Index: tests/Tesselations/neohexane/1.5/NonConvexEnvelope-neohexane.dat
===================================================================
--- tests/Tesselations/neohexane/1.5/NonConvexEnvelope-neohexane.dat	(revision bdedb126fe1a1073239174c61698ac3e49dc53b1)
+++ 	(revision )
@@ -1,85 +1,0 @@
-TITLE = "3D CONVEX SHELL"
-VARIABLES = "X" "Y" "Z" "U"
-ZONE T="neohexane", N=19, E=62, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
--0.8142 0.0005 0.9062 12
-0.4079 1.2487 -0.8801 13
-1.684 0.0005 0.8681 12
-0.4079 -1.2498 -0.8786 12
--2.0768 0 0.0421 9
--0.8046 -0.8891 1.536 4
--0.8046 0.8909 1.5349 4
-1.2882 1.2483 -1.5229 3
--0.4916 1.2484 -1.4957 2
-0.4175 2.1391 -0.2514 3
-1.6936 0.8909 1.4968 3
-1.6936 -0.8891 1.4978 4
-2.5642 0.0001 0.2252 5
--0.4916 -1.2501 -1.4943 2
-1.2882 -1.2501 -1.5214 4
-0.4175 -2.1394 -0.2488 4
--2.0864 -0.8903 -0.5867 5
--2.9571 0.0004 0.6849 5
--2.0864 0.8896 -0.5877 4
-
-3 12 13
-3 12 13
-3 4 13
-4 13 15
-3 4 12
-4 12 16
-4 15 16
-4 15 16
-3 11 13
-3 11 13
-2 3 13
-2 8 13
-2 3 11
-2 10 11
-2 8 10
-2 8 10
-2 9 10
-2 8 9
-2 8 9
-2 9 14
-2 4 14
-4 14 15
-4 14 15
-2 4 15
-2 8 15
-3 11 12
-3 11 12
-3 7 11
-1 3 7
-1 6 7
-1 6 7
-1 7 18
-1 6 18
-1 3 6
-3 6 12
-4 14 16
-14 16 17
-4 16 17
-1 4 16
-1 6 16
-1 6 17
-1 4 17
-9 10 19
-2 10 19
-2 7 10
-1 2 7
-1 7 19
-1 2 19
-5 6 17
-5 17 18
-5 17 18
-5 6 18
-5 17 19
-5 18 19
-5 18 19
-5 7 19
-5 7 18
-14 17 19
-9 14 19
-8 13 15
-6 12 16
-7 10 11
Index: tests/Tesselations/neohexane/2.5/NonConvexEnvelope-neohexane.dat
===================================================================
--- tests/Tesselations/neohexane/2.5/NonConvexEnvelope-neohexane.dat	(revision bdedb126fe1a1073239174c61698ac3e49dc53b1)
+++ 	(revision )
@@ -1,42 +1,0 @@
-TITLE = "3D CONVEX SHELL"
-VARIABLES = "X" "Y" "Z" "U"
-ZONE T="neohexane", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
--0.8046 -0.8891 1.536 1
--0.8046 0.8909 1.5349 1
-1.2882 1.2483 -1.5229 0
--0.4916 1.2484 -1.4957 0
-0.4175 2.1391 -0.2514 0
-1.6936 0.8909 1.4968 0
-1.6936 -0.8891 1.4978 0
-2.5642 0.0001 0.2252 0
--0.4916 -1.2501 -1.4943 0
-1.2882 -1.2501 -1.5214 0
-0.4175 -2.1394 -0.2488 0
--2.0864 -0.8903 -0.5867 1
--2.9571 0.0004 0.6849 0
--2.0864 0.8896 -0.5877 1
-
-6 7 8
-3 6 8
-3 5 6
-3 8 10
-3 9 10
-3 4 9
-4 9 14
-9 12 14
-12 13 14
-7 8 10
-7 10 11
-1 7 11
-1 11 12
-1 12 13
-9 11 12
-9 10 11
-1 2 13
-1 2 6
-1 6 7
-2 13 14
-2 5 14
-4 5 14
-3 4 5
-2 5 6
Index: tests/Tesselations/neohexane/2/NonConvexEnvelope-neohexane.dat
===================================================================
--- tests/Tesselations/neohexane/2/NonConvexEnvelope-neohexane.dat	(revision bdedb126fe1a1073239174c61698ac3e49dc53b1)
+++ 	(revision )
@@ -1,42 +1,0 @@
-TITLE = "3D CONVEX SHELL"
-VARIABLES = "X" "Y" "Z" "U"
-ZONE T="neohexane", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
--0.8046 -0.8891 1.536 1
--0.8046 0.8909 1.5349 1
-1.2882 1.2483 -1.5229 0
--0.4916 1.2484 -1.4957 0
-0.4175 2.1391 -0.2514 0
-1.6936 0.8909 1.4968 0
-1.6936 -0.8891 1.4978 0
-2.5642 0.0001 0.2252 0
--0.4916 -1.2501 -1.4943 0
