diff --git a/tools/molck/main.cc b/tools/molck/main.cc index bcc35ea548099feae7481c8ffa9fb1c0b8783a70..bf15761387c042f6c06dd59598d24c931a457be9 100644 --- a/tools/molck/main.cc +++ b/tools/molck/main.cc @@ -83,7 +83,22 @@ CompoundLibPtr load_compound_lib() void usage() { - std::cerr << "usage: molck file1.pdb [file2.pdb [...]]" << std::endl; + std::cerr << "usage: molck [options] file1.pdb [file2.pdb [...]]" << std::endl; + std::cerr << "options" << std::endl; + std::cerr << " --rm=<a>,<b> remove atoms and residues matching some criteria" << std::endl; + std::cerr << " zeroocc - Remove atoms with zero occupancy" << std::endl; + std::cerr << " hyd - Remove hydrogen atoms" << std::endl; + std::cerr << " oxt - Remove terminal oxygens" << std::endl; + std::cerr << " nonstd - Remove all residues not " << std::endl + << " one of the 20 standard amino acids" << std::endl; + std::cerr << " unk - Remove unknown atoms and atoms that " << std::endl + << " are not supposed to be part of a residue" << std::endl; + std::cerr << " --fix-ele clean up element column" << std::endl; + std::cerr << " --stdout write cleaned files to stdout" << std::endl; + std::cerr << " --color=auto|on|off " << std::endl + << " whether output should be colored" << std::endl; + std::cerr << " --map-nonstd maps modified residues back to the parent amino " << std::endl + << " acid, e.g. MSE -> MET, SEP -> SER." << std::endl; exit(0); } @@ -114,7 +129,7 @@ int main(int argc, char *argv[]) ("files", po::value< std::vector<String> >(), "input file(s)") ("stdout", "write cleaned structure to stdout") ("map-nonstd", "map non standard residues back to standard ones (e.g.: MSE->MET,SEP->SER,etc.)") - ("assign-elem", "insert element") + ("fix-ele", "insert element") ; po::positional_options_description p; p.add("files", -1); @@ -143,7 +158,7 @@ int main(int argc, char *argv[]) if (vm.count("map-nonstd")) { map_nonstd_res = true; } - if (vm.count("assign-elem")) { + if (vm.count("fix-ele")) { assign_elem = true; }