Public Types | Public Member Functions | Static Public Member Functions | Private Member Functions | Private Attributes | List of all members
protocols::simple_ddg::ddG Class Reference

#include <ddG.hh>

Inheritance diagram for protocols::simple_ddg::ddG:
Inheritance graph

Public Types

typedef core::Real Real
typedef core::scoring::ScoreType ScoreType
typedef core::pose::Pose Pose
- Public Types inherited from protocols::moves::Mover
typedef utility::tag::TagCOP TagCOP
typedef core::pose::Pose Pose
typedef core::pose::PoseCOP PoseCOP
typedef std::list< std::string > Strings

Public Member Functions

 ddG ()
 ddG (core::scoring::ScoreFunctionCOP scorefxn_in, core::Size const jump=1)
 ddG (core::scoring::ScoreFunctionCOP scorefxn_in, core::Size const jump, utility::vector1< core::Size > const &chain_ids)
void apply (Pose &pose) override
 Main Method. More...
void clean_pose (Pose &pose_copy)
 removed water and virtual residues from pose to hopefully make its size match that of an input native More...
void compute_rmsd_with_super (Pose const &pose, Real &input_rmsd_super, Real &input_rmsd)
 compute the rmsd of a pose to an input native with superposition More...
virtual void calculate (Pose const &pose_in)
 compute the energy of the repacked complex in the bound and unbound states More...
virtual void report_ddG (std::ostream &out) const
virtual Real sum_bound () const
virtual Real sum_unbound () const
virtual Real sum_ddG () const
core::Size rb_jump () const
void rb_jump (core::Size j)
core::Size repeats () const
void repeats (core::Size repeats)
core::Real translate_by () const
void translate_by (core::Real translate_by)
utility::vector1< core::Sizechain_ids () const
 Get the hard-set chain ids. Note these are not necessarily the only chains to be moved. More...
std::set< core::Sizeget_movable_jumps (core::pose::Pose const &pose) const
 ~ddG () override
protocols::moves::MoverOP fresh_instance () const override
 Generates a new Mover object freshly created with the default ctor. More...
protocols::moves::MoverOP clone () const override
 Return a clone of the Mover object. More...
void parse_my_tag (utility::tag::TagCOP, basic::datacache::DataMap &) override
 Called by MoverFactory when constructing new Movers. Takes care of the specific mover's parsing. More...
protocols::moves::MoverOP relax_mover () const
void relax_mover (protocols::moves::MoverOP m)
protocols::filters::FilterOP filter () const
void filter (protocols::filters::FilterOP f)
void task_factory (core::pack::task::TaskFactoryOP task_factory)
core::pack::task::TaskFactoryOP task_factory () const
void use_custom_task (bool uct)
bool use_custom_task () const
void repack_unbound (bool rpu)
bool repack_unbound () const
void repack_bound (bool rpb)
bool repack_bound () const
void relax_bound (bool rlb)
bool relax_bound () const
void relax_unbound (bool const rlu)
bool relax_unbound () const
void compute_rmsd (bool const crms)
bool compute_rmsd () const
virtual void scorefxn (core::scoring::ScoreFunctionCOP scorefxn_in)
void dump_pdbs (bool dp)
bool dump_pdbs () const
std::string get_name () const override
 Each derived class must specify its name. The class name. More...
- Public Member Functions inherited from protocols::moves::Mover
 Mover ()
virtual MoverOP create ()
MoverCOP get_self_ptr () const
MoverOP get_self_ptr ()
MoverCAP get_self_weak_ptr () const
MoverAP get_self_weak_ptr ()
 Mover (std::string const &type_name)
 sets the type for a mover; name_ has been removed (2010/05/14) More...
virtual void test_move (Pose &pose)
 : Unit test support function. Apply one move to a given pose. Allows extra test specific functions to be called before applying More...
virtual bool reinitialize_for_each_job () const
 Inform the Job Distributor (August '08 vintage) whether this object needs to be freshly regenerated on each use. More...
virtual bool reinitialize_for_new_input () const
 Inform the Job Distributor (August '08 vintage) whether this object needs to be regenerated when the input pose is about to change, (for example, if the Mover has special code on the first apply() that is only valid for that one input pose). More...
MoverStatus get_last_move_status () const
 end parser interface, start Job Distributor interface///////////// More...
void reset_status ()
 resets status to SUCCESS, meant to be used before an apply(). The job distributor (august 08 vintage) uses this to ensure non-accumulation of status across apply()s. More...
virtual core::pose::PoseOP get_additional_output ()
 Mechanism by which a mover may return multiple output poses from a single input pose. More...
void set_type (std::string const &setting)
 Set the 'type' string. More...
std::string get_type () const
void type (const std::string &type_in)
 Set the 'type' string. More...
std::string const & type () const
 Get the set 'type' string. More...
virtual void set_input_pose (PoseCOP pose)
 setter for poses contained for rms More...
virtual void set_native_pose (PoseCOP pose)
 setter for native poses contained for rms -— we should get rid of this method? it is widely used, but a bit unsafe More...
PoseCOP get_input_pose () const
PoseCOP get_native_pose () const
void set_current_job (protocols::jobdist::BasicJobCOP job)
jobdist::BasicJobCOP get_current_job () const
virtual void set_current_tag (std::string const &new_tag)
std::string get_current_tag () const
 A tag is a unique identifier used to identify structures produced by this Mover. get_current_tag() returns the tag, and set_current_tag( std::string tag ) sets the tag. This functionality is not intended for use with the 2008 job distributor. More...
virtual void show (std::ostream &output=std::cout) const
 Outputs details about the Mover, including current settings. More...
virtual core::Real last_proposal_density_ratio ()
virtual void clear_info ()
 Strings container can be used to return miscellaneous info (as std::string) from a mover, such as notes about the results of apply(). The job distributor (Apr 09 vintage) will check this function to see if your protocol wants to add string info to the Job that ran this mover. One way this can be useful is that later, a JobOutputter may include/append this info to an output file. More...
virtual Stringsinfo ()
 non-const accessor More...
virtual Strings const & info () const
 const accessor More...
virtual void provide_citation_info (basic::citation_manager::CitationCollectionList &) const
 Provide citations to the passed CitationCollectionList Subclasses should add the info for themselves and any other classes they use. More...

