cyclic_peptide_predict¶
Bindings for protocols::cyclic_peptide_predict namespace
- class pyrosetta.rosetta.protocols.cyclic_peptide_predict.HIERARCHICAL_HYBRID_JD_MPI_SORT_TYPE¶
Bases:
pybind11_object
Members:
SORT_BY_ENERGIES
SORT_BY_RMSD
SORT_BY_HBONDS
SORT_BY_CIS_PEPTIDE_BONDS
- SORT_BY_CIS_PEPTIDE_BONDS = <HIERARCHICAL_HYBRID_JD_MPI_SORT_TYPE.SORT_BY_CIS_PEPTIDE_BONDS: 4>¶
- SORT_BY_ENERGIES = <HIERARCHICAL_HYBRID_JD_MPI_SORT_TYPE.SORT_BY_ENERGIES: 1>¶
- SORT_BY_HBONDS = <HIERARCHICAL_HYBRID_JD_MPI_SORT_TYPE.SORT_BY_HBONDS: 3>¶
- SORT_BY_RMSD = <HIERARCHICAL_HYBRID_JD_MPI_SORT_TYPE.SORT_BY_RMSD: 2>¶
- property name¶
- property value¶
- class pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_JobResultsSummary¶
Bases:
HierarchicalHybridJD_ResultsSummaryBase
A class for summarizing the result of an MPI-mode job run with the SimpleCycpepPredictApplication.
Vikram K. Mulligan, Baker laboratory (vmullig.edu)
- MPI_ranks_handling_message(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_ResultsSummaryBase) pyrosetta.rosetta.utility.vector1_int ¶
Get the list of procs that transmitted this JobResultsSummary.
Whenever a proc sends it to someone else, the receiving proc appends the sender’s rank here. This allows the director node to address an output request to the correct proc.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase::MPI_ranks_handling_message() const –> const class utility::vector1<int, class std::allocator<int> > &
- add_MPI_rank_handling_message(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_ResultsSummaryBase, new_proc: int) None ¶
Add a proc that handled this message to the list of procs that transmitted this JobResultsSummary.
Whenever a proc sends it to someone else, the receiving proc appends the sender’s rank here. This allows the director node to address an output request to the correct proc.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase::add_MPI_rank_handling_message(const int) –> void
- assign(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_JobResultsSummary, : pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_JobResultsSummary) pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_JobResultsSummary ¶
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_JobResultsSummary::operator=(const class protocols::cyclic_peptide_predict::HierarchicalHybridJD_JobResultsSummary &) –> class protocols::cyclic_peptide_predict::HierarchicalHybridJD_JobResultsSummary &
- cis_peptide_bonds(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_JobResultsSummary) int ¶
Get the number of cis-peptide bonds of the pose generated by this job.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_JobResultsSummary::cis_peptide_bonds() const –> unsigned long
- clone(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_JobResultsSummary) pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_ResultsSummaryBase ¶
Clone operator: make a copy of this object and return an OP to the copy.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_JobResultsSummary::clone() const –> class std::shared_ptr<class protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase>
- hbonds(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_JobResultsSummary) int ¶
Get the number of hbonds of the pose generated by this job.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_JobResultsSummary::hbonds() const –> unsigned long
- jobindex_on_originating_node(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_ResultsSummaryBase) int ¶
Get the local index of the job on the node on which it was carried out.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase::jobindex_on_originating_node() const –> unsigned long
- originating_node_MPI_rank(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_ResultsSummaryBase) int ¶
Get the MPI rank of the process that initially carried out this job.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase::originating_node_MPI_rank() const –> int
- pose_energy(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_JobResultsSummary) float ¶
Get the energy of the pose generated by this job.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_JobResultsSummary::pose_energy() const –> const double &
- rmsd(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_JobResultsSummary) float ¶
Get the RMSD of the pose generated by this job to native.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_JobResultsSummary::rmsd() const –> const double &
- set_cis_peptide_bonds(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_JobResultsSummary, val: int) None ¶
Set the number of cis-peptide bonds of the pose generated by this job.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_JobResultsSummary::set_cis_peptide_bonds(const unsigned long) –> void
- set_hbonds(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_JobResultsSummary, val: int) None ¶
Set the number of hbonds of the pose generated by this job.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_JobResultsSummary::set_hbonds(const unsigned long) –> void
- set_jobindex_on_originating_node(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_ResultsSummaryBase, index: int) None ¶
Set the local index of the job on the node on which it was carried out.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase::set_jobindex_on_originating_node(const unsigned long) –> void
- set_originating_node_MPI_rank(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_ResultsSummaryBase, rank: int) None ¶
Set the MPI rank of the process that initially carried out this job.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase::set_originating_node_MPI_rank(const int) –> void
- set_pose_energy(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_JobResultsSummary, val: float) None ¶
Set the energy of the pose generated by this job.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_JobResultsSummary::set_pose_energy(const double &) –> void
- set_rmsd(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_JobResultsSummary, val: float) None ¶
Set the RMSD of the pose generated by this job to native.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_JobResultsSummary::set_rmsd(const double &) –> void
- show(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_JobResultsSummary, out: pyrosetta.rosetta.std.ostream) None ¶
Print a summary of this object to a stream.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_JobResultsSummary::show(std::ostream &) const –> void
- class pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_PNearToArbitraryStateSummary¶
Bases:
pybind11_object
A class for storing the PNear, Keq, and DeltaG_folding values to an arbitrary state that has been sampled.