-1.2882 -1.2501 -1.5214 0
-0.4175 -2.1394 -0.2488 0
--2.0864 -0.8903 -0.5867 1
--2.9571 0.0004 0.6849 0
--2.0864 0.8896 -0.5877 1
-
-6 7 8
-3 6 8
-3 5 6
-7 8 10
-7 10 11
-9 10 11
-9 11 12
-1 11 12
-1 12 13
-1 7 11
-1 2 13
-1 2 6
-1 6 7
-2 13 14
-2 5 14
-4 5 14
-3 4 5
-2 5 6
-3 4 9
-3 9 10
-4 9 14
-9 12 14
-12 13 14
-3 8 10
Index: tests/Tesselations/neohexane/25/NonConvexEnvelope-neohexane.dat
===================================================================
--- tests/Tesselations/neohexane/25/NonConvexEnvelope-neohexane.dat	(revision bdedb126fe1a1073239174c61698ac3e49dc53b1)
+++ 	(revision )
@@ -1,42 +1,0 @@
-TITLE = "3D CONVEX SHELL"
-VARIABLES = "X" "Y" "Z" "U"
-ZONE T="neohexane", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
--0.8046 -0.8891 1.536 1
--0.8046 0.8909 1.5349 1
-1.2882 1.2483 -1.5229 0
--0.4916 1.2484 -1.4957 0
-0.4175 2.1391 -0.2514 0
-1.6936 0.8909 1.4968 0
-1.6936 -0.8891 1.4978 0
-2.5642 0.0001 0.2252 0
--0.4916 -1.2501 -1.4943 0
-1.2882 -1.2501 -1.5214 0
-0.4175 -2.1394 -0.2488 0
--2.0864 -0.8903 -0.5867 1
--2.9571 0.0004 0.6849 0
--2.0864 0.8896 -0.5877 1
-
-6 7 8
-7 8 10
-7 10 11
-3 8 10
-3 6 8
-3 5 6
-3 9 10
-3 4 9
-4 9 14
-9 12 14
-12 13 14
-1 7 11
-1 11 12
-1 12 13
-9 11 12
-9 10 11
-1 6 7
-1 2 6
-1 2 13
-2 5 6
-2 5 14
-2 13 14
-4 5 14
-3 4 5
Index: tests/Tesselations/neohexane/3.5/NonConvexEnvelope-neohexane.dat
===================================================================
--- tests/Tesselations/neohexane/3.5/NonConvexEnvelope-neohexane.dat	(revision bdedb126fe1a1073239174c61698ac3e49dc53b1)
+++ 	(revision )
@@ -1,42 +1,0 @@
-TITLE = "3D CONVEX SHELL"
-VARIABLES = "X" "Y" "Z" "U"
-ZONE T="neohexane", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
--0.8046 -0.8891 1.536 1
--0.8046 0.8909 1.5349 1
-1.2882 1.2483 -1.5229 0
--0.4916 1.2484 -1.4957 0
-0.4175 2.1391 -0.2514 0
-1.6936 0.8909 1.4968 0
-1.6936 -0.8891 1.4978 0
-2.5642 0.0001 0.2252 0
--0.4916 -1.2501 -1.4943 0
-1.2882 -1.2501 -1.5214 0
-0.4175 -2.1394 -0.2488 0
--2.0864 -0.8903 -0.5867 1
--2.9571 0.0004 0.6849 0
--2.0864 0.8896 -0.5877 1
-
-6 7 8
-3 6 8
-3 5 6
-3 8 10
-3 9 10
-3 4 9
-4 9 14
-9 12 14
-12 13 14
-7 8 10
-7 10 11
-1 7 11
-1 11 12
-1 12 13
-9 11 12
-9 10 11
-1 2 13
-1 2 6
-1 6 7
-2 13 14
-2 5 14
-4 5 14
-3 4 5
-2 5 6
Index: tests/Tesselations/neohexane/3/NonConvexEnvelope-neohexane.dat
===================================================================
--- tests/Tesselations/neohexane/3/NonConvexEnvelope-neohexane.dat	(revision bdedb126fe1a1073239174c61698ac3e49dc53b1)
+++ 	(revision )
@@ -1,42 +1,0 @@
-TITLE = "3D CONVEX SHELL"
-VARIABLES = "X" "Y" "Z" "U"
-ZONE T="neohexane", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
--0.8046 -0.8891 1.536 1
--0.8046 0.8909 1.5349 1
-1.2882 1.2483 -1.5229 0
--0.4916 1.2484 -1.4957 0
-0.4175 2.1391 -0.2514 0
-1.6936 0.8909 1.4968 0
-1.6936 -0.8891 1.4978 0
-2.5642 0.0001 0.2252 0
--0.4916 -1.2501 -1.4943 0
-1.2882 -1.2501 -1.5214 0
-0.4175 -2.1394 -0.2488 0
--2.0864 -0.8903 -0.5867 1
--2.9571 0.0004 0.6849 0
--2.0864 0.8896 -0.5877 1
-
