From 218174a03b16b6642112752ba2fb7feec202876a Mon Sep 17 00:00:00 2001
From: Rodrigo Vargas Honorato <r.vargashonorato@uu.nl>
Date: Fri, 31 Jan 2025 11:00:06 +0100
Subject: [PATCH] Update toppar regex (#137)

* update toppar regex

* bump version
---
 dataset/dataset.go      | 4 +---
 dataset/dataset_test.go | 8 +++++++-
 main.go                 | 2 +-
 3 files changed, 9 insertions(+), 5 deletions(-)

diff --git a/dataset/dataset.go b/dataset/dataset.go
index beb7301..3111e5c 100644
--- a/dataset/dataset.go
+++ b/dataset/dataset.go
@@ -368,7 +368,6 @@ func LoadDataset(projectDir string, pdbList string, rsuf string, lsuf string, ss
 		// Find root and receptor/ligand names
 		match := rootRegex.FindStringSubmatch(basePath)
 		if len(match) == 0 {
-			glog.Info(fullPath)
 			// Neither receptor nor ligand, add to a list of PDBs
 			pdbArr = append(pdbArr, fullPath)
 			continue
@@ -448,7 +447,7 @@ func LoadDataset(projectDir string, pdbList string, rsuf string, lsuf string, ss
 			}
 
 			// Handle the Toppar
-			topparRegex := regexp.MustCompile(`(` + k + `)\w+\.(top|param)`)
+			topparRegex := regexp.MustCompile(`(` + k + `)_.*(top|param)`)
 			topparMatch := topparRegex.FindStringSubmatch(line)
 			if len(topparMatch) != 0 {
 				v.Toppar = append(v.Toppar, s.Text())
@@ -480,7 +479,6 @@ func LoadDataset(projectDir string, pdbList string, rsuf string, lsuf string, ss
 	for _, v := range m {
 		arr = append(arr, v)
 	}
-
 	return arr, nil
 }
 
diff --git a/dataset/dataset_test.go b/dataset/dataset_test.go
index a35b3d3..c0c5838 100644
--- a/dataset/dataset_test.go
+++ b/dataset/dataset_test.go
@@ -152,7 +152,9 @@ func TestLoadDataset(t *testing.T) {
 				"some/path/structure4_ambig.tbl\n"+
 				"some/path/structure4_unambig-rest.tbl\n"+
 				"some/path/structure4_ATP.top\n"+
+				"some/path/structure42_ATP.top\n"+
 				"some/path/structure4_ATP.param\n"+
+				"some/path/structure42_ATP.param\n"+
 				"some/path/structure5_r_u.pdb\n"+
 				"some/path/structure5_l_u.pdb\n"+
 				"some/path/structure5_target.pdb\n"+
@@ -181,7 +183,11 @@ func TestLoadDataset(t *testing.T) {
 				t.Errorf("Failed: Not all restraints were loaded")
 			}
 			if len(v.Toppar) != 2 {
-				t.Errorf("Failed: Not all toppar files were loaded")
+				if len(v.Toppar) > 2 {
+					t.Errorf("Failed: Too many toppar were loaded")
+				} else {
+					t.Errorf("Failed: Not all toppar files were loaded")
+				}
 			}
 		}
 		if v.ID == "structure3" {
diff --git a/main.go b/main.go
index 77acf8a..891d2a3 100644
--- a/main.go
+++ b/main.go
@@ -18,7 +18,7 @@ import (
 	"github.com/golang/glog"
 )
 
-const version = "v1.12.0"
+const version = "v1.12.1"
 
 func init() {
 	var versionPrint bool