Vikram K. Mulligan (vmulligan.org)
- Keq(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_PNearToArbitraryStateSummary) float ¶
Access the PNfolding equilibtrium constant value.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_PNearToArbitraryStateSummary::Keq() const –> double
- assign(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_PNearToArbitraryStateSummary, : pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_PNearToArbitraryStateSummary) pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_PNearToArbitraryStateSummary ¶
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_PNearToArbitraryStateSummary::operator=(const class protocols::cyclic_peptide_predict::HierarchicalHybridJD_PNearToArbitraryStateSummary &) –> class protocols::cyclic_peptide_predict::HierarchicalHybridJD_PNearToArbitraryStateSummary &
- clone(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_PNearToArbitraryStateSummary) pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_PNearToArbitraryStateSummary ¶
Clone operation: make a copy of this object, and return an owning pointer to the copy.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_PNearToArbitraryStateSummary::clone() const –> class std::shared_ptr<class protocols::cyclic_peptide_predict::HierarchicalHybridJD_PNearToArbitraryStateSummary>
- deltaG_folding(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_PNearToArbitraryStateSummary) float ¶
Access the Delta-G of folding value.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_PNearToArbitraryStateSummary::deltaG_folding() const –> double
- jobindex_on_originating_node(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_PNearToArbitraryStateSummary) int ¶
Access the job index on the originating node.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_PNearToArbitraryStateSummary::jobindex_on_originating_node() const –> unsigned long
- originating_mpi_node(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_PNearToArbitraryStateSummary) int ¶
Access the index of the originating MPI node.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_PNearToArbitraryStateSummary::originating_mpi_node() const –> unsigned long
- pnear(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_PNearToArbitraryStateSummary) float ¶
Access the PNear value.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_PNearToArbitraryStateSummary::pnear() const –> double
- class pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_RMSDToBestSummary¶
Bases:
HierarchicalHybridJD_ResultsSummaryBase
A small helper class used by the HierarchicalHybridJDApplication class for transmitting RMSD information up the MPI hierarchy.
Vikram K. Mulligan (vmulligan.org)
- MPI_ranks_handling_message(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_ResultsSummaryBase) pyrosetta.rosetta.utility.vector1_int ¶
Get the list of procs that transmitted this JobResultsSummary.
Whenever a proc sends it to someone else, the receiving proc appends the sender’s rank here. This allows the director node to address an output request to the correct proc.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase::MPI_ranks_handling_message() const –> const class utility::vector1<int, class std::allocator<int> > &
- add_MPI_rank_handling_message(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_ResultsSummaryBase, new_proc: int) None ¶
Add a proc that handled this message to the list of procs that transmitted this JobResultsSummary.
