void read_pdb(Model *model, const std::string file,
std::vector<std::string>& pdb_file_names,
std::vector<IMP::Particles>& particles_vec,
bool residue_level, bool heavy_atoms_only, int multi_model_pdb,
bool explicit_water) {
IMP::atom::Hierarchies mhds;
IMP::atom::PDBSelector* selector;
if (residue_level) // read CA only
selector = new IMP::atom::CAlphaPDBSelector();
else if (heavy_atoms_only) { // read without hydrogens
if (explicit_water)
selector = new IMP::atom::NonHydrogenPDBSelector();
else
selector = new IMP::atom::NonWaterNonHydrogenPDBSelector();
} else { // read with hydrogens
if (explicit_water)
selector = new IMP::atom::NonAlternativePDBSelector();
else
selector = new IMP::atom::NonWaterPDBSelector();
}
if (multi_model_pdb == 2) {
mhds = read_multimodel_pdb(file, model, selector, true);
} else {
if (multi_model_pdb == 3) {
IMP::atom::Hierarchy mhd =
IMP::atom::read_pdb(file, model, selector, false, true);
mhds.push_back(mhd);
} else {
IMP::atom::Hierarchy mhd =
IMP::atom::read_pdb(file, model, selector, true, true);
mhds.push_back(mhd);
}
}
for (unsigned int h_index = 0; h_index < mhds.size(); h_index++) {
IMP::ParticlesTemp ps =
get_by_type(mhds[h_index], IMP::atom::ATOM_TYPE);
if (ps.size() > 0) { // pdb file
std::string pdb_id = file;
if (mhds.size() > 1) {
pdb_id = trim_extension(file) + "_m" +
std::string(boost::lexical_cast<std::string>(h_index + 1)) +
".pdb";
}
pdb_file_names.push_back(pdb_id);
particles_vec.push_back(IMP::get_as<IMP::Particles>(ps));
if (mhds.size() > 1) {
IMP_LOG_TERSE(ps.size() << " atoms were read from PDB file " << file
<< " MODEL " << h_index + 1 << std::endl);
} else {
IMP_LOG_TERSE(ps.size() << " atoms were read from PDB file " << file
<< std::endl);
}
}
}
}
IMP::atom::Residue find_residue(const IMP::ParticlesTemp& residues,
int res_index, std::string chain) {
for(unsigned int i=0; i<residues.size(); i++) {
IMP::atom::Residue rd = IMP::atom::Residue(residues[i]);
if(rd.get_index() == res_index &&
IMP::atom::get_chain(rd).get_id() == chain) return rd;
}
std::cerr << "Residue not found " << res_index << chain << std::endl;
exit(0);
}
int main(int argc, char **argv)
{
// output arguments
for(int i=0; i<argc; i++) std::cerr << argv[i] << " "; std::cerr << std::endl;
int number_of_iterations = 100;
int number_of_nodes = 100;
int save_configuration_number = 10;
int number_of_models_in_pdb = 100;
int number_of_active_dofs = 0;
float radii_scaling = 0.5;
bool reset_angles = false;
std::string configuration_file;
std::string connect_chains_file;
po::options_description desc("Options");
desc.add_options()
("help", "PDB file and Rotatable Angles file")
("version", "Written by Dina Schneidman.")
("number_of_iterations,i", po::value<int>(&number_of_iterations)->default_value(100),
"number of iterations (default = 100)")
("number_of_nodes,n", po::value<int>(&number_of_nodes)->default_value(100),
"number of nodes (default = 100)")
("number_of_path_configurations_saved,p", po::value<int>(&save_configuration_number)->default_value(10),
"if the path between two nodes is feasible, each Nth configuration on the path will be added to the tree (default = 10?)")