Static Public Member Functions

static std::string mover_name ()
static utility::tag::XMLSchemaComplexTypeGeneratorOP define_ddG_schema ()
static void provide_xml_schema (utility::tag::XMLSchemaDefinition &xsd)
- Static Public Member Functions inherited from protocols::moves::Mover
static std::string name ()
static void register_options ()
 Overload this static method if you access options within the mover. More...

Private Member Functions

bool unbind (Pose &pose) const
 Helper method to appropriately form unbound complex. Returns false if monomer. More...
void setup_task (Pose const &pose)
void duplicate_waters_across_jump (Pose &pose, core::Size jumpnum) const
void setup_solvated_task (Pose const &pose, bool bound)
void do_minimize (Pose &pose) const
void fill_energy_vector (Pose const &pose, std::map< ScoreType, Real > &energy_map)
void fill_per_residue_energy_vector (Pose const &pose, std::map< core::Size, Real > &energy_map)

Private Attributes

std::map< ScoreType, Realbound_energies_
std::map< ScoreType, Realunbound_energies_
std::map< core::Size, Realbound_per_residue_energies_
std::map< core::Size, Realunbound_per_residue_energies_
core::Size repeats_
core::scoring::ScoreFunctionOP scorefxn_
core::Size rb_jump_
utility::vector1< core::Sizechain_ids_
utility::vector1< std::string > chain_names_
bool per_residue_ddg_
bool repack_unbound_
protocols::moves::MoverOP relax_mover_
protocols::filters::FilterOP filter_
core::pack::task::TaskFactoryOP task_factory_
core::pack::task::PackerTaskOP task_
bool use_custom_task_
bool repack_bound_
bool relax_bound_
bool relax_unbound_
bool solvate_
bool solvate_unbound_
bool solvate_rbmin_
bool min_water_jump_
core::energy_methods::PBLifetimeCacheOP pb_cached_data_
 info carrier for poisson-boltzmann potential energy computation More...
bool pb_enabled_
 true when PB potential is part of scorefxn More...
core::Real translate_by_
 distance in A to separate moledules More...
core::pose::PoseOP native_
core::Size bound_HOH_
core::Size bound_HOH_V_
core::Size unbound_HOH_
core::Size unbound_HOH_V_
bool compute_rmsd_
core::Real bound_rmsd_
core::Real bound_rmsd_super_
bool dump_pdbs_

Additional Inherited Members

- Protected Member Functions inherited from protocols::moves::Mover
void set_last_move_status (MoverStatus status)
 nonvirtual setter for MoverStatus last_status_. Protected means that only the mover itself will be able to change its own status. The job distributor (august 08 vintage) is aware of status set with this function and will do what the MoverStatus says. More...

