void MolecularDynamicsMover::do_reject() {
IMP_OBJECT_LOG;
ParticlesTemp ps = md_->get_simulation_particles();
unsigned nparts = ps.size();
IMP_USAGE_CHECK(coordinates_.size() == ps.size(),
"The list of particles that move has been changed!");
IMP_USAGE_CHECK(velocities_.size() == ps.size(),
"The list of particles that move has been changed!");
for (unsigned i = 0; i < nparts; i++) {
bool isnuisance = Nuisance::get_is_setup(ps[i]);
bool isxyz = core::XYZ::get_is_setup(ps[i]);
IMP_USAGE_CHECK(isnuisance || isxyz,
"Particle " << ps[i] << " is neither nuisance nor xyz!");
if (isnuisance) {
IMP_USAGE_CHECK(coordinates_[i].size() == 1,
"wrong size for coordinates_[" << i << "] !");
IMP_USAGE_CHECK(velocities_[i].size() == 1, "wrong size for velocities_["
<< i << "] !");
Nuisance(ps[i]).set_nuisance(coordinates_[i][0]);
ps[i]->set_value(FloatKey("vel"), velocities_[i][0]);
}
if (isxyz) {
IMP_USAGE_CHECK(coordinates_[i].size() == 3,
"wrong size for coordinates_[" << i << "] !");
IMP_USAGE_CHECK(velocities_[i].size() == 3, "wrong size for velocities_["
<< i << "] !");
core::XYZ(ps[i]).set_coordinate(0, coordinates_[i][0]);
core::XYZ(ps[i]).set_coordinate(1, coordinates_[i][1]);
core::XYZ(ps[i]).set_coordinate(2, coordinates_[i][2]);
ps[i]->set_value(FloatKey("vx"), velocities_[i][0]);
ps[i]->set_value(FloatKey("vy"), velocities_[i][1]);
ps[i]->set_value(FloatKey("vz"), velocities_[i][2]);
}
}
}
display::Geometries create_blame_geometries(const RestraintsTemp &rs,
const ParticlesTemp &ps,
double max, std::string name) {
IMP_FUNCTION_LOG;
FloatKey key("blame temporary key");
assign_blame(rs, ps, key);
if (max == NO_MAX) {
max = -NO_MAX;
for (unsigned int i = 0; i < ps.size(); ++i) {
max = std::max(ps[i]->get_value(key), max);
}
IMP_LOG_TERSE("Maximum blame value is " << max << std::endl);
}
display::Geometries ret;
for (unsigned int i = 0; i < ps.size(); ++i) {
double colorv;
if (max == 0) {
colorv = 0;
} else {
colorv =
display::get_linear_color_map_value(0, max, ps[i]->get_value(key));
}
display::Color c = display::get_hot_color(colorv);
IMP_NEW(XYZRGeometry, g, (ps[i]));
if (!name.empty()) {
g->set_name(name);
}
g->set_color(c);
ret.push_back(g);
}
return ret;
}
/* Return all particles whose attributes are read by the restraints. To
do this, ask the pair score what particles it uses.*/
ModelObjectsTemp SigmoidRestraintSphere::do_get_inputs() const
{
ParticlesTemp ret;
ret.push_back(get_model()->get_particle(p1_));
ret.push_back(get_model()->get_particle(p2_));
return ret;
}
ParticlesTemp
CoreCloseBipartitePairContainer::get_all_possible_particles() const {
ParticlesTemp ret = sc_[0]->get_particles();
ParticlesTemp ret1= sc_[1]->get_particles();
ret.insert(ret.end(), ret1.begin(), ret1.end());
return ret;
}
IMPCORE_BEGIN_NAMESPACE
MoveStatisticsScoreState::MoveStatisticsScoreState(
const ParticlesTemp &ps)
: ScoreState(ps[0]->get_model(), "MoveStatisticsScoreState%1%"),
ps_(ps.begin(), ps.end()) {
reset();
}
double get_radius_of_gyration(const ParticlesTemp& ps) {
IMP_USAGE_CHECK(ps.size() > 0, "No particles provided");
bool mass = Mass::get_is_setup(ps[0]);