("number_of_active_dofs,a", po::value<int>(&number_of_active_dofs)->default_value(0),
"for many dofs use this option with 10-50 dofs (default = 0)")
("radii_scaling,s", po::value<float>(&radii_scaling)->default_value(0.5),
"radii scaling parameter (0.5 < s < 1.0, default = 0.5)")
("reset_angles", "set initial values in rotatable angles to PI (default = false)")
("connect_chains_file,c",
po::value<std::string>(&connect_chains_file),
"connect chains into one rigid body by adding bonds between specified atoms")
("number_of_models_in_pdb,m", po::value<int>(&number_of_models_in_pdb)->default_value(100),
"number of models in output PDB files (default = 100)")
;
po::options_description hidden("Hidden options");
hidden.add_options()
("input-files", po::value< std::vector<std::string> >(),
"input PDB and rotatable angles files")
("target_configurations,t", po::value<std::string>(&configuration_file),
"target_configurations")
;
po::options_description cmdline_options;
cmdline_options.add(desc).add(hidden);
po::options_description visible("Usage: <pdb_file> <rotatable_angles_file>");
visible.add(desc);
po::positional_options_description p;
p.add("input-files", -1);
po::variables_map vm;
po::store(po::command_line_parser(argc,
argv).options(cmdline_options).positional(p).run(), vm);
po::notify(vm);
std::vector<std::string> files;
if(vm.count("input-files")) {
files = vm["input-files"].as< std::vector<std::string> >();
}
if(vm.count("help") || files.size() == 0) {
std::cout << visible << "\n";
return 0;
}
if(radii_scaling < 0.5 || radii_scaling > 1.0) {
std::cerr << "radii_scaling parameter outside allowed range" << radii_scaling << std::endl;
}
if(vm.count("reset_angles")) reset_angles=true;
std::string pdb_name = files[0];
std::string angle_file_name;
if(files.size() > 1) angle_file_name = files[1];
// read in the input protein
IMP::Pointer<IMP::Model> model = new IMP::Model();
std::cerr << "Starting reading pdb file " << pdb_name << std::endl;
IMP::atom::Hierarchy mhd =
IMP::atom::read_pdb(pdb_name, model,
new IMP::atom::NonWaterNonHydrogenPDBSelector(),
// don't add radii
true, true);
IMP::ParticlesTemp atoms = IMP::atom::get_by_type(mhd, IMP::atom::ATOM_TYPE);
IMP::ParticlesTemp residues = IMP::atom::get_by_type(mhd, IMP::atom::RESIDUE_TYPE);
const std::string topology_file_name = IMP::atom::get_data_path("top_heav.lib");
const std::string parameter_file_name = IMP::atom::get_data_path("par.lib");
std::ifstream test(topology_file_name.c_str());
if(!test) {
std::cerr << "Please provide topology file " << topology_file_name
<< std::endl;
exit(1);
}
std::ifstream test1(parameter_file_name.c_str());
if(!test1) {
std::cerr << "Please provide parameter file " << parameter_file_name
<< std::endl;
exit(1);
}
IMP::atom::CHARMMParameters* ff =
new IMP::atom::CHARMMParameters(topology_file_name, parameter_file_name);
IMP::Pointer<IMP::atom::CHARMMTopology> topology =
ff->create_topology(mhd);
// We don't want to add/remove any atoms, so we only add atom types
topology->apply_default_patches();
// topology->setup_hierarchy(mhd); //removes atoms
topology->add_atom_types(mhd);
IMP::ParticlesTemp bonds = topology->add_bonds(mhd);
// create phi/psi joints
IMP::atom::Residues flexible_residues;
std::vector<IMP::atom::Atoms> dihedral_angles;
if(angle_file_name.length()>0) {
read_angle_file(angle_file_name, residues, atoms,
flexible_residues, dihedral_angles);
} else {
flexible_residues = residues;
}
std::vector<IMP::atom::Atoms> connect_chains_atoms;
if(connect_chains_file.length() > 0) {
read_connect_chains_file(connect_chains_file, atoms, connect_chains_atoms);
for(unsigned i=0; i<connect_chains_atoms.size(); i++) {
IMP::atom::Bond bond = create_bond(connect_chains_atoms[i]);
