diff --git a/test/data/sugar.json b/test/data/sugar.json new file mode 100644 index 0000000000000000000000000000000000000000..0e86d5ce2091016a6c52b7432d0d8c884d11ccf8 --- /dev/null +++ b/test/data/sugar.json @@ -0,0 +1,30 @@ +{ + "include":[], + "molecules":{ + "SOL":{ + "beads":[ + {"name":"W", "type":"P4", "atoms":["OW", "HW1", "HW2"]} + ], + "bonds":[] + }, + + "ALLA":{ + "beads":[ + {"name":"C1", "type":"P3", "atoms":["C1", "O1"]}, + {"name":"C2", "type":"P3", "atoms":["C2", "O2"]}, + {"name":"C3", "type":"P3", "atoms":["C3", "O3"]}, + {"name":"C4", "type":"P3", "atoms":["C4", "O4"]}, + {"name":"C5", "type":"P2", "atoms":["C5", "C6", "O6"]}, + {"name":"O5", "type":"P4", "atoms":["O5"]} + ], + "bonds":[ + ["C1", "C2"], + ["C2", "C3"], + ["C3", "C4"], + ["C4", "C5"], + ["C5", "O5"], + ["O5", "C1"] + ] + } + } +}