Whenever a proc sends it to someone else, the receiving proc appends the sender’s rank here. This allows the director node to address an output request to the correct proc.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase::add_MPI_rank_handling_message(const int) –> void
- assign(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_RMSDToBestSummary, : pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_RMSDToBestSummary) pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_RMSDToBestSummary ¶
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_RMSDToBestSummary::operator=(const class protocols::cyclic_peptide_predict::HierarchicalHybridJD_RMSDToBestSummary &) –> class protocols::cyclic_peptide_predict::HierarchicalHybridJD_RMSDToBestSummary &
- clone(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_RMSDToBestSummary) pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_ResultsSummaryBase ¶
Clone operation: make a copy of this object, and return an owning pointer to the copy.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_RMSDToBestSummary::clone() const –> class std::shared_ptr<class protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase>
- jobindex_on_originating_node(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_ResultsSummaryBase) int ¶
Get the local index of the job on the node on which it was carried out.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase::jobindex_on_originating_node() const –> unsigned long
- originating_node_MPI_rank(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_ResultsSummaryBase) int ¶
Get the MPI rank of the process that initially carried out this job.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase::originating_node_MPI_rank() const –> int
- rmsd_to_best(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_RMSDToBestSummary) float ¶
Get the RMSD to the best structure.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_RMSDToBestSummary::rmsd_to_best() const –> const double &
- set_jobindex_on_originating_node(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_ResultsSummaryBase, index: int) None ¶
Set the local index of the job on the node on which it was carried out.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase::set_jobindex_on_originating_node(const unsigned long) –> void
- set_originating_node_MPI_rank(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_ResultsSummaryBase, rank: int) None ¶
Set the MPI rank of the process that initially carried out this job.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase::set_originating_node_MPI_rank(const int) –> void
- set_rmsd_to_best(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_RMSDToBestSummary, setting: float) None ¶
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_RMSDToBestSummary::set_rmsd_to_best(const double &) –> void
- class pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_ResultsSummaryBase¶
Bases:
pybind11_object
A pure virtual base class for the helper classes used by the HierarchicalHybridJDApplication class for transmitting information up the MPI hierarchy.
Vikram K. Mulligan (vmulligan.org)
- MPI_ranks_handling_message(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_ResultsSummaryBase) pyrosetta.rosetta.utility.vector1_int ¶
Get the list of procs that transmitted this JobResultsSummary.
Whenever a proc sends it to someone else, the receiving proc appends the sender’s rank here. This allows the director node to address an output request to the correct proc.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase::MPI_ranks_handling_message() const –> const class utility::vector1<int, class std::allocator<int> > &
- add_MPI_rank_handling_message(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_ResultsSummaryBase, new_proc: int) None ¶
Add a proc that handled this message to the list of procs that transmitted this JobResultsSummary.
Whenever a proc sends it to someone else, the receiving proc appends the sender’s rank here. This allows the director node to address an output request to the correct proc.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase::add_MPI_rank_handling_message(const int) –> void
- assign(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_ResultsSummaryBase, : pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_ResultsSummaryBase) pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_ResultsSummaryBase ¶
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase::operator=(const class protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase &) –> class protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase &
- clone(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_ResultsSummaryBase) pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_ResultsSummaryBase ¶
Clone operation: make a copy of this object, and return an owning pointer to the copy.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase::clone() const –> class std::shared_ptr<class protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase>
- jobindex_on_originating_node(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_ResultsSummaryBase) int ¶
Get the local index of the job on the node on which it was carried out.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase::jobindex_on_originating_node() const –> unsigned long
- originating_node_MPI_rank(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_ResultsSummaryBase) int ¶
Get the MPI rank of the process that initially carried out this job.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase::originating_node_MPI_rank() const –> int
- set_jobindex_on_originating_node(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_ResultsSummaryBase, index: int) None ¶
Set the local index of the job on the node on which it was carried out.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase::set_jobindex_on_originating_node(const unsigned long) –> void
- set_originating_node_MPI_rank(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_ResultsSummaryBase, rank: int) None ¶
Set the MPI rank of the process that initially carried out this job.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase::set_originating_node_MPI_rank(const int) –> void
- class pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_SASASummary¶
Bases:
HierarchicalHybridJD_ResultsSummaryBase
A class for storing information about solvent-exposed surface area and for transmitting it up the MPI hierarchy.
Vikram K. Mulligan (vmulligan.org)
- MPI_ranks_handling_message(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_ResultsSummaryBase) pyrosetta.rosetta.utility.vector1_int ¶
Get the list of procs that transmitted this JobResultsSummary.
Whenever a proc sends it to someone else, the receiving proc appends the sender’s rank here. This allows the director node to address an output request to the correct proc.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase::MPI_ranks_handling_message() const –> const class utility::vector1<int, class std::allocator<int> > &
- add_MPI_rank_handling_message(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_ResultsSummaryBase, new_proc: int) None ¶
Add a proc that handled this message to the list of procs that transmitted this JobResultsSummary.