bool radii = core::XYZR::get_is_setup(ps[0]);
algebra::Vector3D cm(0, 0, 0);
double total = 0;
for (unsigned int i = 0; i < ps.size(); ++i) {
double weight = get_weight(mass, radii, ps[i]);
total += weight;
cm += core::XYZ(ps[i]).get_coordinates() * weight;
}
cm /= total;
double ret = 0;
for (unsigned int i = 0; i < ps.size(); ++i) {
double c;
if (radii) {
c = .6 * square(core::XYZR(ps[i]).get_radius());
} else {
c = 0;
}
double d = get_squared_distance(core::XYZ(ps[i]).get_coordinates(), cm);
ret += get_weight(mass, radii, ps[i]) * (d + c);
}
return std::sqrt(ret / total);
}
void destroy(Hierarchy d) {
ParticlesTemp all;
//core::Hierarchy h=d;
core::gather(d, True(), std::back_inserter(all));
for (unsigned int i=0; i< all.size(); ++i) {
if (Bonded::particle_is_instance(all[i])) {
Bonded b(all[i]);
while (b.get_number_of_bonds() > 0) {
destroy_bond(b.get_bond(b.get_number_of_bonds()-1));
}
}
Hierarchy hc(all[i]);
while (hc.get_number_of_children() > 0) {
hc.remove_child(hc.get_child(hc.get_number_of_children()-1));
}
}
// If this Hierarchy has a parent, remove the relationship
Hierarchy parent = d.get_parent();
if (parent) {
parent.remove_child(d);
}
for (unsigned int i=0; i< all.size(); ++i) {
all[i]->get_model()->remove_particle(all[i]);
}
}
void assign_blame(const RestraintsTemp &rs,
const ParticlesTemp &ps, FloatKey attribute) {
IMP_FUNCTION_LOG;
for (unsigned int i = 0; i < ps.size(); ++i) {
if (ps[i]->has_attribute(attribute)) {
ps[i]->set_value(attribute, 0);
} else {
ps[i]->add_attribute(attribute, 0, false);
}
}
Restraints drs;
for (unsigned int i = 0; i < rs.size(); ++i) {
Pointer<Restraint> rd = rs[i]->create_decomposition();
if (rd) {
drs.push_back(rd);
}
}
IMP_NEW(RestraintsScoringFunction, rsf, (drs));
rsf->evaluate(false);
DependencyGraph dg = get_dependency_graph(IMP::internal::get_model(rs));
// attempt to get around boost/gcc bug and the most vexing parse
DependencyGraphVertexIndex dgi((IMP::get_vertex_index(dg)));
ControlledBy controlled_by;
for (unsigned int i = 0; i < ps.size(); ++i) {
ParticlesTemp cps = get_dependent_particles(ps[i], ps, dg, dgi);
IMP_INTERNAL_CHECK(cps.size() > 0, "No dependent particles for " << ps[i]);
for (unsigned int j = 0; j < cps.size(); ++j) {
controlled_by[cps[j]] = ps[i];
}
}
for (unsigned int i = 0; i < drs.size(); ++i) {
distribute_blame(drs[i], controlled_by, attribute, 1.0);
}
}
void MolecularDynamicsMover::save_coordinates() {
IMP_OBJECT_LOG;
ParticlesTemp ps = md_->get_simulation_particles();
unsigned nparts = ps.size();
coordinates_.clear();
coordinates_.reserve(nparts);
velocities_.clear();
velocities_.reserve(nparts);
for (unsigned i = 0; i < nparts; i++) {
bool isnuisance = Nuisance::get_is_setup(ps[i]);
bool isxyz = core::XYZ::get_is_setup(ps[i]);
IMP_USAGE_CHECK(isnuisance || isxyz,
"Particle " << ps[i] << " is neither nuisance nor xyz!");
if (isnuisance) {
std::vector<double> x(1, Nuisance(ps[i]).get_nuisance());
coordinates_.push_back(x);
std::vector<double> v(1, ps[i]->get_value(FloatKey("vel")));
velocities_.push_back(v);
}
if (isxyz) {
std::vector<double> coords;