if(bond != IMP::atom::Bond()) bonds.push_back(bond);
}
}
IMP::ParticlesTemp angles = ff->create_angles(bonds);
IMP::ParticlesTemp dihedrals = ff->create_dihedrals(bonds);
std::cerr << "# atoms " << atoms.size()
<< " # bonds " << bonds.size()
<< " # angles " << angles.size()
<< " # dihedrals " << dihedrals.size() << std::endl;
add_missing_bonds(atoms, bonds);
std::cerr << "# atoms " << atoms.size()
<< " # bonds " << bonds.size()
<< " # angles " << angles.size()
<< " # dihedrals " << dihedrals.size() << std::endl;
// add radius
ff->add_radii(mhd, radii_scaling);
// prepare exclusions list
IMP_NEW(IMP::atom::StereochemistryPairFilter, pair_filter, ());
pair_filter->set_bonds(bonds);
pair_filter->set_angles(angles);
pair_filter->set_dihedrals(dihedrals);
// close pair container
IMP_NEW(IMP::container::ListSingletonContainer, lsc, (atoms));
IMP_NEW(IMP::container::ClosePairContainer, cpc, (lsc, 15.0));
cpc->add_pair_filter(pair_filter);
IMP_NEW(IMP::core::SoftSpherePairScore, score,(1));
IMP_NEW(IMP::container::PairsRestraint, pr, (score, cpc));
// TODO: check why not working: should be much faster
//IMP::Pointer<IMP::Restraint> pr=
// IMP::container::create_restraint(score, cpc);
ProteinKinematics pk(mhd, flexible_residues, dihedral_angles);
std::cerr << "ProteinKinematics done" << std::endl;
DihedralAngleRevoluteJoints joints = pk.get_ordered_joints();
IMP_NEW(KinematicForestScoreState, kfss, (pk.get_kinematic_forest(),
pk.get_rigid_bodies(),
atoms));
model->add_score_state(kfss);
// create dofs
DOFs dofs;
for(unsigned int i=0; i<joints.size(); i++) {
std::cerr << "Angle = " << joints[i]->get_angle() << " " << 180 * joints[i]->get_angle()/IMP::algebra::PI << std::endl;
if(reset_angles) joints[i]->set_angle(IMP::algebra::PI);
IMP_NEW(DOF, dof, (joints[i]->get_angle(),
-IMP::algebra::PI,
IMP::algebra::PI,
IMP::algebra::PI/360));
dofs.push_back(dof);
}
DOFValues val(dofs);
if(reset_angles) {
kfss->do_before_evaluate();
for(unsigned int i=0; i<joints.size(); i++) {
std::cerr << "Angle = " << joints[i]->get_angle() << " " << 180 * joints[i]->get_angle()/IMP::algebra::PI << std::endl;
}
}
DirectionalDOF dd(dofs);
IMP_NEW(UniformBackboneSampler, ub_sampler, (joints, dofs));
IMP_NEW(PathLocalPlanner, planner, (model, ub_sampler, &dd,
save_configuration_number));
std::cerr << "Init RRT" << std::endl;
IMP_NEW(RRT, rrt, (model, ub_sampler, planner, dofs, number_of_iterations,
number_of_nodes, number_of_active_dofs));
rrt->set_scoring_function(pr);
std::cerr << "Start RRT run" << std::endl;
std::string filename = "node_begin.pdb";
IMP::atom::write_pdb(mhd, filename);
rrt->run();
std::cerr << "Done RRT " << rrt->get_DOFValues().size() << std::endl;
// output PDBs
std::ofstream *out = NULL;
int file_counter = 1;
int model_counter = 0;
std::vector<DOFValues> dof_values = rrt->get_DOFValues();
for(unsigned int i = 0; i<dof_values.size(); i++) {
ub_sampler->apply(dof_values[i]);
kfss->do_before_evaluate();
// open new file if needed
if(model_counter % number_of_models_in_pdb == 0) { // open new file
if(out !=NULL) out->close();
std::string file_name = "nodes" + std::string(boost::lexical_cast<std::string>(file_counter)) + ".pdb";
out = new std::ofstream(file_name.c_str());
file_counter++;
model_counter=0;
}
IMP::atom::write_pdb(mhd, *out, model_counter+1);
model_counter++;
}
out->close();
return 0;
}
int main(int argc, char **argv) {
// Parameters
po::variables_map vm = get_parameters(argc,argv);
// vector for options values
std::vector<str> opt;
// Read PDB
IMP_NEW(IMP::Model, smodel, ());
IMP::Pointer<atom::ATOMPDBSelector> ssel= new atom::ATOMPDBSelector();
// Read only first model
if(digest_parameter("i",vm,opt) == false) {
std::cout << "Input file not found or missing parameter." << std::endl;