-6 7 8
-3 6 8
-3 5 6
-3 8 10
-3 9 10
-3 4 9
-4 9 14
-9 12 14
-12 13 14
-7 8 10
-7 10 11
-1 7 11
-1 11 12
-1 12 13
-9 11 12
-9 10 11
-1 2 13
-1 2 6
-1 6 7
-2 13 14
-2 5 14
-4 5 14
-3 4 5
-2 5 6
Index: tests/Tesselations/neohexane/4/NonConvexEnvelope-neohexane.dat
===================================================================
--- tests/Tesselations/neohexane/4/NonConvexEnvelope-neohexane.dat	(revision bdedb126fe1a1073239174c61698ac3e49dc53b1)
+++ 	(revision )
@@ -1,42 +1,0 @@
-TITLE = "3D CONVEX SHELL"
-VARIABLES = "X" "Y" "Z" "U"
-ZONE T="neohexane", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
--0.8046 -0.8891 1.536 1
--0.8046 0.8909 1.5349 1
-1.2882 1.2483 -1.5229 0
--0.4916 1.2484 -1.4957 0
-0.4175 2.1391 -0.2514 0
-1.6936 0.8909 1.4968 0
-1.6936 -0.8891 1.4978 0
-2.5642 0.0001 0.2252 0
--0.4916 -1.2501 -1.4943 0
-1.2882 -1.2501 -1.5214 0
-0.4175 -2.1394 -0.2488 0
--2.0864 -0.8903 -0.5867 1
--2.9571 0.0004 0.6849 0
--2.0864 0.8896 -0.5877 1
-
-6 7 8
-3 6 8
-3 5 6
-3 8 10
-3 9 10
-3 4 9
-4 9 14
-9 12 14
-12 13 14
-7 8 10
-7 10 11
-1 7 11
-1 11 12
-1 12 13
-9 11 12
-9 10 11
-1 2 13
-1 2 6
-1 6 7
-2 13 14
-2 5 14
-4 5 14
-3 4 5
-2 5 6
Index: tests/Tesselations/neohexane/neohexane.xyz
===================================================================
--- tests/Tesselations/neohexane/neohexane.xyz	(revision bdedb126fe1a1073239174c61698ac3e49dc53b1)
+++ 	(revision )
@@ -1,22 +1,0 @@
-20
-NCI NSC 74126 2, 2-Dimethylbutane
-C    0.4214    0.0000    0.0039
-C   -0.8142    0.0005    0.9062
-C    0.4079    1.2487   -0.8801
-C    1.6840    0.0005    0.8681
-C    0.4079   -1.2498   -0.8786
-C   -2.0768    0.0000    0.0421
-H   -0.8046   -0.8891    1.5360
-H   -0.8046    0.8909    1.5349
-H    1.2882    1.2483   -1.5229
-H   -0.4916    1.2484   -1.4957
-H    0.4175    2.1391   -0.2514
-H    1.6936    0.8909    1.4968
-H    1.6936   -0.8891    1.4978
-H    2.5642    0.0001    0.2252
-H   -0.4916   -1.2501   -1.4943
-H    1.2882   -1.2501   -1.5214
-H    0.4175   -2.1394   -0.2488
-H   -2.0864   -0.8903   -0.5867
-H   -2.9571    0.0004    0.6849
-H   -2.0864    0.8896   -0.5877
Index: tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-1.5.dat
===================================================================
--- tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-1.5.dat	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
+++ tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-1.5.dat	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
@@ -0,0 +1,85 @@
+TITLE = "3D CONVEX SHELL"
+VARIABLES = "X" "Y" "Z" "U"
+ZONE T="neohexane", N=19, E=62, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
+-0.8142 0.0005 0.9062 12
+0.4079 1.2487 -0.8801 13
+1.684 0.0005 0.8681 12
+0.4079 -1.2498 -0.8786 12
+-2.0768 0 0.0421 9
+-0.8046 -0.8891 1.536 4
+-0.8046 0.8909 1.5349 4
+1.2882 1.2483 -1.5229 3
+-0.4916 1.2484 -1.4957 2
+0.4175 2.1391 -0.2514 3
+1.6936 0.8909 1.4968 3
+1.6936 -0.8891 1.4978 4
+2.5642 0.0001 0.2252 5
+-0.4916 -1.2501 -1.4943 2
+1.2882 -1.2501 -1.5214 4
+0.4175 -2.1394 -0.2488 4
