check if modules in the order field are defined as modules and vice-versa (#163)

* check if modules in the `order` field are defined

* improve check logic

* dont ignore empty modules

* add test for module with no parameters

* cleaning

* update `example_haddock30.yml`

* improve error message

* bump version

Author: rvhonorato

dataset/dataset.go

@@ -184,6 +184,11 @@ func (t *Target) WriteRunParamStub(projectDir string, haddockDir string) (string
 //   - Creates the `run.toml` file
 func (t *Target) SetupHaddock3Scenario(wd string, s input.Scenario) (runner.Job, error) {
 	glog.Info("Preparing : " + s.Name)
+
+	if err := s.Parameters.Modules.ValidateOrder(); err != nil {
+		return runner.Job{}, errors.New("Validation error: " + err.Error())
+	}
+
 	sPath := filepath.Join(wd, t.ID, "scenario-"+s.Name)
 	dataPath := filepath.Join(wd, t.ID, "data")
 	_ = os.MkdirAll(sPath, 0755)

dataset/dataset_test.go

@@ -616,6 +616,30 @@ func TestSetupHaddock3Scenario(t *testing.T) {
 	if err == nil {
 		t.Errorf("Failed to detect wrong scenario")
 	}
+
+	// Fail to setup a scenario in which modules defined in the `order` are not defined
+	inp.Scenarios = []input.Scenario{
+		{
+			Name: "scenario1",
+			Parameters: input.ParametersStruct{
+				Modules: input.ModuleParams{
+					Order: []string{"topoaa"},
+					Topoaa: map[string]any{
+						"some-param": "some-value",
+					},
+					Rigidbody: map[string]any{
+						"ambig_fname": "_ti",
+					},
+				},
+			},
+		},
+	}
+	s = inp.Scenarios[0]
+	j, err = target.SetupHaddock3Scenario(wd, s)
+	if err == nil {
+		t.Errorf("Failed to identify missing module")
+	}
+	// Fail to setup a scenarion in which modules defined in the parameters are not in the order
 }
 
 func TestTarget_SetupHaddock24Scenario(t *testing.T) {

example/example_haddock30.yml

@@ -1,7 +1,7 @@
 general:
   executable: /home/rodrigo/repos/haddock-runner/example/haddock3.sh
   max_concurrent: 4
-  haddock_dir: /opt/haddock3
+  haddock_dir: /home/rodrigo/repos/haddock3
   receptor_suffix: _r_u
   ligand_suffix: _l_u
   input_list: /home/rodrigo/repos/haddock-runner/example/docking/input_list.txt
@@ -35,7 +35,7 @@ scenarios:
           unambig_fname: _unambig.tbl
           ligand_top_fname: _ligand.top
           ligand_param_fname: _ligand.param
-        emref: ~
+        emref: {}
         caprieval:
           reference_fname: _ref.pdb