Member Typedef Documentation

◆ Pose

◆ Real

◆ ScoreType

Constructor & Destructor Documentation

◆ ddG() [1/3]

protocols::simple_ddg::ddG::ddG ( )

◆ ddG() [2/3]

protocols::simple_ddg::ddG::ddG ( core::scoring::ScoreFunctionCOP  scorefxn_in,
core::Size const  jump = 1 

◆ ddG() [3/3]

protocols::simple_ddg::ddG::ddG ( core::scoring::ScoreFunctionCOP  scorefxn_in,
core::Size const  jump,
utility::vector1< core::Size > const &  chain_ids 

◆ ~ddG()

protocols::simple_ddg::ddG::~ddG ( )

Member Function Documentation

◆ apply()

void protocols::simple_ddg::ddG::apply ( Pose )

◆ calculate()

void protocols::simple_ddg::ddG::calculate ( pose::Pose const &  pose_original)

compute the energy of the repacked complex in the bound and unbound states

pose_inThe base pose.
Nothing, but the base pose's cache be augmented with extra cached data if the scorefunction contains non-zero PB_elec term.

References protocols::simple_moves::DumpPdb::apply(), protocols::simple_moves::ExplicitWaterMover::apply(), core::scoring::automorphic_rmsd(), bound_energies_, bound_HOH_, bound_HOH_V_, bound_per_residue_energies_, bound_rmsd_, bound_rmsd_super_, compute_rmsd(), compute_rmsd_with_super(), core::pack::task::TaskFactory::create_packer_task(), protocols::jd2::current_output_name(), core::pose::Pose::data(), do_minimize(), core::kinematics::FoldTree::downstream_jump_residue(), dump_pdbs_, fill_energy_vector(), fill_per_residue_energy_vector(), core::pose::Pose::fold_tree(), get_movable_jumps(), core::conformation::Residue::is_ligand(), core::conformation::Residue::is_water(), protocols::moves::Mover::name(), core::conformation::Residue::name(), native_, core::pack::pack_rotamers(), core::scoring::methods::EnergyMethodOptions::pb_bound_tag(), pb_cached_data_, pb_enabled_, core::scoring::methods::EnergyMethodOptions::pb_unbound_tag(), core::import_pose::PDB_file, per_residue_ddg_, core::scoring::pointwater, core::import_pose::pose_from_file(), relax_bound(), relax_mover(), relax_unbound(), repack_bound(), repack_bound_, repack_unbound_, core::pose::Pose::residue(), scorefxn_, protocols::simple_moves::ExplicitWaterMover::set_gen_fixed(), protocols::simple_moves::ExplicitWaterMover::set_mode(), protocols::simple_moves::ExplicitWaterMover::set_taskop(), core::pose::setPoseExtraScore(), setup_solvated_task(), setup_task(), solvate_, solvate_unbound_, task_, core::pose::Pose::total_residue(), protocols::simple_ddg::TR(), unbind(), unbound_energies_, unbound_HOH_, unbound_HOH_V_, unbound_per_residue_energies_, and core::pose::Pose::update_residue_neighbors().

Referenced by apply(), protocols::simple_ddg::DdgFilter::compute(), and protocols::protein_interface_design::ddG_cycles().

◆ chain_ids()

utility::vector1<core::Size> protocols::simple_ddg::ddG::chain_ids ( ) const

Get the hard-set chain ids. Note these are not necessarily the only chains to be moved.

References chain_ids_.

Referenced by ddG(), and get_movable_jumps().

◆ clean_pose()

void protocols::simple_ddg::ddG::clean_pose ( pose::Pose pose_copy)

◆ clone()

protocols::moves::MoverOP protocols::simple_ddg::ddG::clone ( ) const

Return a clone of the Mover object.

clone is meant to return an OP'ed deep copy of this object. This really should be a pure virtual in the base class, but adding pure virtuals to Mover would massively disrupt the code. This default implementation crashes at runtime instead of compiletime if you try to call it. If this code is causing you problems, your Mover needs to override this function.

Reimplemented from protocols::moves::Mover.

