func coords(num int, atomRecords []byte) []structure.Coords {
r := bytes.NewReader(atomRecords)
name := fmt.Sprintf("fragment %d", num)
entry, err := pdb.Read(r, name)
util.Assert(err, "Fragment contents could not be read in PDB format")
atoms := entry.OneChain().CaAtoms()
if len(atoms) == 0 {
util.Fatalf("Fragment %d has no ATOM coordinates.", num)
}
return atoms
}
func BenchmarkReadPDB(b *testing.B) {
if len(flagPdbFile) == 0 {
return
}
r := gzReader(flagPdbFile)
bs, err := ioutil.ReadAll(r)
if err != nil {
log.Fatal(err)
}
b.ResetTimer()
for i := 0; i < b.N; i++ {
if e, err := pdb.Read(bytes.NewReader(bs), flagPdbFile); err != nil {
log.Fatal(err)
} else {
for _, chain := range e.Chains {
chain.SequenceCaAtoms()
}
}
}
}