Whenever a proc sends it to someone else, the receiving proc appends the sender’s rank here. This allows the director node to address an output request to the correct proc.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase::add_MPI_rank_handling_message(const int) –> void
- assign(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_SASASummary, : pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_SASASummary) pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_SASASummary ¶
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_SASASummary::operator=(const class protocols::cyclic_peptide_predict::HierarchicalHybridJD_SASASummary &) –> class protocols::cyclic_peptide_predict::HierarchicalHybridJD_SASASummary &
- clone(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_SASASummary) pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_ResultsSummaryBase ¶
Clone operation: make a copy of this object, and return an owning pointer to the copy.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_SASASummary::clone() const –> class std::shared_ptr<class protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase>
- fraction_hydrophobic_sasa(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_SASASummary) float ¶
Get the solvent-accessible hydrophobic surface area, as a fraction of the total surface area.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_SASASummary::fraction_hydrophobic_sasa() const –> const double &
- fraction_polar_sasa(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_SASASummary) float ¶
Get the solvent-accessible polar surface area, as a fraction of the total surface area.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_SASASummary::fraction_polar_sasa() const –> const double &
- hydrophobic_sasa(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_SASASummary) float ¶
Get the hydrophobic solvent-accessible surface area, in square Angstroms.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_SASASummary::hydrophobic_sasa() const –> const double &
- jobindex_on_originating_node(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_ResultsSummaryBase) int ¶
Get the local index of the job on the node on which it was carried out.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase::jobindex_on_originating_node() const –> unsigned long
- originating_node_MPI_rank(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_ResultsSummaryBase) int ¶
Get the MPI rank of the process that initially carried out this job.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase::originating_node_MPI_rank() const –> int
- polar_sasa(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_SASASummary) float ¶
Get the polar solvent-accessible surface area, in square Angstroms.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_SASASummary::polar_sasa() const –> const double &
- sasa(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_SASASummary) float ¶
Get the total solvent-accessible surface area, in square Angstroms.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_SASASummary::sasa() const –> const double &
- set(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_SASASummary, sasa: float, polar_sasa: float, hydrophobic_sasa: float) None ¶
Set total sasa, polar sasa, and hydrophobic sasa.
Computes fraction_polar_sasa_ and fraction_hydrophobic_sasa_.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_SASASummary::set(const double &, const double &, const double &) –> void
- set_jobindex_on_originating_node(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_ResultsSummaryBase, index: int) None ¶
Set the local index of the job on the node on which it was carried out.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase::set_jobindex_on_originating_node(const unsigned long) –> void
- set_originating_node_MPI_rank(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.HierarchicalHybridJD_ResultsSummaryBase, rank: int) None ¶
Set the MPI rank of the process that initially carried out this job.
C++: protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase::set_originating_node_MPI_rank(const int) –> void
- class pyrosetta.rosetta.protocols.cyclic_peptide_predict.PNearCalculator¶
Bases:
pybind11_object
A class to compute P_Near and DG_folding.
Vikram K. Mulligan (vmulligan.org)
- add_data_point(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.PNearCalculator, energy: float, rmsd: float) None ¶
Add a data point to the set used to compute PNear.
C++: protocols::cyclic_peptide_predict::PNearCalculator::add_data_point(const double, const double) –> void
- assign(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.PNearCalculator, : pyrosetta.rosetta.protocols.cyclic_peptide_predict.PNearCalculator) pyrosetta.rosetta.protocols.cyclic_peptide_predict.PNearCalculator ¶
C++: protocols::cyclic_peptide_predict::PNearCalculator::operator=(const class protocols::cyclic_peptide_predict::PNearCalculator &) –> class protocols::cyclic_peptide_predict::PNearCalculator &
- clone(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.PNearCalculator) pyrosetta.rosetta.protocols.cyclic_peptide_predict.PNearCalculator ¶
Clone operation: make a copy of this object, and return an owning pointer to the copy.
C++: protocols::cyclic_peptide_predict::PNearCalculator::clone() const –> class std::shared_ptr<class protocols::cyclic_peptide_predict::PNearCalculator>
- compute_pnear_and_dgfolding(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.PNearCalculator, pnear: float, Keq: float, dgfolding: float) None ¶
- Compute PNear and DeltaG_folding given the data points that have been
added previously using add_data_point().
The pnear, Keq, and dgfolding values are overwritten by this operation. (These are the outputs.)
C++: protocols::cyclic_peptide_predict::PNearCalculator::compute_pnear_and_dgfolding(double &, double &, double &) const –> void
- class pyrosetta.rosetta.protocols.cyclic_peptide_predict.SCPA_cyclization_type¶
Bases:
pybind11_object
An enum for the cyclization type.
If additional values are added, please add them to the SimpleCycpepPredictApplication::get_cyclization_name_from_type() function.
Members:
SCPA_n_to_c_amide_bond
SCPA_terminal_disulfide
SCPA_thioether_lariat
SCPA_nterm_isopeptide_lariat
SCPA_cterm_isopeptide_lariat
SCPA_sidechain_isopeptide
SCPA_invalid_type
SCPA_number_of_types
- SCPA_cterm_isopeptide_lariat = <SCPA_cyclization_type.SCPA_cterm_isopeptide_lariat: 5>¶
- SCPA_invalid_type = <SCPA_cyclization_type.SCPA_invalid_type: 7>¶
- SCPA_n_to_c_amide_bond = <SCPA_cyclization_type.SCPA_n_to_c_amide_bond: 1>¶
- SCPA_nterm_isopeptide_lariat = <SCPA_cyclization_type.SCPA_nterm_isopeptide_lariat: 4>¶
- SCPA_number_of_types = <SCPA_cyclization_type.SCPA_invalid_type: 7>¶
- SCPA_sidechain_isopeptide = <SCPA_cyclization_type.SCPA_sidechain_isopeptide: 6>¶
- SCPA_terminal_disulfide = <SCPA_cyclization_type.SCPA_terminal_disulfide: 2>¶
- SCPA_thioether_lariat = <SCPA_cyclization_type.SCPA_thioether_lariat: 3>¶
- property name¶
- property value¶
- class pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication¶
Bases:
pybind11_object
Application-level code for simple_cycpep_predict application.
Also called by the BOINC minirosetta app.
Vikram K. Mulligan, Baker laboratory (vmullig.edu)
- add_entry_to_octahedral_metal_positions(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, res1: int, res2: int, res3: int, res4: int, res5: int, res6: int, metal_type: str) None ¶
Adds an entry to the octahedral_metal_positions_ vector.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::add_entry_to_octahedral_metal_positions(const unsigned long, const unsigned long, const unsigned long, const unsigned long, const unsigned long, const unsigned long, const std::string &) –> void
- add_entry_to_square_planar_metal_positions(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, res1: int, res2: int, res3: int, res4: int, metal_type: str) None ¶
Adds an entry to the square_planar_metal_positions_ vector.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::add_entry_to_square_planar_metal_positions(const unsigned long, const unsigned long, const unsigned long, const unsigned long, const std::string &) –> void
- add_entry_to_square_pyramidal_metal_positions(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, res1: int, res2: int, res3: int, res4: int, res5: int, metal_type: str) None ¶
Adds an entry to the square_pyramidal_metal_positions_ vector.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::add_entry_to_square_pyramidal_metal_positions(const unsigned long, const unsigned long, const unsigned long, const unsigned long, const unsigned long, const std::string &) –> void
- add_entry_to_tetrahedral_metal_positions(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, res1: int, res2: int, res3: int, res4: int, metal_type: str) None ¶
Adds an entry to the tetrahedral_metal_positions_ vector.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::add_entry_to_tetrahedral_metal_positions(const unsigned long, const unsigned long, const unsigned long, const unsigned long, const std::string &) –> void
- add_entry_to_trigonal_planar_metal_positions(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, res1: int, res2: int, res3: int, metal_type: str) None ¶
Adds an entry to the trigonal_planar_metal_positions_ vector.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::add_entry_to_trigonal_planar_metal_positions(const unsigned long, const unsigned long, const unsigned long, const std::string &) –> void
- add_entry_to_trigonal_pyramidal_metal_positions(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, res1: int, res2: int, res3: int, metal_type: str) None ¶
Adds an entry to the trigonal_pyramidal_metal_positions_ vector.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::add_entry_to_trigonal_pyramidal_metal_positions(const unsigned long, const unsigned long, const unsigned long, const std::string &) –> void
- align_and_calculate_rmsd(*args, **kwargs)¶
Overloaded function.
align_and_calculate_rmsd(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, pose: pyrosetta.rosetta.core.pose.Pose, native_pose: pyrosetta.rosetta.core.pose.Pose) -> float
align_and_calculate_rmsd(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, pose: pyrosetta.rosetta.core.pose.Pose, native_pose: pyrosetta.rosetta.core.pose.Pose, skip_seq_comparison: bool) -> float
Align pose to native_pose, and return the RMSD between the two poses.
Assumes that the pose has already been de-permuted (i.e. the native and the pose line up). Only uses alpha-amino acids for the alignment, currently.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::align_and_calculate_rmsd(class core::pose::Pose &, const class core::pose::Pose &, const bool) const –> double
- assign(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, : pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication) pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication ¶
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::operator=(const class protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication &) –> class protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication &
- disable_cis_pro_sampling(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication) None ¶
Set cis proline sampling OFF.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::disable_cis_pro_sampling() –> void
- disable_total_energy_cutoff(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication) None ¶
Sets use_total_energy_cutoff_ to ‘false’.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::disable_total_energy_cutoff() –> void
- static get_cyclization_name_from_type(type: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SCPA_cyclization_type) str ¶
Given a cyclization name string, return its type enum.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::get_cyclization_name_from_type(const enum protocols::cyclic_peptide_predict::SCPA_cyclization_type) –> std::string
- static get_cyclization_type_from_name(name: str) pyrosetta.rosetta.protocols.cyclic_peptide_predict.SCPA_cyclization_type ¶
Given a cyclization type enum, return its name string.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::get_cyclization_type_from_name(const std::string &) –> enum protocols::cyclic_peptide_predict::SCPA_cyclization_type
- initialize_from_options(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication) None ¶
Initialize the application.