core::XYZ d(ps[i]);
coords.push_back(d.get_coordinate(0));
coords.push_back(d.get_coordinate(1));
coords.push_back(d.get_coordinate(2));
coordinates_.push_back(coords);
std::vector<double> v;
v.push_back(ps[i]->get_value(FloatKey("vx")));
v.push_back(ps[i]->get_value(FloatKey("vy")));
v.push_back(ps[i]->get_value(FloatKey("vz")));
velocities_.push_back(v);
}
}
}
InteractionGraph get_interaction_graph(ScoringFunctionAdaptor rsi,
const ParticlesTemp &ps) {
if (ps.empty()) return InteractionGraph();
InteractionGraph ret(ps.size());
Restraints rs =
create_decomposition(rsi->create_restraints());
// Model *m= ps[0]->get_model();
boost::unordered_map<ModelObject *, int> map;
InteractionGraphVertexName pm = boost::get(boost::vertex_name, ret);
DependencyGraph dg = get_dependency_graph(ps[0]->get_model());
DependencyGraphVertexIndex index = IMP::get_vertex_index(dg);
/*IMP_IF_LOG(VERBOSE) {
IMP_LOG_VERBOSE( "dependency graph is \n");
IMP::internal::show_as_graphviz(dg, std::cout);
}*/
for (unsigned int i = 0; i < ps.size(); ++i) {
ParticlesTemp t = get_dependent_particles(
ps[i], ParticlesTemp(ps.begin(), ps.end()), dg, index);
for (unsigned int j = 0; j < t.size(); ++j) {
IMP_USAGE_CHECK(map.find(t[j]) == map.end(),
"Currently particles which depend on more "
<< "than one particle "
<< "from the input set are not supported."
<< " Particle \"" << t[j]->get_name()
<< "\" depends on \"" << ps[i]->get_name()
<< "\" and \""
<< ps[map.find(t[j])->second]->get_name() << "\"");
map[t[j]] = i;
}
IMP_IF_LOG(VERBOSE) {
IMP_LOG_VERBOSE("Particle \"" << ps[i]->get_name() << "\" controls ");
for (unsigned int i = 0; i < t.size(); ++i) {
IMP_LOG_VERBOSE("\"" << t[i]->get_name() << "\" ");
}
IMP_LOG_VERBOSE(std::endl);
}
pm[i] = ps[i];
}
IMP::Restraints all_rs = IMP::get_restraints(rs);
for (Restraints::const_iterator it = all_rs.begin();
it != all_rs.end(); ++it) {
ModelObjectsTemp pl = (*it)->get_inputs();
add_edges(ps, pl, map, *it, ret);
}
/* Make sure that composite score states (eg the normalizer for
rigid body rotations) don't induce interactions among unconnected
particles.*/
ScoreStatesTemp ss = get_required_score_states(rs);
for (ScoreStatesTemp::const_iterator it = ss.begin(); it != ss.end(); ++it) {
ModelObjectsTemps interactions = (*it)->get_interactions();
for (unsigned int i = 0; i < interactions.size(); ++i) {
add_edges(ps, interactions[i], map, *it, ret);
}
}
IMP_INTERNAL_CHECK(boost::num_vertices(ret) == ps.size(),
"Wrong number of vertices " << boost::num_vertices(ret)
<< " vs " << ps.size());
return ret;
}
ModelObjectsTemp NOERestraint::do_get_inputs() const {
ParticlesTemp ret;
ret.push_back(p0_);
ret.push_back(p1_);
ret.push_back(sigma_);
ret.push_back(gamma_);
return ret;
}
const ParticlesTemp
FixedRefiner::get_refined(Particle *) const
{
ParticlesTemp ps;
for(unsigned int i=0; i < pis_.size(); i++){
ps.push_back(m_->get_particle(pis_[i]));
}
return ps;
}
ParticlesTemp RadiusOfGyrationRestraint::get_input_particles() const
{
ParticlesTemp pt;
for (ParticleConstIterator it= particles_begin();
it != particles_end(); ++it) {
pt.push_back(*it);
}
return pt;
}
ParticlesTemp
GaussianProcessInterpolationRestraintSparse::get_input_particles() const
{
ParticlesTemp ret;
ParticlesTemp ret1 = gpi_->mean_function_->get_input_particles();
ret.insert(ret.end(),ret1.begin(),ret1.end());
ParticlesTemp ret2 = gpi_->covariance_function_->get_input_particles();
ret.insert(ret.end(),ret2.begin(),ret2.end());
return ret;
}
IMPATOM_BEGIN_NAMESPACE
RemoveRigidMotionOptimizerState::RemoveRigidMotionOptimizerState(
const ParticlesTemp &pis, unsigned skip_steps) :
pis_(pis.begin(), pis.end()), skip_steps_(skip_steps),
call_number_(0)
{
vs_[0] = FloatKey("vx");
vs_[1] = FloatKey("vy");
vs_[2] = FloatKey("vz");
}
base::Vector<char>
write_particles_to_buffer(const ParticlesTemp &particles,
const FloatKeys &keys) {
if (particles.empty() || keys.empty()) {
return base::Vector<char>();
}
unsigned int size= particles.size()*keys.size()*sizeof(double);
base::Vector<char> ret(size);
write_particles_to_buffer(particles, keys, &ret.front(), size);
return ret;
}
const ParticlesTemp RigidLeavesRefiner::get_refined(Particle *p) const {
ParticlesTemp members = core::RigidBody(p).get_rigid_members();
ParticlesTemp ret;
for (ParticlesTemp::const_iterator it = members.begin(); it != members.end();
++it) {
if (atom::Hierarchy::get_is_setup(*it)
&& atom::Hierarchy(*it).get_number_of_children() == 0) {
ret.push_back(*it);
}
}
return ret;
}
float get_actual_radius_of_gyration(ParticlesTemp ps) {
algebra::Vector3D cm(0,0,0);
for (unsigned int i=0; i< ps.size(); ++i) {
cm+= core::XYZ(ps[i]).get_coordinates();
}
cm/=ps.size();
double ret=0;
for (unsigned int i=0; i < ps.size(); ++i) {
double d= get_distance(core::XYZ(ps[i]).get_coordinates(),cm);
ret+= d;
}
return ret/ps.size();
}
ParticlesTemp get_output_particles(const ModelObjectsTemp &mo) {
ParticlesTemp ret;
for (unsigned int i = 0; i < mo.size(); ++i) {
ModelObject *o = mo[i];
Particle *p = dynamic_cast<Particle *>(o);
if (p)
ret.push_back(p);
else {
ret += get_output_particles(o->get_inputs());
}
}
return ret;
}
void DerivativesToRefined
::apply(Particle *p,
DerivativeAccumulator &da) const
{
ParticlesTemp ps = refiner_->get_refined(p);
for (unsigned int i=0; i< ps.size(); ++i) {
for (unsigned int j=0; j< ks_.size(); ++j) {
Float f= p->get_derivative(ks_[j]);
ps[i]->add_to_derivative(ks_[j], f, da);
}
}
}
IMPEM_BEGIN_NAMESPACE
FitRestraint::FitRestraint(
ParticlesTemp ps,
DensityMap *em_map,
FloatPair norm_factors,
FloatKey weight_key,
float scale,
bool use_rigid_bodies,
KernelType kt
): Restraint(IMP::internal::get_model(ps),
"Fit restraint"),kt_(kt)
{
use_rigid_bodies_=use_rigid_bodies;
IMP_LOG(TERSE,"Load fit restraint with the following input:"<<
"number of particles:"<<ps.size()<<" scale:"<<scale<<
"\n");
// special_treatment_of_particles_outside_of_density_=
// special_treatment_of_particles_outside_of_density;
target_dens_map_ = em_map;
weight_key_=weight_key;
norm_factors_=norm_factors;
IMP_IF_CHECK(USAGE) {
for (unsigned int i=0; i< ps.size(); ++i) {
IMP_USAGE_CHECK(core::XYZR::particle_is_instance(ps[i]),
"Particle " << ps[i]->get_name()