◆ compute_rmsd() [1/2]

bool protocols::simple_ddg::ddG::compute_rmsd ( ) const

References compute_rmsd_.

Referenced by apply(), and calculate().

◆ compute_rmsd() [2/2]

void protocols::simple_ddg::ddG::compute_rmsd ( bool const  crms)

References compute_rmsd_.

◆ compute_rmsd_with_super()

void protocols::simple_ddg::ddG::compute_rmsd_with_super ( pose::Pose const &  pose,
core::Real input_rmsd_super,
core::Real input_rmsd 

◆ define_ddG_schema()

utility::tag::XMLSchemaComplexTypeGeneratorOP protocols::simple_ddg::ddG::define_ddG_schema ( )

◆ do_minimize()

void protocols::simple_ddg::ddG::do_minimize ( Pose pose) const

◆ dump_pdbs() [1/2]

bool protocols::simple_ddg::ddG::dump_pdbs ( ) const

References dump_pdbs_.

◆ dump_pdbs() [2/2]

void protocols::simple_ddg::ddG::dump_pdbs ( bool  dp)

◆ duplicate_waters_across_jump()

void protocols::simple_ddg::ddG::duplicate_waters_across_jump ( Pose pose,
core::Size  jumpnum 
) const

◆ fill_energy_vector()

void protocols::simple_ddg::ddG::fill_energy_vector ( pose::Pose const &  pose,
std::map< ScoreType, Real > &  energy_map 

◆ fill_per_residue_energy_vector()

void protocols::simple_ddg::ddG::fill_per_residue_energy_vector ( pose::Pose const &  pose,
std::map< core::Size, Real > &  energy_map 

◆ filter() [1/2]

protocols::filters::FilterOP protocols::simple_ddg::ddG::filter ( ) const

◆ filter() [2/2]

void protocols::simple_ddg::ddG::filter ( protocols::filters::FilterOP  f)

References filter_.

◆ fresh_instance()

protocols::moves::MoverOP protocols::simple_ddg::ddG::fresh_instance ( ) const

Generates a new Mover object freshly created with the default ctor.

fresh_instance is meant to return a new object of this class, created with the default constructor. This really should be a pure virtual in the base class, but adding pure virtuals to Mover would massively disrupt the code. This default implementation crashes at runtime instead of compiletime if you try to call it. If this code is causing you problems, your Mover needs to override this function. This is used by the August 08 job distributor.

Reimplemented from protocols::moves::Mover.

◆ get_movable_jumps()

std::set< core::Size > protocols::simple_ddg::ddG::get_movable_jumps ( core::pose::Pose const &  pose) const

◆ get_name()

std::string protocols::simple_ddg::ddG::get_name ( ) const

Each derived class must specify its name. The class name.

Implements protocols::moves::Mover.

References mover_name().

◆ mover_name()

std::string protocols::simple_ddg::ddG::mover_name ( )

◆ parse_my_tag()

void protocols::simple_ddg::ddG::parse_my_tag ( utility::tag::TagCOP  tag,
basic::datacache::DataMap data 

Called by MoverFactory when constructing new Movers. Takes care of the specific mover's parsing.

Some movers need not be parsed, so we shouldn't force people to reimplement this method. However, we should be chatty about the fact that someone is using a RosettaScripts interface to a mover which didn't define parse_my_tag()

Reimplemented from protocols::moves::Mover.

References chain_ids_, chain_names_, compute_rmsd_, dump_pdbs_, filter(), min_water_jump_, protocols::rosetta_scripts::parse_filter(), protocols::rosetta_scripts::parse_mover(), core::scoring::parse_score_function(), core::pack::task::parse_task_operations(), core::scoring::PB_elec, pb_enabled_, per_residue_ddg_, rb_jump_, relax_bound_, relax_mover(), relax_unbound_, repack_bound_, repack_unbound_, repeats_, scorefxn_, solvate_, solvate_rbmin_, solvate_unbound_, task_factory(), protocols::simple_ddg::TR(), translate_by_, and use_custom_task().

◆ provide_xml_schema()

void protocols::simple_ddg::ddG::provide_xml_schema ( utility::tag::XMLSchemaDefinition &  xsd)

◆ rb_jump() [1/2]

core::Size protocols::simple_ddg::ddG::rb_jump ( ) const

References rb_jump_.

Referenced by apply().

◆ rb_jump() [2/2]

void protocols::simple_ddg::ddG::rb_jump ( core::Size  j)

References rb_jump_.

