Skip shapeRegex matching if ssuf is empty (#141)

* add shape test

* dont match on empty `ssuf`

* add empty shape test

Author: rvhonorato

dataset/dataset.go

@@ -386,9 +386,11 @@ func LoadDataset(projectDir string, pdbList string, rsuf string, lsuf string, ss
 			ligand = fullPath
 		}
 
-		ShapeMatch := shapeRegex.MatchString(basePath)
-		if ShapeMatch {
-			shape = fullPath
+		if ssuf != "" {
+			ShapeMatch := shapeRegex.MatchString(basePath)
+			if ShapeMatch {
+				shape = fullPath
+			}
 		}
 
 		if entry, ok := m[root]; !ok {

dataset/dataset_test.go

@@ -160,17 +160,21 @@ func TestLoadDataset(t *testing.T) {
 				"some/path/structure5_target.pdb\n"+
 				"some/path/structure5something_r_u.pdb\n"+
 				"some/path/structure5something_l_u.pdb\n"+
-				"some/path/structure5something_target.pdb\n"), 0644)
+				"some/path/structure5something_target.pdb\n"+
+				"some/path/structure6_r_u.pdb\n"+
+				"some/path/structure6_l_u.pdb\n"+
+				"some/path/structure6_shape.pdb\n"), 0644)
+
 	defer os.Remove("pdb.list")
 
 	// Pass by loading a valid dataset
 
-	tArr, errData := LoadDataset(projectDir, "pdb.list", "_r_u", "_l_u", "")
+	tArr, errData := LoadDataset(projectDir, "pdb.list", "_r_u", "_l_u", "_shape")
 	if errData != nil {
 		t.Errorf("Failed to load dataset: %s", err.Error())
 	}
 
-	if len(tArr) != 6 {
+	if len(tArr) != 7 {
 		t.Errorf("Failed to load dataset: %d", len(tArr))
 	}
 
@@ -189,6 +193,9 @@ func TestLoadDataset(t *testing.T) {
 					t.Errorf("Failed: Not all toppar files were loaded")
 				}
 			}
+			if len(v.Shape) != 0 {
+				t.Errorf("Failed: Shape wrongly loaded")
+			}
 		}
 		if v.ID == "structure3" {
 			if len(v.Receptor) != 3 {
@@ -200,6 +207,23 @@ func TestLoadDataset(t *testing.T) {
 				t.Errorf("Failed: More than one miscpdb was loaded")
 			}
 		}
+		if v.ID == "structure6" {
+			if len(v.Shape) != 1 {
+				t.Errorf("Failed: Shape not identified")
+			}
+		}
+	}
+
+	// Pass by not loading an empty shape
+	tArr, errData = LoadDataset(projectDir, "pdb.list", "_r_u", "_l_u", "")
+	if errData != nil {
+		t.Errorf("Failed to load dataset: %s", err.Error())
+	}
+
+	for _, v := range tArr {
+		if len(v.Shape) != 0 {
+			t.Error("Failed: Shape wrongly loaded")
+		}
 	}
 
 	// Fail by loading a dataset with a wrong file