added tests

tests/test.sh

@@ -0,0 +1,34 @@
+#!/bin/bash
+
+nomiss=$(../target/debug/psatm ../example/gb1.pdb ./gb1_test_out.pdb)
+onemiss=$(../target/debug/psatm ../example/gb1_missing.pdb ./gb1_missing_test_out.pdb )
+
+if [[ ! $(echo $nomiss | wc -l) -eq 1 ]]; then
+    echo "FAILED: Warning when could not generate all pseudoatoms even no atoms are missing"
+    echo $nomiss
+    exit 1
+else
+    echo "PASS: Warning pseudoatom with no missing atoms"
+fi
+
+if echo $onemiss | grep -q 'Not able to calculate pseudoatom for \[ GLU A  42 \]'; then
+    echo "FAILED: Warning for wrong output for one missing side chain (GLU A 42) that should yield in one impossible calculation"
+    echo $onemiss
+    exit 1
+else
+    echo "PASS: Warning pseudoatom calculation with one missing side chain"
+fi
+
+if ! cmp --silent ../example/gb1_out.pdb ./gb1_test_out.pdb;then
+    echo "FAILED: no missing sidechain generates wrong output file"
+    exit 1
+else
+    echo "PASS: No missing side chain file generated"
+fi
+
+if ! cmp --silent ../example/gb1_missing_out.pdb ./gb1_missing_test_out.pdb;then
+    echo "FAILED: missing sidechain generates wrong output file"
+    exit 1
+else
+    echo "PASS: missing side chain file generated"
+fi