+-2.0864 -0.8903 -0.5867 5
+-2.9571 0.0004 0.6849 5
+-2.0864 0.8896 -0.5877 4
+
+3 12 13
+3 12 13
+3 4 13
+4 13 15
+3 4 12
+4 12 16
+4 15 16
+4 15 16
+3 11 13
+3 11 13
+2 3 13
+2 8 13
+2 3 11
+2 10 11
+2 8 10
+2 8 10
+2 9 10
+2 8 9
+2 8 9
+2 9 14
+2 4 14
+4 14 15
+4 14 15
+2 4 15
+2 8 15
+3 11 12
+3 11 12
+3 7 11
+1 3 7
+1 6 7
+1 6 7
+1 7 18
+1 6 18
+1 3 6
+3 6 12
+4 14 16
+14 16 17
+4 16 17
+1 4 16
+1 6 16
+1 6 17
+1 4 17
+9 10 19
+2 10 19
+2 7 10
+1 2 7
+1 7 19
+1 2 19
+5 6 17
+5 17 18
+5 17 18
+5 6 18
+5 17 19
+5 18 19
+5 18 19
+5 7 19
+5 7 18
+14 17 19
+9 14 19
+8 13 15
+6 12 16
+7 10 11
Index: tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-2.5.dat
===================================================================
--- tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-2.5.dat	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
+++ tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-2.5.dat	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
@@ -0,0 +1,42 @@
+TITLE = "3D CONVEX SHELL"
+VARIABLES = "X" "Y" "Z" "U"
+ZONE T="neohexane", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
+-0.8046 -0.8891 1.536 1
+-0.8046 0.8909 1.5349 1
+1.2882 1.2483 -1.5229 0
+-0.4916 1.2484 -1.4957 0
+0.4175 2.1391 -0.2514 0
+1.6936 0.8909 1.4968 0
+1.6936 -0.8891 1.4978 0
+2.5642 0.0001 0.2252 0
+-0.4916 -1.2501 -1.4943 0
+1.2882 -1.2501 -1.5214 0
+0.4175 -2.1394 -0.2488 0
+-2.0864 -0.8903 -0.5867 1
+-2.9571 0.0004 0.6849 0
+-2.0864 0.8896 -0.5877 1
+
+6 7 8
+3 6 8
+3 5 6
+3 8 10
+3 9 10
+3 4 9
+4 9 14
+9 12 14
+12 13 14
+7 8 10
+7 10 11
+1 7 11
+1 11 12
+1 12 13
+9 11 12
+9 10 11
+1 2 13
+1 2 6
+1 6 7
+2 13 14
+2 5 14
+4 5 14
+3 4 5
+2 5 6
Index: tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-2.dat
===================================================================
--- tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-2.dat	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
+++ tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-2.dat	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
@@ -0,0 +1,42 @@
+TITLE = "3D CONVEX SHELL"
+VARIABLES = "X" "Y" "Z" "U"
+ZONE T="neohexane", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
+-0.8046 -0.8891 1.536 1
+-0.8046 0.8909 1.5349 1
+1.2882 1.2483 -1.5229 0
+-0.4916 1.2484 -1.4957 0
+0.4175 2.1391 -0.2514 0
+1.6936 0.8909 1.4968 0
+1.6936 -0.8891 1.4978 0
+2.5642 0.0001 0.2252 0
+-0.4916 -1.2501 -1.4943 0
+1.2882 -1.2501 -1.5214 0
+0.4175 -2.1394 -0.2488 0
+-2.0864 -0.8903 -0.5867 1
+-2.9571 0.0004 0.6849 0
+-2.0864 0.8896 -0.5877 1
+
+6 7 8
+3 6 8
+3 5 6
+7 8 10
+7 10 11
+9 10 11
+9 11 12
+1 11 12
+1 12 13
+1 7 11
+1 2 13
+1 2 6
+1 6 7
+2 13 14
+2 5 14
+4 5 14
+3 4 5
+2 5 6
+3 4 9
+3 9 10
+4 9 14
+9 12 14
+12 13 14
+3 8 10
Index: tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-25.dat
===================================================================
--- tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-25.dat	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
