diff --git a/dataset/dataset.go b/dataset/dataset.go index 435edde..ea32f9b 100644 --- a/dataset/dataset.go +++ b/dataset/dataset.go @@ -444,7 +444,7 @@ func LoadDataset(projectDir string, pdbList string, rsuf string, lsuf string) ([ line := s.Text() for k, v := range m { // Handle the restraints - tblRegex := regexp.MustCompile(`(` + k + `).*tbl`) + tblRegex := regexp.MustCompile(`(` + k + `)_.*tbl`) tblMatch := tblRegex.FindStringSubmatch(filepath.Base(line)) if len(tblMatch) != 0 { v.Restraints = append(v.Restraints, s.Text()) @@ -461,6 +461,13 @@ func LoadDataset(projectDir string, pdbList string, rsuf string, lsuf string) ([ } } + // Check if there is a target without a restraint and display a warning + for _, v := range m { + if len(v.Restraints) == 0 { + glog.Warning("Target " + v.ID + " does not have restraints!") + } + } + // Add the misc PDBs for _, pdb := range pdbArr { for k, v := range m {