◆ relax_bound() [1/2]

bool protocols::simple_ddg::ddG::relax_bound ( ) const

References relax_bound_.

Referenced by calculate().

◆ relax_bound() [2/2]

void protocols::simple_ddg::ddG::relax_bound ( bool  rlb)

◆ relax_mover() [1/2]

protocols::moves::MoverOP protocols::simple_ddg::ddG::relax_mover ( ) const

◆ relax_mover() [2/2]

void protocols::simple_ddg::ddG::relax_mover ( protocols::moves::MoverOP  m)

References relax_mover_.

◆ relax_unbound() [1/2]

bool protocols::simple_ddg::ddG::relax_unbound ( ) const

References relax_unbound_.

Referenced by calculate().

◆ relax_unbound() [2/2]

void protocols::simple_ddg::ddG::relax_unbound ( bool const  rlu)

◆ repack_bound() [1/2]

bool protocols::simple_ddg::ddG::repack_bound ( ) const

References repack_bound_.

Referenced by calculate().

◆ repack_bound() [2/2]

void protocols::simple_ddg::ddG::repack_bound ( bool  rpb)

◆ repack_unbound() [1/2]

bool protocols::simple_ddg::ddG::repack_unbound ( ) const

References repack_unbound_.

◆ repack_unbound() [2/2]

void protocols::simple_ddg::ddG::repack_unbound ( bool  rpu)

References repack_unbound_.

◆ repeats() [1/2]

core::Size protocols::simple_ddg::ddG::repeats ( ) const

References repeats_.

◆ repeats() [2/2]

void protocols::simple_ddg::ddG::repeats ( core::Size  repeats)

References repeats(), and repeats_.

Referenced by repeats().

◆ report_ddG()

void protocols::simple_ddg::ddG::report_ddG ( std::ostream &  out) const

◆ scorefxn()

void protocols::simple_ddg::ddG::scorefxn ( core::scoring::ScoreFunctionCOP  scorefxn_in)

References scorefxn_.

◆ setup_solvated_task()

void protocols::simple_ddg::ddG::setup_solvated_task ( Pose const &  pose,
bool  bound 

◆ setup_task()

void protocols::simple_ddg::ddG::setup_task ( pose::Pose const &  pose)

◆ sum_bound()

Real protocols::simple_ddg::ddG::sum_bound ( ) const

returns energy sum of bound pose

References bound_energies_.

Referenced by report_ddG().

◆ sum_ddG()

Real protocols::simple_ddg::ddG::sum_ddG ( ) const

◆ sum_unbound()

Real protocols::simple_ddg::ddG::sum_unbound ( ) const

returns energy sum of unbound pose

References unbound_energies_.

Referenced by report_ddG().

◆ task_factory() [1/2]

core::pack::task::TaskFactoryOP protocols::simple_ddg::ddG::task_factory ( ) const

References task_factory_.

Referenced by parse_my_tag().

◆ task_factory() [2/2]

void protocols::simple_ddg::ddG::task_factory ( core::pack::task::TaskFactoryOP  task_factory)

◆ translate_by() [1/2]

core::Real protocols::simple_ddg::ddG::translate_by ( ) const

◆ translate_by() [2/2]

void protocols::simple_ddg::ddG::translate_by ( core::Real  translate_by)

References translate_by(), and translate_by_.

Referenced by translate_by().

◆ unbind()

bool protocols::simple_ddg::ddG::unbind ( pose::Pose pose) const

◆ use_custom_task() [1/2]

bool protocols::simple_ddg::ddG::use_custom_task ( ) const

References use_custom_task_.

Referenced by parse_my_tag(), and setup_task().

◆ use_custom_task() [2/2]

void protocols::simple_ddg::ddG::use_custom_task ( bool  uct)

Member Data Documentation

◆ bound_energies_

std::map< ScoreType, Real > protocols::simple_ddg::ddG::bound_energies_

◆ bound_HOH_

core::Size protocols::simple_ddg::ddG::bound_HOH_

Referenced by apply(), and calculate().

◆ bound_HOH_V_

core::Size protocols::simple_ddg::ddG::bound_HOH_V_

Referenced by apply(), and calculate().

◆ bound_per_residue_energies_

std::map< core::Size, Real > protocols::simple_ddg::ddG::bound_per_residue_energies_

Referenced by apply(), calculate(), and ddG().