Initializes using the option system.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::initialize_from_options() –> void
- static register_options() None ¶
Register the set of options that this application uses (for the help menu).
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::register_options() –> void
- reset_octahedral_metal_positions(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication) None ¶
Resets the octahedral_metal_positions_ vector.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::reset_octahedral_metal_positions() –> void
- reset_square_planar_metal_positions(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication) None ¶
Resets the square_planar_metal_positions_ vector.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::reset_square_planar_metal_positions() –> void
- reset_square_pyramidal_metal_positions(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication) None ¶
Resets the square_pyramidal_metal_positions_ vector.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::reset_square_pyramidal_metal_positions() –> void
- reset_tetrahedral_metal_positions(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication) None ¶
Resets the tetrahedral_metal_positions_ vector.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::reset_tetrahedral_metal_positions() –> void
- reset_trigonal_planar_metal_positions(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication) None ¶
Resets the trigonal_planar_metal_positions_ vector.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::reset_trigonal_planar_metal_positions() –> void
- reset_trigonal_pyramidal_metal_positions(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication) None ¶
Resets the trigonal_pyramidal_metal_positions_ vector.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::reset_trigonal_pyramidal_metal_positions() –> void
- run(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication) None ¶
Actually run the application.
The initialize_from_options() function must be called before calling this. (Called by default constructor.)
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::run() const –> void
- set_D_alpha_compfile_contents(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, contents_in: str) None ¶
Allows external code to set the file contents for the D-alpha aa_composition file.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::set_D_alpha_compfile_contents(const std::string &) –> void
- set_D_beta_compfile_contents(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, contents_in: str) None ¶
Allows external code to set the file contents for the D-beta aa_composition file.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::set_D_beta_compfile_contents(const std::string &) –> void
- set_L_alpha_compfile_contents(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, contents_in: str) None ¶
Allows external code to set the file contents for the L-alpha aa_composition file.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::set_L_alpha_compfile_contents(const std::string &) –> void
- set_L_beta_compfile_contents(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, contents_in: str) None ¶
Allows external code to set the file contents for the L-beta aa_composition file.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::set_L_beta_compfile_contents(const std::string &) –> void
- set_abba_bins_binfile(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, binfile_in: str) None ¶
Set the bin transitions file.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::set_abba_bins_binfile(const std::string &) –> void
- set_allowed_residues_by_position(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, allowed_canonicals: pyrosetta.rosetta.std.map_unsigned_long_utility_vector1_std_string_std_allocator_std_string_t_std_allocator_std_pair_const_unsigned_long_utility_vector1_std_string_std_allocator_std_string_t, allowed_noncanonicals: pyrosetta.rosetta.std.map_unsigned_long_utility_vector1_std_string_std_allocator_std_string_t_std_allocator_std_pair_const_unsigned_long_utility_vector1_std_string_std_allocator_std_string_t) None ¶
- Allows external code to set the allowed residues by position, so that this needn’t be read directly
from disk.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::set_allowed_residues_by_position(const class std::map<unsigned long, class utility::vector1<std::string, class std::allocator<std::string > >, struct std::less<unsigned long>, class std::allocator<struct std::pair<const unsigned long, class utility::vector1<std::string, class std::allocator<std::string > > > > > &, const class std::map<unsigned long, class utility::vector1<std::string, class std::allocator<std::string > >, struct std::less<unsigned long>, class std::allocator<struct std::pair<const unsigned long, class utility::vector1<std::string, class std::allocator<std::string > > > > > &) –> void
- set_already_completed_job_count(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, count_in: int) None ¶
Set the number of jobs that this process has already completed.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::set_already_completed_job_count(const unsigned long) –> void
- set_angle_length_relax_rounds(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, rounds_in: int) None ¶
- Set the number of rounds of relaxation with flexible
bond angles and bond lengths.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::set_angle_length_relax_rounds(const unsigned long) –> void
- set_angle_relax_rounds(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, rounds_in: int) None ¶
- Set the number of rounds of relaxation with flexible
bond angles.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::set_angle_relax_rounds(const unsigned long) –> void
- set_cartesian_relax_rounds(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, rounds_in: int) None ¶
Set the number of rounds of Cartesian relaxation.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::set_cartesian_relax_rounds(const unsigned long) –> void
- set_cyclization_type(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, type_in: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SCPA_cyclization_type) None ¶
Set the cyclization type.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::set_cyclization_type(const enum protocols::cyclic_peptide_predict::SCPA_cyclization_type) –> void
- set_my_rank(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, rank_in: int) None ¶
If called by MPI code, the rank of the current process can be stored here.
Used for output of job summaries.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::set_my_rank(const int) –> void
- set_native(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, native: pyrosetta.rosetta.core.pose.Pose) None ¶
- Allows external code to provide a native, so that the SimpleCycpepPredictApplication doesn’t have to read
directly from disk.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::set_native(class std::shared_ptr<const class core::pose::Pose>) –> void
- set_nstruct(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, nstruct_in: int) None ¶
- Allows external code to override the number of structures that this should generate (otherwise
set by options system.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::set_nstruct(const unsigned long) –> void
- set_octahedral_metal_positions_from_string_vector(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, vect: pyrosetta.rosetta.utility.vector1_std_string) None ¶
- Given an input vector of strings of the form “res1,res2,res3,res4,metal_name”, parse this and populate
the octahedral_metal_positions_ vector.
Resets the octahedral_metal_positions_ vector.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::set_octahedral_metal_positions_from_string_vector(const class utility::vector1<std::string, class std::allocator<std::string > > &) –> void
- set_sample_cis_pro_frequency(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, freq_in: float) None ¶
Set the frequency with which we sample cis proline.
Implicitly sets sample_cis_pro_ to “true” if freq_in is not 0.0, “false” if it is.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::set_sample_cis_pro_frequency(const double &) –> void
- set_scorefxn(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, sfxn_in: pyrosetta.rosetta.core.scoring.ScoreFunction) None ¶
Sets the default scorefunction to use.
The scorefunction is cloned. The high-hbond version is constructed from this one. If necessary, the aa_composition score term will be turned on in that one; it needn’t be turned on in this one.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::set_scorefxn(class std::shared_ptr<const class core::scoring::ScoreFunction>) –> void
- set_sequence(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, seq: str) None ¶
- Allows external code to provide a sequence, so that the SimpleCycpepPredictApplication doesn’t have to read
directly from disk.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::set_sequence(const std::string &) –> void
- set_square_planar_metal_positions_from_string_vector(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, vect: pyrosetta.rosetta.utility.vector1_std_string) None ¶
- Given an input vector of strings of the form “res1,res2,res3,res4,metal_name”, parse this and populate
the square_pyramidal_metal_positions_ vector.
Resets the square_pyramidal_metal_positions_ vector.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::set_square_planar_metal_positions_from_string_vector(const class utility::vector1<std::string, class std::allocator<std::string > > &) –> void
- set_square_pyramidal_metal_positions_from_string_vector(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, vect: pyrosetta.rosetta.utility.vector1_std_string) None ¶
- Given an input vector of strings of the form “res1,res2,res3,res4,res5,metal_name”, parse this and populate
the square_pyramidal_metal_positions_ vector.
Resets the square_pyramidal_metal_positions_ vector.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::set_square_pyramidal_metal_positions_from_string_vector(const class utility::vector1<std::string, class std::allocator<std::string > > &) –> void
- set_suppress_checkpoints(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, suppress_checkpoints: bool) None ¶
Allows external code to suppress checkpointing, to prevent direct file I/O from disk.
Useful on Blue Gene.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::set_suppress_checkpoints(const bool) –> void
- set_tetrahedral_metal_positions_from_string_vector(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, vect: pyrosetta.rosetta.utility.vector1_std_string) None ¶
- Given an input vector of strings of the form “res1,res2,res3,res4,metal_name”, parse this and populate
the tetrahedral_metal_positions_ vector.
Resets the tetrahedral_metal_positions_ vector.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::set_tetrahedral_metal_positions_from_string_vector(const class utility::vector1<std::string, class std::allocator<std::string > > &) –> void
- set_total_energy_cutoff(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, value_in: float) None ¶
Set the total energy cutoff.
Also sets use_total_energy_cutoff_ to ‘true’.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::set_total_energy_cutoff(const double &) –> void
- set_trigonal_planar_metal_positions_from_string_vector(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, vect: pyrosetta.rosetta.utility.vector1_std_string) None ¶
- Given an input vector of strings of the form “res1,res2,res3,metal_name”, parse this and populate
the trigonal_planar_metal_positions_ vector.