<< " is not XYZR"
<< std::endl);
IMP_USAGE_CHECK(ps[i]->has_attribute(weight_key),
"Particle " << ps[i]->get_name()
<< " is missing the mass "<< weight_key
<< std::endl);
}
}
scalefac_ = scale;
store_particles(ps);
IMP_LOG(TERSE,"after adding "<< all_ps_.size()<<" particles"<<std::endl);
model_dens_map_ = new SampledDensityMap(*em_map->get_header(),kt_);
model_dens_map_->set_particles(get_as<ParticlesTemp>(all_ps_),weight_key);
kernel_params_=model_dens_map_->get_kernel_params();
dist_mask_=new DistanceMask(model_dens_map_->get_header());
IMP_LOG(TERSE,"going to initialize_model_density_map"<<std::endl);
initialize_model_density_map(weight_key);
IMP_LOG(TERSE,"going to initialize derivatives"<<std::endl);
// initialize the derivatives
dv_.insert(dv_.end(),all_ps_.size(),algebra::Vector3D(0.,0.,0.));
// normalize the target density data
//target_dens_map->std_normalize();
IMP_LOG(TERSE, "Finish initialization" << std::endl);
}
/* Return all particles whose attributes are read by the restraints. To
do this, ask the pair score what particles it uses.*/
ParticlesTemp MarginalHBondRestraint::get_input_particles() const
{
ParticlesTemp ret;
for (unsigned i=0; i<volumes_.size(); ++i)
{
int npairs = contribs_[i]->get_number_of_particle_pairs();
for (int j=0; j < npairs; ++j)
{
ret.push_back(contribs_[i]->get_particle_pair(j)[0]);
ret.push_back(contribs_[i]->get_particle_pair(j)[1]);
}
}
return ret;
}
ParticleIndexes Refiner::get_refined_indexes(Model *m,
ParticleIndex pi) const {
ParticlesTemp ps = get_refined( m->get_particle(pi) );
IMP_IF_CHECK(USAGE_AND_INTERNAL) {
for(unsigned int i = 0; i < ps.size(); i++) {
if (ps[i]->get_model() != m) {
IMP_THROW("Refined particles model does not match parent model - "
"this is critical if get_refined_indexes() is used.",
IMP::ValueException);
}
}
}
return get_indexes(ps);
}
IMPCORE_BEGIN_NAMESPACE
FixedRefiner::FixedRefiner(const ParticlesTemp &ps)
: Refiner("FixedRefiner%d", true) {
IMP_USAGE_CHECK(ps.size()>0, "cannot refine with empty particle list");
IMP_LOG_VERBOSE("Created fixed particle refiner with "
<< ps.size() << " particles" << std::endl);
m_ = ps[0]->get_model();
for(unsigned int i = 0; i < ps.size(); i++){
IMP_USAGE_CHECK(m_ == ps[i]->get_model(),
"refiner assumes all particles are from the same model");
pis_.push_back(ps[i]->get_index());
}
}
core::MonteCarloMoverResult BallMover::do_propose() {
IMP_OBJECT_LOG;
// random displacement
algebra::Vector3D displacement = algebra::get_random_vector_in(
algebra::Sphere3D(algebra::Vector3D(0.0, 0.0, 0.0), max_tr_));
// store old coordinates of master particle
oldcoord_ = core::XYZ(p_).get_coordinates();
// master particle coordinates after displacement
algebra::Vector3D nc = oldcoord_ + displacement;
// find center of the closest cell
double mindist = 1.0e+24;
unsigned icell = 0;
for (unsigned i = 0; i < ctrs_.size(); ++i) {
// calculate distance between nc and cell center
double dist = algebra::get_l2_norm(nc - ctrs_[i]);
// find minimum distance
if (dist < mindist) {
mindist = dist;
icell = i;
}
}
// find inverse transformation
