4728f2d230856f955551d Mon Sep 17 00:00:00 2001 From: Max Liu Date: Mon, 4 Sep 2017 12:16:24 -0400 Subject: [PATCH] Revert forbidden groups for molecules with two carbenes This reverts commit 2e18d62346778526ba25ca3ae10543ac926fc581. The additional forbidden groups were found to increase the time for forbidden structure checking by an order of magnitude. Instead, the carbenes will now be limited via species constraints. --- input/forbiddenStructures.py | 324 ----------------------------------- 1 file changed, 324 deletions(-) diff --git a/input/forbiddenStructures.py b/input/forbiddenStructures.py index 5b53222788..9e9085555a 100644 --- a/input/forbiddenStructures.py +++ b/input/forbiddenStructures.py @@ -443,327 +443,3 @@ """, ) -entry( - label = "Double_Carbene_neighbor", - group = -""" -1 C u0 p1 {2,[S,D,T,B]} -2 C u0 p1 {1,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid two singlet carbene groups in the same molecule from being direct neighbors -""", -) - -entry( - label = "Double_Carbene_sep_1", - group = -""" -1 C u0 p1 {3,[S,D,T,B]} -2 C u0 p1 {3,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {2,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid two singlet carbene groups in the same molecule from being separated by one atom -""", -) - -entry( - label = "Double_Carbene_sep_2", - group = -""" -1 C u0 p1 {3,[S,D,T,B]} -2 C u0 p1 {4,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {2,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid two singlet carbene groups in the same molecule from being separated by 2 atoms -""", -) - -entry( - label = "Double_Carbene_sep_3", - group = -""" -1 C u0 p1 {3,[S,D,T,B]} -2 C u0 p1 {5,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} {2,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid two singlet carbene groups in the same molecule from being separated by 3 atoms -""", -) - -entry( - label = "Double_Carbene_sep_4", - group = -""" -1 C u0 p1 {3,[S,D,T,B]} -2 C u0 p1 {6,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 R!H ux {5,[S,D,T,B]} {2,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid two singlet carbene groups in the same molecule from being separated by 4 atoms -""", -) - -entry( - label = "Double_Carbene_sep_5", - group = -""" -1 C u0 p1 {3,[S,D,T,B]} -2 C u0 p1 {7,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 R!H ux {6,[S,D,T,B]} {2,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid two singlet carbene groups in the same molecule from being separated by 5 atoms -""", -) - -entry( - label = "Double_Carbene_sep_6", - group = -""" -1 C u0 p1 {3,[S,D,T,B]} -2 C u0 p1 {8,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} -8 R!H ux {7,[S,D,T,B]} {2,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid two singlet carbene groups in the same molecule from being separated by 6 atoms -""", -) - -entry( - label = "Double_Carbene_sep_7", - group = -""" -1 C u0 p1 {3,[S,D,T,B]} -2 C u0 p1 {9,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} -8 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} -9 R!H ux {8,[S,D,T,B]} {2,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid two singlet carbene groups in the same molecule from being separated by 7 atoms -""", -) - -entry( - label = "Double_Carbene_sep_8", - group = -""" -1 C u0 p1 {3,[S,D,T,B]} -2 C u0 p1 {10,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} -8 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} -9 R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]} -10 R!H ux {9,[S,D,T,B]} {2,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid two singlet carbene groups in the same molecule from being separated by 8 atoms -""", -) - -entry( - label = "Carbene_Radical_neighbor", - group = -""" -1 C u0 p1 {2,[S,D,T,B]} -2 R!H u1 {1,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid a singlet carbene and a radical group in the same molecule from being direct neighbors -""", -) - -entry( - label = "Carbene_Radical_sep_1", - group = -""" -1 C u0 p1 {3,[S,D,T,B]} -2 R!H u1 {3,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {2,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid a singlet carbene and a radical group in the same molecule from being separated by one atom -""", -) - -entry( - label = "Carbene_Radical_sep_2", - group = -""" -1 C u0 p1 {3,[S,D,T,B]} -2 R!H u1 {4,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {2,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid a singlet carbene and a radical group in the same molecule from being separated by 2 atoms -""", -) - -entry( - label = "Carbene_Radical_sep_3", - group = -""" -1 C u0 p1 {3,[S,D,T,B]} -2 R!H u1 {5,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} {2,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid a singlet carbene and a radical group in the same molecule from being separated by 3 atoms -""", -) - -entry( - label = "Carbene_Radical_sep_4", - group = -""" -1 C u0 p1 {3,[S,D,T,B]} -2 R!H u1 {6,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 R!H ux {5,[S,D,T,B]} {2,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid a singlet carbene and a radical group in the same molecule from being separated by 4 atoms -""", -) - -entry( - label = "Carbene_Radical_sep_5", - group = -""" -1 C u0 p1 {3,[S,D,T,B]} -2 R!H u1 {7,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 R!H ux {6,[S,D,T,B]} {2,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid a singlet carbene and a radical group in the same molecule from being separated by 5 atoms -""", -) - -entry( - label = "Carbene_Radical_sep_6", - group = -""" -1 C u0 p1 {3,[S,D,T,B]} -2 R!H u1 {8,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} -8 R!H ux {7,[S,D,T,B]} {2,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid a singlet carbene and a radical group in the same molecule from being separated by 6 atoms -""", -) - -entry( - label = "Carbene_Radical_sep_7", - group = -""" -1 C u0 p1 {3,[S,D,T,B]} -2 R!H u1 {9,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} -8 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} -9 R!H ux {8,[S,D,T,B]} {2,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid a singlet carbene and a radical group in the same molecule from being separated by 7 atoms -""", -) - -entry( - label = "Carbene_Radical_sep_8", - group = -""" -1 C u0 p1 {3,[S,D,T,B]} -2 R!H u1 {10,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} -8 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} -9 R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]} -10 R!H ux {9,[S,D,T,B]} {2,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid a singlet carbene and a radical group in the same molecule from being separated by 8 atoms -""", -) -