Resets the trigonal_planar_metal_positions_ vector.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::set_trigonal_planar_metal_positions_from_string_vector(const class utility::vector1<std::string, class std::allocator<std::string > > &) –> void
- set_trigonal_pyramidal_metal_positions_from_string_vector(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, vect: pyrosetta.rosetta.utility.vector1_std_string) None ¶
- Given an input vector of strings of the form “res1,res2,res3,metal_name”, parse this and populate
the trigonal_pyramidal_metal_positions_ vector.
Resets the trigonal_pyramidal_metal_positions_ vector.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::set_trigonal_pyramidal_metal_positions_from_string_vector(const class utility::vector1<std::string, class std::allocator<std::string > > &) –> void
- set_use_chainbreak_energy(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, setting: bool) None ¶
- Set whether we should use the chainbreak energy (true) or constraints (false) to enforce
terminal amide bond geometry.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::set_use_chainbreak_energy(const bool) –> void
- set_use_rama_prepro_for_sampling(self: pyrosetta.rosetta.protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication, setting: bool) None ¶
Set whether we’re using RamaPrePro tables for sampling.
Setting this to “false” lets us use classic rama tables. True by default.
C++: protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication::set_use_rama_prepro_for_sampling(const bool) –> void
- pyrosetta.rosetta.protocols.cyclic_peptide_predict.is_canonical(resname: str) bool ¶
- Given a residue name, return true if this is one of the 20
canonical amino acids, false otherwise.
C++: protocols::cyclic_peptide_predict::is_canonical(const std::string &) –> bool
- pyrosetta.rosetta.protocols.cyclic_peptide_predict.read_file_into_string(output_string: str, filename: str, from_database: bool) None ¶
Given an ASCII file name, read the contents into a string. If from_database is true, the read is from the database.
The string that will be filled with the file contents. Overwritten by this operation.
The name of the file to read. If from_database is true, this is a relative database path.
If true, the file is assumed to be in the database. If false, the path is relative the execution directory, or is absolute.
C++: protocols::cyclic_peptide_predict::read_file_into_string(std::string &, const std::string &, const bool) –> void
- pyrosetta.rosetta.protocols.cyclic_peptide_predict.read_peptide_design_file(filename: str, allowed_canonicals_by_position: pyrosetta.rosetta.std.map_unsigned_long_utility_vector1_std_string_std_allocator_std_string_t_std_allocator_std_pair_const_unsigned_long_utility_vector1_std_string_std_allocator_std_string_t, allowed_noncanonicals_by_position: pyrosetta.rosetta.std.map_unsigned_long_utility_vector1_std_string_std_allocator_std_string_t_std_allocator_std_pair_const_unsigned_long_utility_vector1_std_string_std_allocator_std_string_t) None ¶
- Given a filename, read and parse the file, returning a list of canonical residues allowed at each position
and a list of noncanonicals allowed at each position.
This does the actual file read. It is NOT THREADSAFE. The file format is a series of lines with the pattern: residue_index residuetype_1_fullname residuetype_2_fullname residuetype_3_fullname … Anything after a pound sign should be ignored. A line with DEFAULT in place of the resiude index should be interpreted as providing default values, which should be stored as map key 0.
The file name from which we’ll read.
A map of [position->vector of strings of full names] listing the allowed canonical residue types at each position. Reset and populated by this function. Key 0 indicates default settings applied anywhere that lacks a map key.
A map of [position->vector of strings of full names] listing the allowed noncanonical residue types at each position. Reset and populated by this function. Key 0 indicates default settings applied anywhere that lacks a map key.
C++: protocols::cyclic_peptide_predict::read_peptide_design_file(const std::string &, class std::map<unsigned long, class utility::vector1<std::string, class std::allocator<std::string > >, struct std::less<unsigned long>, class std::allocator<struct std::pair<const unsigned long, class utility::vector1<std::string, class std::allocator<std::string > > > > > &, class std::map<unsigned long, class utility::vector1<std::string, class std::allocator<std::string > >, struct std::less<unsigned long>, class std::allocator<struct std::pair<const unsigned long, class utility::vector1<std::string, class std::allocator<std::string > > > > > &) –> void
- pyrosetta.rosetta.protocols.cyclic_peptide_predict.register_with_citation_manager() None ¶
Registers the simple_cycpep_predict application with the CitationManager.
Cites Bhardwaj et al. 2016, Hosseinzadeh et al. 2017, Mulligan et al. 2021.
C++: protocols::cyclic_peptide_predict::register_with_citation_manager() –> void