algebra::Transformation3D cell_tr = trs_[icell].get_inverse();
// set new coordinates for master particle
core::XYZ(p_).set_coordinates(cell_tr.get_transformed(nc));
// set new coordinates for slave particles
oldcoords_.clear();
for (unsigned i = 0; i < ps_.size(); ++i) {
core::XYZ xyz = core::XYZ(ps_[i]);
algebra::Vector3D oc = xyz.get_coordinates();
// store old coordinates
oldcoords_.push_back(oc);
// apply transformation
algebra::Vector3D nc = cell_tr.get_transformed(oc);
xyz.set_coordinates(nc);
}
ParticlesTemp ret;
ret.push_back(p_);
ret.insert(ret.end(), ps_.begin(), ps_.end());
return core::MonteCarloMoverResult(get_indexes(ret), 1.0);
}
IMPCORE_BEGIN_NAMESPACE
FixedRefiner::FixedRefiner(const ParticlesTemp &ps):
Refiner("FixedRefiner%d"), ps_(ps){
IMP_LOG(VERBOSE, "Created fixed particle refiner with " << ps.size()
<< " particles" << std::endl);
}
IMPMULTIFIT_BEGIN_NAMESPACE
void add_surface_index(core::Hierarchy mh, Float apix, FloatKey shell_key,
FloatKey, FloatKey) {
ParticlesTemp ps = core::get_leaves(mh);
Pointer<em::SurfaceShellDensityMap> shell_map =
new em::SurfaceShellDensityMap(ps, apix);
for (unsigned int i = 0; i < ps.size(); i++) {
IMP_INTERNAL_CHECK(!ps[i]->has_attribute(shell_key),
"Particle " << ps[i]->get_name()
<< " already has shell attribute"
<< std::endl);
ps[i]->add_attribute(
shell_key, shell_map->get_value(core::XYZ(ps[i]).get_coordinates()));
}
}
void CollisionCrossSection::set_model_particles(
const ParticlesTemp &ps) {
IMP_LOG_TERSE("CollisionCrossSection: Model particles set"
<< std::endl);
for (unsigned int i = 0; i < ps.size(); ++i) {
IMP_USAGE_CHECK(
(core::XYZR::get_is_setup(ps[i]) && atom::Mass::get_is_setup(ps[i])),
"Particle " << i << " does not have the required attributes"
<< std::endl);
}
masks_manager_->create_masks(ps);
// Compute projections
collision_cross_section_ = 0.0;
for (unsigned int i = 0; i < n_projections_; ++i) {
ProjectingOptions options(pixel_size_, resolution_);
do_project_particles(ps, average_projection_, regs_[i].get_rotation(),
pixel_size_ * regs_[i].get_shift_3d(), options,
masks_manager_);
collision_cross_section_ += get_projected_area(average_projection_);
}
collision_cross_section_ /= static_cast<double>(n_projections_);
particles_set_ = true;
}
Float MolecularDynamics::get_kinetic_energy() const {
// Conversion factor to get energy in kcal/mol from velocities in A/fs and
// mass in g/mol
static const Float conversion = 1.0 / 4.1868e-4;
Float ekinetic = 0.;
ParticlesTemp ps = get_simulation_particles();
for (ParticlesTemp::iterator iter = ps.begin(); iter != ps.end();
++iter) {
Particle *p = *iter;
algebra::Vector3D v = LinearVelocity(p).get_velocity();
Float mass = Mass(p).get_mass();
ekinetic += mass * (v[0] * v[0] + v[1] * v[1] + v[2] * v[2]);
}
return 0.5 * ekinetic * conversion;
}
unsigned int MSConnectivityRestraint::add_type(
const ParticlesTemp &ps) {
if (!sc_ && !ps.empty()) {
sc_ = new IMP::internal::StaticListContainer<SingletonContainer>(
ps[0]->get_model(), "msconnectivity list");
}
ms_get_list(sc_)->add(IMP::internal::get_index(ps));
return particle_matrix_.add_type(ps);
}
