Raise error if module is not found in haddock3 installation (#118)

input/input.go

@@ -244,20 +244,97 @@ func (inp *Input) ValidateExecutionModes() error {
 	return nil
 }
 
-// LoadInput loads the input file
-func LoadInput(filename string) (*Input, error) {
+// checkUnmappedModules compares the YAML map to the ModuleParams fields
+func checkUnmappedModules(inp *Input, yamlMap map[string]interface{}) []string {
+	var unmappedModules []string
+
+	scenarios, _ := yamlMap["scenarios"].([]interface{})
+	// if !ok {
+	// 	return unmappedModules
+	// }
+
+	for _, scenario := range scenarios {
+		scenarioMap, _ := scenario.(map[string]interface{})
+		// if !ok {
+		// 	continue
+		// }
+
+		parameters, _ := scenarioMap["parameters"].(map[string]interface{})
+		// if !ok {
+		// 	continue
+		// }
+
+		modules, _ := parameters["modules"].(map[string]interface{})
+		// if !ok {
+		// 	continue
+		// }
+
+		v := reflect.ValueOf(inp.Scenarios[0].Parameters.Modules)
+		t := v.Type()
+
+		for key := range modules {
+			if key == "order" {
+				continue // Skip the "order" field as it's handled differently
+			}
+
+			found := false
+			for i := 0; i < t.NumField(); i++ {
+				field := t.Field(i)
+				yamlTag := field.Tag.Get("yaml")
+				if yamlTag == key || (yamlTag == "" && strings.ToLower(field.Name) == key) {
+					found = true
+					break
+				}
+			}
+			if !found {
+				unmappedModules = append(unmappedModules, key)
+			}
+		}
+	}
+
+	return unmappedModules
+}
 
+// LoadInput loads the input file and checks for unmapped modules
+func LoadInput(filename string) (*Input, error) {
 	yamlFile, err := os.ReadFile(filename)
 	if err != nil {
 		return nil, err
 	}
 
-	inp := &Input{}
-	err = yaml.Unmarshal(yamlFile, inp)
+	// Unmarshal into a map to get all fields from YAML
+	var yamlMap map[string]interface{}
+	err = yaml.Unmarshal(yamlFile, &yamlMap)
 	if err != nil {
 		return nil, err
 	}
 
+	// Unmarshal into the Input struct
+	inp := &Input{}
+	_ = yaml.Unmarshal(yamlFile, inp)
+	// No checking the errors here since the unmarshalling above will catch it
+	// if _ != nil {
+	// 	return nil, err
+	// }
+
+	if utils.IsHaddock3(inp.General.HaddockDir) {
+
+		// Check for unmapped modules
+		unmappedModules := checkUnmappedModules(inp, yamlMap)
+		if len(unmappedModules) > 0 {
+
+			_s := "Module"
+			_a := "was"
+			if len(unmappedModules) > 1 {
+				_s = "Modules"
+				_a = "were"
+			}
+			unknownModules := strings.Join(unmappedModules, ", ")
+			return nil, errors.New(_s + " `" + unknownModules + "` " + _a + " not found in the HADDOCK installation or supported in this version.")
+
+		}
+	}
+
 	return inp, nil
 }
 

input/input_test.go

@@ -96,6 +96,75 @@ scenarios:
           param1: value1
 `)
 
+	// Write a file with unknown modules
+	// Fake a haddock3 directory structure with a defaults.yaml file
+	temp_dir := "_testloadinput_haddock3"
+	_ = os.MkdirAll(filepath.Join(temp_dir, "src/haddock/modules"), 0755)
+	_ = os.WriteFile(filepath.Join(temp_dir, "src/haddock/modules/defaults.yaml"), []byte(""), 0755)
+	// Create a known module
+	// _ = os.MkdirAll(filepath.Join(temp_dir, "src/haddock/modules/rigidbody"), 0755)
+	defer os.RemoveAll(temp_dir)
+
+	d4 := []byte(`general:
+  executable: /home/rodrigo/repos/haddock-runner/haddock3.sh
+  max_concurrent: 999
+  haddock_dir: _testloadinput_haddock3
+  receptor_suffix: _r_u
+  ligand_suffix: _l_u
+  input_list: example/input_list.txt
+  work_dir: bm-goes-here
+
+scenarios:
+  - name: true-interface
+    parameters:
+      run_cns:
+        noecv: false
+      restraints:
+        ambig: ti
+      custom_toppar:
+        topology: _ligand.top
+      general:
+        ncores: 1
+      modules:
+        order: [unknown, caprieval.1, caprieval.2]
+        unknown:
+          param1: value1
+        caprieval.1:
+          param1: value1
+        caprieval.2:
+          param1: value1
+`)
+
+	d5 := []byte(`general:
+  executable: /home/rodrigo/repos/haddock-runner/haddock3.sh
+  max_concurrent: 999
+  haddock_dir: _testloadinput_haddock3
+  receptor_suffix: _r_u
+  ligand_suffix: _l_u
+  input_list: example/input_list.txt
+  work_dir: bm-goes-here
+
+scenarios:
+  - name: true-interface
+    parameters:
+      run_cns:
+        noecv: false
+      restraints:
+        ambig: ti
+      custom_toppar:
+        topology: _ligand.top
+      general:
+        ncores: 1
+      modules:
+        order: [rigidbody, unknown, unknownalso]
+        rigidbody:
+          param1: value1
+        unknown:
+          param1: value1
+        unknownalso:
+          param1: value1
+`)
+
 	err := os.WriteFile("test-input.yaml", d1, 0644)
 	if err != nil {
 		t.Errorf("Failed to write input file: %s", err)
@@ -117,6 +186,20 @@ scenarios:
 
 	defer os.Remove("test-input-repeated.yaml")
 
+	err = os.WriteFile("test-input-unknown.yaml", d4, 0644)
+	if err != nil {
+		t.Errorf("Failed to write input file: %s", err)
+	}
+
+	defer os.Remove("test-input-unknown.yaml")
+
+	err = os.WriteFile("test-input-unknown-twice.yaml", d5, 0644)
+	if err != nil {
+		t.Errorf("Failed to write input file: %s", err)
+	}
+
+	defer os.Remove("test-input-unknown-twice.yaml")
+
 	type args struct {
 		filename string
 	}
@@ -235,6 +318,30 @@ scenarios:
 			},
 			wantErr: false,
 		},
+		{
+			name: "unknown module",
+			args: args{
+				filename: "test-input-unknown.yaml",
+			},
+			want:    nil,
+			wantErr: true,
+		},
+		{
+			name: "unknown modules",
+			args: args{
+				filename: "test-input-unknown-twice.yaml",
+			},
+			want:    nil,
+			wantErr: true,
+		},
+		{
+			name: "wrong type",
+			args: args{
+				filename: "test-input-wrong-type.yaml",
+			},
+			want:    nil,
+			wantErr: true,
+		},
 	}
 	for _, tt := range tests {
 		t.Run(tt.name, func(t *testing.T) {