◆ bound_rmsd_

core::Real protocols::simple_ddg::ddG::bound_rmsd_

Referenced by apply(), and calculate().

◆ bound_rmsd_super_

core::Real protocols::simple_ddg::ddG::bound_rmsd_super_

Referenced by apply(), and calculate().

◆ chain_ids_

utility::vector1<core::Size> protocols::simple_ddg::ddG::chain_ids_

◆ chain_names_

utility::vector1<std::string> protocols::simple_ddg::ddG::chain_names_

◆ compute_rmsd_

bool protocols::simple_ddg::ddG::compute_rmsd_

Referenced by compute_rmsd(), and parse_my_tag().

◆ dump_pdbs_

bool protocols::simple_ddg::ddG::dump_pdbs_

Referenced by calculate(), dump_pdbs(), and parse_my_tag().

◆ filter_

protocols::filters::FilterOP protocols::simple_ddg::ddG::filter_

◆ min_water_jump_

bool protocols::simple_ddg::ddG::min_water_jump_

Referenced by do_minimize(), and parse_my_tag().

◆ native_

core::pose::PoseOP protocols::simple_ddg::ddG::native_

◆ pb_cached_data_

core::energy_methods::PBLifetimeCacheOP protocols::simple_ddg::ddG::pb_cached_data_

info carrier for poisson-boltzmann potential energy computation

Referenced by apply(), and calculate().

◆ pb_enabled_

bool protocols::simple_ddg::ddG::pb_enabled_

true when PB potential is part of scorefxn

Referenced by calculate(), ddG(), and parse_my_tag().

◆ per_residue_ddg_

bool protocols::simple_ddg::ddG::per_residue_ddg_

Referenced by apply(), calculate(), and parse_my_tag().

◆ rb_jump_

core::Size protocols::simple_ddg::ddG::rb_jump_

◆ relax_bound_

bool protocols::simple_ddg::ddG::relax_bound_

Referenced by parse_my_tag(), and relax_bound().

◆ relax_mover_

protocols::moves::MoverOP protocols::simple_ddg::ddG::relax_mover_

Referenced by relax_mover().

◆ relax_unbound_

bool protocols::simple_ddg::ddG::relax_unbound_

Referenced by parse_my_tag(), and relax_unbound().

◆ repack_bound_

bool protocols::simple_ddg::ddG::repack_bound_

◆ repack_unbound_

bool protocols::simple_ddg::ddG::repack_unbound_

◆ repeats_

core::Size protocols::simple_ddg::ddG::repeats_

Referenced by apply(), parse_my_tag(), and repeats().

◆ scorefxn_

core::scoring::ScoreFunctionOP protocols::simple_ddg::ddG::scorefxn_

◆ solvate_

bool protocols::simple_ddg::ddG::solvate_

Referenced by apply(), calculate(), parse_my_tag(), and unbind().

◆ solvate_rbmin_

bool protocols::simple_ddg::ddG::solvate_rbmin_

Referenced by do_minimize(), and parse_my_tag().

◆ solvate_unbound_

bool protocols::simple_ddg::ddG::solvate_unbound_

Referenced by calculate(), and parse_my_tag().

◆ task_

core::pack::task::PackerTaskOP protocols::simple_ddg::ddG::task_

◆ task_factory_

core::pack::task::TaskFactoryOP protocols::simple_ddg::ddG::task_factory_

Referenced by setup_task(), and task_factory().

◆ translate_by_

core::Real protocols::simple_ddg::ddG::translate_by_

distance in A to separate moledules

Referenced by parse_my_tag(), translate_by(), and unbind().

◆ unbound_energies_

std::map< ScoreType, Real > protocols::simple_ddg::ddG::unbound_energies_

◆ unbound_HOH_

core::Size protocols::simple_ddg::ddG::unbound_HOH_

Referenced by apply(), and calculate().

◆ unbound_HOH_V_

core::Size protocols::simple_ddg::ddG::unbound_HOH_V_

Referenced by apply(), and calculate().

◆ unbound_per_residue_energies_

std::map< core::Size, Real > protocols::simple_ddg::ddG::unbound_per_residue_energies_

Referenced by apply(), calculate(), and ddG().

◆ use_custom_task_

bool protocols::simple_ddg::ddG::use_custom_task_

Referenced by use_custom_task().

The documentation for this class was generated from the following files: