Pteros  2.0
Molecular modeling library for human beings!
pteros::Selection Member List

This is the complete list of members for pteros::Selection, including all inherited members.

angle(int i, int j, int k, Array3i_const_ref pbc=fullPBC) constpteros::Selection
append(const Selection &sel)pteros::Selection
append(int ind)pteros::Selection
append(const std::vector< Selection > &sel_vec)pteros::Selection
apply()pteros::Selection
apply_transform(const Eigen::Affine3f &t)pteros::Selection
atom(int ind)pteros::Selectioninline
atom(int ind) const (defined in pteros::Selection)pteros::Selectioninline
atom_traj(int ind, int b=0, int e=-1, bool make_row_major_matrix=false) constpteros::Selection
average_structure(int b=0, int e=-1, bool make_row_major_matrix=false) constpteros::Selection
begin()pteros::Selection
box()pteros::Selectioninline
box() const (defined in pteros::Selection)pteros::Selectioninline
center(bool mass_weighted=false, Array3i_const_ref pbc=noPBC, int pbc_atom=-1) constpteros::Selection
center(const std::vector< float > &weights, Array3i_const_ref pbc=noPBC, int pbc_atom=-1) const (defined in pteros::Selection)pteros::Selection
clear()pteros::Selection
coord_dependent() constpteros::Selection
copy_coord(const Selection &from, int from_fr, Selection &to, int to_fr)pteros::Selectionfriend
copy_coord(const Selection &from, Selection &to)pteros::Selectionfriend
dihedral(int i, int j, int k, int l, Array3i_const_ref pbc=fullPBC) constpteros::Selection
dipole(bool as_charged=false, Array3i_const_ref pbc=fullPBC, int pbc_atom=-1) const (defined in pteros::Selection)pteros::Selection
distance(int i, int j, Array3i_const_ref pbc=fullPBC) constpteros::Selection
dssp(std::string fname) constpteros::Selection
dssp(std::ostream &os) constpteros::Selection
dssp() constpteros::Selection
each_residue(std::vector< Selection > &sel) constpteros::Selection
element_name(int ind) constpteros::Selection
end()pteros::Selection
find_index(int global_index) constpteros::Selection
fit(Selection &sel1, const Selection &sel2)pteros::Selectionfriend
fit(int fr1, int fr2)pteros::Selection
fit_trajectory(int ref_frame=0, int b=0, int e=-1)pteros::Selection
fit_transform(const Selection &sel1, const Selection &sel2)pteros::Selectionfriend
fit_transform(int fr1, int fr2) constpteros::Selection
flatten()pteros::Selection
force(int ind)pteros::Selectioninline
force(int ind) const (defined in pteros::Selection)pteros::Selectioninline
force(int ind, int fr)pteros::Selectioninline
force(int ind, int fr) const (defined in pteros::Selection)pteros::Selectioninline
get_beta() constpteros::Selection
get_chain(bool unique=false) constpteros::Selection
get_charge() constpteros::Selection
get_force(bool make_row_major_matrix=false) constpteros::Selection
get_frame() constpteros::Selectioninline
get_index() constpteros::Selectioninline
get_internal_bonds(float d, bool periodic=true) constpteros::Selection
get_mass() constpteros::Selection
get_name(bool unique=false) constpteros::Selection
get_occupancy() constpteros::Selection
get_resid(bool unique=false) constpteros::Selection
get_resindex(bool unique=false) constpteros::Selection
get_resname(bool unique=false) constpteros::Selection
get_system() constpteros::Selectioninline
get_tag(bool unique=false) constpteros::Selection
get_text() constpteros::Selection
get_total_charge() constpteros::Selection
get_vel(bool make_row_major_matrix=false) constpteros::Selection
get_xyz(bool make_row_major_matrix=false) constpteros::Selection
gyration(Array3i_const_ref pbc=noPBC, int pbc_atom=-1) constpteros::Selection
index(int ind) constpteros::Selectioninline
index_back_inserter()pteros::Selectioninline
index_begin() constpteros::Selectioninline
index_end() constpteros::Selectioninline
