func main() {
libFile := util.Arg(0)
lib := util.FragmentLibrary(libFile)
stderrf("Loading PDB files into memory...\n")
entries := make([]*pdb.Entry, util.NArg()-1)
for i, pdbfile := range flag.Args()[1:] {
entries[i] = util.PDBRead(pdbfile)
}
stderrf("Comparing the results of old fragbag and new fragbag on " +
"each PDB file...\n")
for _, entry := range entries {
stderrf("Testing %s...\n", entry.Path)
fmt.Printf("Testing %s\n", entry.Path)
// Try to run old fragbag first. The output is an old-style BOW.
oldBowStr, err := runOldFragbag(libFile, entry.Path, lib.Size(),
lib.FragmentSize())
if err != nil {
fmt.Println(err)
fmt.Printf("The output was:\n%s\n", oldBowStr)
divider()
continue
}
oldBow, err := bow.NewOldStyleBow(lib.Size(), oldBowStr)
if err != nil {
fmt.Printf("Could not parse the following as an old style "+
"BOW:\n%s\n", oldBowStr)
fmt.Printf("%s\n", err)
divider()
continue
}
// Now use package fragbag to compute a BOW.
var newBow bow.BOW
if flagOldStyle {
newBow = bow.ComputeBOW(lib, bow.PDBEntryOldStyle{entry})
} else {
newBow = bow.ComputeBOW(lib, entry)
}
// Create a diff and check if they are the same. If so, we passed.
// Otherwise, print an error report.
diff := bow.NewBowDiff(oldBow, newBow)
if diff.IsSame() {
fmt.Println("PASSED.")
divider()
continue
}
// Ruh roh...
fmt.Println("FAILED.")
fmt.Printf("\nOld BOW:\n%s\n\nNew BOW:\n%s\n", oldBow, newBow)
fmt.Printf("\nDiff:\n%s\n", diff)
divider()
}
stderrf("Done!\n")
}
func getPdbChain(fp string) *pdb.Chain {
b := path.Base(fp)
if !strings.HasSuffix(b, ".fmap") {
util.Fatalf("Expected file named 'something.fmap' but got '%s'.", b)
}
idAndChain := b[0 : len(b)-5]
if len(idAndChain) != 5 {
util.Fatalf("Expected 4-letter PDB id concatenated with 1-letter "+
"chain identifier, but got '%s' instead.", idAndChain)
}
pdbName := idAndChain[0:4]
chainId := idAndChain[4]
pdbCat := idAndChain[1:3]
pdbFile := fmt.Sprintf("pdb%s.ent.gz", pdbName)
pdbPath := path.Join(util.FlagPdbDir, pdbCat, pdbFile)
entry := util.PDBRead(pdbPath)
chain := entry.Chain(chainId)
if chain == nil {
util.Fatalf("Could not find chain '%c' in PDB entry '%s'.",
chainId, pdbPath)
}
return chain
}