exit(0);
}
atom::Hierarchy smh = atom::read_pdb(opt[0],smodel,ssel,true);
IMP::ParticlesTemp sps = core::get_leaves(smh);
// atom::add_radii(smh);
double resolution = vm["res"].as<double>();
IMP_NEW(em2d::SpiderImageReaderWriter, srw, ());
IMP_NEW(em::MRCReaderWriter, mrw, ());
// Generate a map
if(digest_parameter("map",vm,opt)) {
if( check_parameters(vm,"apix") == false) {
std::cerr << "The requested --map option is missing "
"additional parameters" << std::endl;
std::exit(0);
}
double apix= vm["apix"].as<double>();
str fn_map= vm["map"].as<str>();
std::cout << "Generating map ... " << fn_map << std::endl;
em::SampledDensityMap *map= new em::SampledDensityMap(sps,resolution,apix);
em::write_map(map,fn_map.c_str(),mrw);
}
// Project IMAGES
if( vm.count("proj_img")) {
if(check_parameters(vm,"np,apix,size_i,proj_dist,proj_params") == false) {
std::cerr << "--proj is missing additional parameters." << std::endl;
std::exit(0);
}
// Parameters
unsigned int np=vm["np"].as<unsigned int>();
double apix = vm["apix"].as<double>();
digest_parameter("size_i",vm,opt);
unsigned int cols = std::atoi(opt[0].c_str());
unsigned int rows =std::atoi(opt[1].c_str());
digest_parameter("proj_dist",vm,opt);
em2d::RegistrationResults registration_values=
get_registration_values(opt,np);
em2d::ProjectingOptions options( apix, resolution);
em2d::Images projections = em2d::get_projections(sps,
registration_values,
rows,
cols,
options);
// Normalize and add noise if requested
np = registration_values.size(); // for the case when the values are read
if(vm.count("SNR")) {
double SNR = vm["SNR"].as<double>();
for (unsigned int i=0;i<np;++i) {
em2d::do_normalize(projections[i]);
// Noise added of mean = 0 and stddev = stddev_signal / sqrt(SNR)
// As the image is normalized, stddev_signal is 1.0
em2d::add_noise(
projections[i]->get_data(),0.0,1./sqrt(SNR), "gaussian");
}
}
// Save projections and projection parameters
IMP::Strings proj_names;
if(digest_parameter("proj_names",vm,opt)) {
proj_names = em2d::read_selection_file(opt[0]);
} else {
proj_names = em2d::create_filenames(np,"proj","spi");
}
for (unsigned int i=0;i<np;++i) {
projections[i]->write(proj_names[i],srw);
}
if(digest_parameter("proj_params",vm,opt)) {
em2d::write_registration_results(opt[0],registration_values);
}
}
// Project PDBs
if(vm.count("proj_pdb")) {
IMP::String param_error = "More parameters are required with --proj_pdb\n";
IMP_USAGE_CHECK(check_parameters(vm,"np,proj_dist"),param_error);
// Parameters
unsigned int np=vm["np"].as<unsigned int>();
digest_parameter("proj_dist",vm,opt);
em2d::RegistrationResults registration_values=
get_registration_values(opt,np);
np = registration_values.size(); // for the case when the values are read
// Get coordinates
unsigned int n_atoms=sps.size();
alg::Vector3Ds pdb_atoms(n_atoms);
for (unsigned i=0;i<n_atoms;++i ) {
core::XYZ xyz(sps[i]);
pdb_atoms[i] = xyz.get_coordinates();
}
alg::Vector3D centroid = alg::get_centroid(pdb_atoms);
// Project
IMP::Strings proj_names;
if(vm.count("proj_names")) {
proj_names=em2d::read_selection_file(vm["proj_names"].as<IMP::String>());
} else {
proj_names = em2d::create_filenames(np,"proj","pdb");
}
for(unsigned int i=0;i<np;++i) {
// To project vectors here, the shift is understood a as translation
alg::Vector3D translation = registration_values[i].get_shift_3d();
alg::Rotation3D R = registration_values[i].get_rotation();
alg::Vector2Ds projected_points=
em2d::do_project_vectors(pdb_atoms,R,translation,centroid);
// Save projection
em2d::write_vectors_as_pdb(projected_points,proj_names[i]);
}
// Save projection parameters
if(digest_parameter("proj_params",vm,opt)) {
em2d::write_registration_results(opt[0],registration_values);
}
}
}