inertia(Vector3f_ref moments, Matrix3f_ref axes, Array3i_const_ref pbc=noPBC, int pbc_atom=-1) constpteros::Selection
invert()pteros::Selection
is_large()pteros::Selection
minmax(Vector3f_ref min, Vector3f_ref max) constpteros::Selection
mirror(int dim, float around=0)pteros::Selection
mirror(Vector3f_const_ref normal, Vector3f_const_ref point=Eigen::Vector3f::Zero())pteros::Selection
modify(std::string str, int fr=0)pteros::Selection
modify(int ind1, int ind2)pteros::Selection
modify(const std::vector< int > &ind)pteros::Selection
modify(std::vector< int >::iterator it1, std::vector< int >::iterator it2)pteros::Selection
modify(const std::function< void(const System &, int, std::vector< int > &)> &callback, int fr=0)pteros::Selection
modify(const System &sys, std::string str, int fr=0)pteros::Selection
modify(const System &sys, int ind1, int ind2)pteros::Selection
modify(const System &sys, const std::vector< int > &ind)pteros::Selection
modify(const System &sys, std::vector< int >::iterator it1, std::vector< int >::iterator it2)pteros::Selection
modify(const System &sys, const std::function< void(const System &, int, std::vector< int > &)> &callback, int fr=0)pteros::Selection
non_bond_energy(float cutoff=0, bool pbc=true) constpteros::Selection
num_residues() constpteros::Selection
operator!=(const Selection &other) constpteros::Selectioninline
operator&(const Selection &sel1, const Selection &sel2)pteros::Selectionfriend
operator()(std::string str) (defined in pteros::Selection)pteros::Selection
operator()(int ind1, int ind2) (defined in pteros::Selection)pteros::Selection
operator()(const std::vector< int > &ind) (defined in pteros::Selection)pteros::Selection
operator-(const Selection &sel1, const Selection &sel2)pteros::Selectionfriend
operator<<(std::ostream &os, const Selection &sel)pteros::Selectionfriend
operator=(const Selection &other)pteros::Selection
operator==(const Selection &other) constpteros::Selection
operator[](int ind)pteros::Selection
operator[](const std::pair< int, int > &ind_fr)pteros::Selection
operator|(const Selection &sel1, const Selection &sel2)pteros::Selectionfriend
operator~() constpteros::Selection
powersasa(float probe_r=0.14, std::vector< float > *area_per_atom=nullptr, float *total_volume=nullptr, std::vector< float > *volume_per_atom=nullptr) constpteros::Selection
principal_orient(Array3i_const_ref pbc=noPBC, int pbc_atom=-1)pteros::Selection
principal_transform(Array3i_const_ref pbc=noPBC, int pbc_atom=-1) constpteros::Selection
remove(const Selection &sel)pteros::Selection
remove(int ind)pteros::Selection
rmsd(int fr) constpteros::Selection
rmsd(int fr1, int fr2) constpteros::Selection
rmsd(const Selection &sel1, const Selection &sel2)pteros::Selectionfriend
rmsd(const Selection &sel1, int fr1, const Selection &sel2, int fr2)pteros::Selectionfriend
rotate(Vector3f_const_ref pivot, Vector3f_const_ref axis, float angle)pteros::Selection
sasa(float probe_r=0.14, std::vector< float > *area_per_atom=nullptr, int n_sphere_points=960) constpteros::Selection
select(std::string str)pteros::Selection
select(int ind1, int ind2)pteros::Selection
select(const std::vector< int > &ind)pteros::Selection
Selection()pteros::Selection
Selection(const System &sys)pteros::Selectionexplicit
Selection(const System &sys, std::string str, int fr=0)pteros::Selection
Selection(const System &sys, int ind1, int ind2)pteros::Selection
Selection(const System &sys, const std::vector< int > &ind)pteros::Selection
Selection(const System &sys, std::vector< int >::iterator it1, std::vector< int >::iterator it2)pteros::Selection
Selection(const System &sys, const std::function< void(const System &, int, std::vector< int > &)> &callback, int fr=0)pteros::Selection
Selection(const Selection &other)pteros::Selection
set_beta(const std::vector< float > &data)pteros::Selection
