3 __doc__ =
"Calculate RMSD between a model and the reference."
6 from IMP
import ArgumentParser
11 This program calculates the RMSD between modeled cyclic symmetric complexes and
12 the reference structure. The RMSD and cross correlation of each complex is
13 written into a file called rmsd.output.
15 Notice: no structural alignment is performed!"""
17 p = ArgumentParser(description=desc)
18 p.add_argument(
"--vec", dest=
"vec", default=
"", metavar=
"FILE",
19 help=
"output the RMSDs as a vector into the named "
21 p.add_argument(
"--start", dest=
"start", default=0, type=int,
22 help=
"first model in transformations file to compare "
23 "with the reference (by default, model 0)")
24 p.add_argument(
"--end", dest=
"end", default=-1, type=int,
25 help=
"last model in transformations file to compare "
26 "with the reference (by default, the final model)")
27 p.add_argument(
"param_file", help=
"parameter file name")
28 p.add_argument(
"trans_file", help=
"transformations file name")
29 p.add_argument(
"ref_pdb", help=
"reference PDB file name")
38 args.trans_file, args.ref_pdb,
41 open(args.vec,
'w').write(
" ".join([
'%f' % x
for x
in rmsds]))
44 if __name__ ==
'__main__':
Floats get_rmsd_for_models(const std::string param_filename, const std::string trans_filename, const std::string ref_filename, int start_model=0, int end_model=-1)
Generate cyclic atomic structures using cryo-electron microscopy data.
void set_log_level(LogLevel l)
Set the current global log level.