Add test

leeping · Dec 5, 2023 · d75b9db · d75b9db
1 parent b5e7239
commit d75b9db
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Showing 4 changed files with 220 additions and 2 deletions.
diff --git a/src/tests/files/opc/dimer.mol2 b/src/tests/files/opc/dimer.mol2
@@ -0,0 +1,21 @@
+@<TRIPOS>MOLECULE
+*****
+ 8 5 0 0 0
+SMALL
+GASTEIGER
+
+@<TRIPOS>ATOM
+      1 O          11.9600    8.3530    7.6660 O.3     1  HOH1        0.0000
+      2 H          11.8800    7.4390    7.3960 H       0  HOH0        0.0000
+      3 H          11.5470    8.8500    6.9600 H       0  HOH0        0.0000
+      4 M          10.0920   10.1310    9.5470 Du      1  HOH1        0.0000
+      5 O           9.3160    9.6510    9.8370 O.3     1  HOH1        0.0000
+      6 H          10.7430    9.4520    9.3730 H       1  HOH1        0.0000
+      7 H          11.8930    8.2960    7.5330 H       2  UNK2        0.0000
+      8 M          10.0750    9.9730    9.5630 Du      1  HOH1        0.0000
+@<TRIPOS>BOND
+     1     1     2    1
+     2     1     3    1
+     3     4     5    1
+     4     5     8    1
+     5     6     8    1
diff --git a/src/tests/files/opc/dimer.pdb b/src/tests/files/opc/dimer.pdb
@@ -0,0 +1,13 @@
+REMARK   1 CREATED WITH OPENMM 8.1, 2023-12-05
+CRYST1   93.604   93.604   93.604  90.00  90.00  90.00 P 1           1 
+HETATM    1  O   HOH A   1      11.960   8.353   7.666  1.00  0.00           O  
+HETATM    2  H1  HOH A   1      11.880   7.439   7.396  1.00  0.00           H  
+HETATM    3  H2  HOH A   1      11.547   8.850   6.960  1.00  0.00           H  
+HETATM    4 EP   HOH A   1      10.092  10.131   9.547  1.00  0.00          EP  
+TER       5      HOH A   1
+HETATM    6  O   HOH B   1       9.316   9.651   9.837  1.00  0.00           O  
+HETATM    7  H1  HOH B   1      10.743   9.452   9.373  1.00  0.00           H  
+HETATM    8  H2  HOH B   1      11.893   8.296   7.533  1.00  0.00           H  
+HETATM    9 EP   HOH B   1      10.075   9.973   9.563  1.00  0.00          EP  
+TER      10      HOH B   1
+END