set_beta(float data)pteros::Selection
set_chain(const std::vector< char > &data)pteros::Selection
set_chain(char data)pteros::Selection
set_charge(const std::vector< float > &data)pteros::Selection
set_charge(float data)pteros::Selection
set_force(MatrixXf_const_ref coord)pteros::Selection
set_frame(int fr)pteros::Selection
set_mass(const std::vector< float > &m)pteros::Selection
set_mass(float data)pteros::Selection
set_name(const std::vector< std::string > &data)pteros::Selection
set_name(std::string data)pteros::Selection
set_occupancy(const std::vector< float > &data)pteros::Selection
set_occupancy(float data)pteros::Selection
set_resid(const std::vector< int > &data)pteros::Selection
set_resid(int data)pteros::Selection
set_resname(const std::vector< std::string > &data)pteros::Selection
set_resname(std::string data)pteros::Selection
set_system(const System &sys)pteros::Selection
set_tag(const std::vector< std::string > &data)pteros::Selection
set_tag(std::string data)pteros::Selection
set_vel(MatrixXf_const_ref data)pteros::Selection
set_xyz(MatrixXf_const_ref coord)pteros::Selection
size() constpteros::Selectioninline
split(std::vector< Selection > &parts, F callback)pteros::Selectioninline
split_by_chain(std::vector< Selection > &chains)pteros::Selection
split_by_connectivity(float d, std::vector< Selection > &res, bool periodic=true)pteros::Selection
split_by_contiguous_index(std::vector< Selection > &parts)pteros::Selection
split_by_contiguous_residue(std::vector< Selection > &parts)pteros::Selection
split_by_molecule(std::vector< Selection > &res)pteros::Selection
split_by_residue(std::vector< Selection > &res)pteros::Selection
text_based() constpteros::Selection
time()pteros::Selectioninline
time() const (defined in pteros::Selection)pteros::Selectioninline
to_gromacs_ndx(std::string name) constpteros::Selection
translate(Vector3f_const_ref v)pteros::Selection
translate_to(Vector3f_const_ref p, bool mass_weighted=false, Array3i_const_ref pbc=noPBC, int pbc_atom=-1)pteros::Selection
unwrap(Array3i_const_ref pbc=fullPBC, int pbc_atom=-1)pteros::Selection
unwrap_bonds(float d, Array3i_const_ref pbc=fullPBC, int pbc_atom=-1)pteros::Selection
update()pteros::Selection
vdw(int ind) constpteros::Selection
vel(int ind)pteros::Selectioninline
vel(int ind) const (defined in pteros::Selection)pteros::Selectioninline
vel(int ind, int fr)pteros::Selectioninline
vel(int ind, int fr) const (defined in pteros::Selection)pteros::Selectioninline
wrap(Array3i_const_ref pbc=fullPBC)pteros::Selection
write(std::string fname, int b=-1, int e=-1) constpteros::Selection
write(const std::unique_ptr< FileHandler > &handler, FileContent what, int b=-1, int e=-1) const (defined in pteros::Selection)pteros::Selection
x(int ind)pteros::Selectioninline
x(int ind) const (defined in pteros::Selection)pteros::Selectioninline
x(int ind, int fr)pteros::Selectioninline
x(int ind, int fr) const (defined in pteros::Selection)pteros::Selectioninline
xyz(int ind)pteros::Selectioninline
xyz(int ind) const (defined in pteros::Selection)pteros::Selectioninline
xyz(int ind, int fr)pteros::Selectioninline
xyz(int ind, int fr) const (defined in pteros::Selection)pteros::Selectioninline
xyz_ptr(int ind) constpteros::Selectioninline
xyz_ptr(int ind, int fr) const (defined in pteros::Selection)pteros::Selectioninline
y(int ind)pteros::Selectioninline
y(int ind) const (defined in pteros::Selection)pteros::Selectioninline
y(int ind, int fr)pteros::Selectioninline
y(int ind, int fr) const (defined in pteros::Selection)pteros::Selectioninline
z(int ind)pteros::Selectioninline
z(int ind) const (defined in pteros::Selection)pteros::Selectioninline
z(int ind, int fr)pteros::Selectioninline
z(int ind, int fr) const (defined in pteros::Selection)pteros::Selectioninline
~Selection()pteros::Selectionvirtual