+++ tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-25.dat	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
@@ -0,0 +1,42 @@
+TITLE = "3D CONVEX SHELL"
+VARIABLES = "X" "Y" "Z" "U"
+ZONE T="neohexane", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
+-0.8046 -0.8891 1.536 1
+-0.8046 0.8909 1.5349 1
+1.2882 1.2483 -1.5229 0
+-0.4916 1.2484 -1.4957 0
+0.4175 2.1391 -0.2514 0
+1.6936 0.8909 1.4968 0
+1.6936 -0.8891 1.4978 0
+2.5642 0.0001 0.2252 0
+-0.4916 -1.2501 -1.4943 0
+1.2882 -1.2501 -1.5214 0
+0.4175 -2.1394 -0.2488 0
+-2.0864 -0.8903 -0.5867 1
+-2.9571 0.0004 0.6849 0
+-2.0864 0.8896 -0.5877 1
+
+6 7 8
+7 8 10
+7 10 11
+3 8 10
+3 6 8
+3 5 6
+3 9 10
+3 4 9
+4 9 14
+9 12 14
+12 13 14
+1 7 11
+1 11 12
+1 12 13
+9 11 12
+9 10 11
+1 6 7
+1 2 6
+1 2 13
+2 5 6
+2 5 14
+2 13 14
+4 5 14
+3 4 5
Index: tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-3.5.dat
===================================================================
--- tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-3.5.dat	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
+++ tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-3.5.dat	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
@@ -0,0 +1,42 @@
+TITLE = "3D CONVEX SHELL"
+VARIABLES = "X" "Y" "Z" "U"
+ZONE T="neohexane", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
+-0.8046 -0.8891 1.536 1
+-0.8046 0.8909 1.5349 1
+1.2882 1.2483 -1.5229 0
+-0.4916 1.2484 -1.4957 0
+0.4175 2.1391 -0.2514 0
+1.6936 0.8909 1.4968 0
+1.6936 -0.8891 1.4978 0
+2.5642 0.0001 0.2252 0
+-0.4916 -1.2501 -1.4943 0
+1.2882 -1.2501 -1.5214 0
+0.4175 -2.1394 -0.2488 0
+-2.0864 -0.8903 -0.5867 1
+-2.9571 0.0004 0.6849 0
+-2.0864 0.8896 -0.5877 1
+
+6 7 8
+3 6 8
+3 5 6
+3 8 10
+3 9 10
+3 4 9
+4 9 14
+9 12 14
+12 13 14
+7 8 10
+7 10 11
+1 7 11
+1 11 12
+1 12 13
+9 11 12
+9 10 11
+1 2 13
+1 2 6
+1 6 7
+2 13 14
+2 5 14
+4 5 14
+3 4 5
+2 5 6
Index: tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-3.dat
===================================================================
--- tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-3.dat	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
+++ tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-3.dat	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
@@ -0,0 +1,42 @@
+TITLE = "3D CONVEX SHELL"
+VARIABLES = "X" "Y" "Z" "U"
+ZONE T="neohexane", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
+-0.8046 -0.8891 1.536 1
+-0.8046 0.8909 1.5349 1
+1.2882 1.2483 -1.5229 0
+-0.4916 1.2484 -1.4957 0
+0.4175 2.1391 -0.2514 0
+1.6936 0.8909 1.4968 0
+1.6936 -0.8891 1.4978 0
+2.5642 0.0001 0.2252 0
+-0.4916 -1.2501 -1.4943 0
+1.2882 -1.2501 -1.5214 0
+0.4175 -2.1394 -0.2488 0
+-2.0864 -0.8903 -0.5867 1
+-2.9571 0.0004 0.6849 0
+-2.0864 0.8896 -0.5877 1
+
+6 7 8
+3 6 8
+3 5 6
+3 8 10
+3 9 10
+3 4 9
+4 9 14
+9 12 14
+12 13 14
+7 8 10
+7 10 11
+1 7 11
+1 11 12
+1 12 13
+9 11 12
+9 10 11
+1 2 13
+1 2 6
+1 6 7
+2 13 14
+2 5 14
+4 5 14
+3 4 5
+2 5 6
Index: tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-4.dat
===================================================================
--- tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-4.dat	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
+++ tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-4.dat	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
@@ -0,0 +1,42 @@
+TITLE = "3D CONVEX SHELL"
+VARIABLES = "X" "Y" "Z" "U"
+ZONE T="neohexane", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
+-0.8046 -0.8891 1.536 1
+-0.8046 0.8909 1.5349 1
+1.2882 1.2483 -1.5229 0
+-0.4916 1.2484 -1.4957 0
+0.4175 2.1391 -0.2514 0
+1.6936 0.8909 1.4968 0
+1.6936 -0.8891 1.4978 0
+2.5642 0.0001 0.2252 0
+-0.4916 -1.2501 -1.4943 0
+1.2882 -1.2501 -1.5214 0
+0.4175 -2.1394 -0.2488 0
+-2.0864 -0.8903 -0.5867 1
+-2.9571 0.0004 0.6849 0
+-2.0864 0.8896 -0.5877 1
+
+6 7 8
+3 6 8
+3 5 6
+3 8 10
+3 9 10
+3 4 9
+4 9 14
+9 12 14
+12 13 14
+7 8 10
+7 10 11
+1 7 11
+1 11 12
+1 12 13
+9 11 12
+9 10 11
+1 2 13
+1 2 6
+1 6 7
+2 13 14
+2 5 14
+4 5 14
+3 4 5
+2 5 6
Index: tests/Tesselations/neohexane/pre/neohexane.xyz
===================================================================
--- tests/Tesselations/neohexane/pre/neohexane.xyz	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
+++ tests/Tesselations/neohexane/pre/neohexane.xyz	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
@@ -0,0 +1,22 @@
+20
+NCI NSC 74126 2, 2-Dimethylbutane
+C    0.4214    0.0000    0.0039
+C   -0.8142    0.0005    0.9062
+C    0.4079    1.2487   -0.8801
+C    1.6840    0.0005    0.8681
+C    0.4079   -1.2498   -0.8786
+C   -2.0768    0.0000    0.0421
+H   -0.8046   -0.8891    1.5360
+H   -0.8046    0.8909    1.5349
+H    1.2882    1.2483   -1.5229
+H   -0.4916    1.2484   -1.4957
+H    0.4175    2.1391   -0.2514
+H    1.6936    0.8909    1.4968
+H    1.6936   -0.8891    1.4978
+H    2.5642    0.0001    0.2252
+H   -0.4916   -1.2501   -1.4943
+H    1.2882   -1.2501   -1.5214
+H    0.4175   -2.1394   -0.2488
+H   -2.0864   -0.8903   -0.5867
+H   -2.9571    0.0004    0.6849
+H   -2.0864    0.8896   -0.5877
Index: tests/Tesselations/neohexane/testsuite-neohexane.at
===================================================================
--- tests/Tesselations/neohexane/testsuite-neohexane.at	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
+++ tests/Tesselations/neohexane/testsuite-neohexane.at	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
@@ -0,0 +1,23 @@
+### neohexane
+
+AT_SETUP([Tesselations - neohexane])
+AT_KEYWORDS([tesselation non-convex-envelope])
+
+mol=neohexane
+
+file=${mol}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${mol}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+for RADIUS in  1.5 2 2.5 3 3.5 4 25; do
+	output=NonConvexEnvelope-${mol}-${RADIUS}.dat
+	AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -N ${RADIUS} --nonconvex-file $output], 0, [stdout], [stderr])
+	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/${AUTOTEST_PATH}/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
+	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
+	AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
+done
+
+AT_CLEANUP
+
+
+
