// -*- mode:c++;c-file-style:"k&r";c-basic-offset:2;tab-width:2;indent-tabs-mode:t;rm-trailing-spaces:t -*-

// insert_all_rotamers : Create & insert residue for each rotamer
void
dump_rotamers(
	pose::Pose& poseObj,
	rotamer_set::RotamerSetsOP rotsets,
	char * filename
	)
{
	using namespace ObjexxFCL;
	using namespace fmt;
	
	static std::string const chains( " ABCDEFGHIJKLMNOPQRSTUVWXYZ1234567890" );
	size_t atom_number = 0;
	std::ofstream out (filename, std::ofstream::out);

	// RotamerSet
	for(rotamer_set::FixbbRotamerSets::RotamerSetVector::const_iterator itRotSet=rotsets->begin();
			itRotSet != rotsets->end(); ++itRotSet ) {
		
		// Rotamer
		size_t rotid=0;
		for(rotamer_set::Rotamers::const_iterator itRot=(*itRotSet)->begin();
				itRot != (*itRotSet)->end(); ++itRot) {
			conformation::ResidueOP rsd = *itRot;
			// maximum chains			
			if(rsd->chain() >= chains.size()) {
				std::cout << "ERROR: dump_rotamers: Too many chains." << std::endl;
				return;
			}

			// maximum rots
			++rotid;			
			if(rotid >= chains.size()) { break; }
			
			// Write ATOM lines
			for ( size_t j=1; j<= rsd->natoms(); ++j ) {
				conformation::Atom const & atom( rsd->atom(j) );
				++atom_number;
				char const chain( chains[ rsd->chain() ] );
				out << "ATOM  " << I(5,atom_number) << ' ' << rsd->atom_name(j) << 
					chains[rotid] << rsd->name3() << ' ' << chain << I(4,rsd->seqpos() ) << "    " <<
					F(8,3,atom.xyz()(1)) <<
					F(8,3,atom.xyz()(2)) <<
					F(8,3,atom.xyz()(3)) <<
					F(6,2,1.0) << F(6,2,0.0) << '\n';
			}
		}
	}
}