| Home | Trees | Indices | Help |
|---|
|
|
object --+
|
??.instance --+
|
RingConformerSet
core/chemical/RingConformerSet.hh:46
|
|||
|
|||
|
|||
|
|||
|
|||
|
|||
|
|||
|
|||
|
|||
|
|||
|
|||
|
|||
|
|||
|
|||
|
|||
|
|||
|
Inherited from Inherited from |
|||
|
|||
__instance_size__ = 32
|
|||
|
|||
|
Inherited from |
|||
|
|||
__init__( (object)arg1, (int)ring_size, (str)lowest_conformer, (vector1_string)low_conformers) -> None :
Standard constructor
C++ signature :
void __init__(_object*,unsigned long,std::string,utility::vector1<std::string, std::allocator<std::string> >)
__init__( (object)arg1, (RingConformerSet)object_to_copy) -> None :
Copy constructor
C++ signature :
void __init__(_object*,core::chemical::RingConformerSet)
|
helper for pickle
|
__str__( (RingConformerSet)arg1) -> object :
C++ signature :
_object* __str__(core::chemical::RingConformerSet {lvalue})
|
assign( (RingConformerSet)arg1, (RingConformerSet)object_to_copy) -> RingConformerSet :
core/chemical/RingConformerSet.hh:59
C++ signature :
core::chemical::RingConformerSet {lvalue} assign(core::chemical::RingConformerSet {lvalue},core::chemical::RingConformerSet)
|
get_all_nondegenerate_conformers( (RingConformerSet)arg1) -> object :
Return a list of all nondegenerate conformers in the set.
C++ signature :
utility::vector1<core::chemical::RingConformer, std::allocator<core::chemical::RingConformer> > get_all_nondegenerate_conformers(core::chemical::RingConformerSet {lvalue})
|
get_ideal_conformer_by_CP_parameters( (RingConformerSet)arg1, (vector1_Real)parameters) -> RingConformer :
Return the conformer that is the best fit for the provided Cremer-Pople parameters.
C++ signature :
core::chemical::RingConformer get_ideal_conformer_by_CP_parameters(core::chemical::RingConformerSet {lvalue},utility::vector1<double, std::allocator<double> >)
|
get_ideal_conformer_by_name( (RingConformerSet)arg1, (str)name) -> RingConformer :
Return the conformer corresponding to the requested name.
C++ signature :
core::chemical::RingConformer get_ideal_conformer_by_name(core::chemical::RingConformerSet {lvalue},std::string)
|
get_ideal_conformer_from_nus( (RingConformerSet)arg1, (vector1_Real)angles) -> RingConformer :
Return the conformer that is the best fit for the provided list of nu angles.
C++ signature :
core::chemical::RingConformer get_ideal_conformer_from_nus(core::chemical::RingConformerSet {lvalue},utility::vector1<double, std::allocator<double> >)
|
get_lowest_energy_conformer( (RingConformerSet)arg1) -> RingConformer :
Return the conformer that is known from studies (if available) to be the lowest energy ring conformer.
C++ signature :
core::chemical::RingConformer get_lowest_energy_conformer(core::chemical::RingConformerSet {lvalue})
|
get_random_conformer( (RingConformerSet)arg1) -> RingConformer :
Return a random conformer from the set.
C++ signature :
core::chemical::RingConformer get_random_conformer(core::chemical::RingConformerSet {lvalue})
|
get_random_local_min_conformer( (RingConformerSet)arg1) -> RingConformer :
Return a random conformer from the subset of conformers that are local minima.
C++ signature :
core::chemical::RingConformer get_random_local_min_conformer(core::chemical::RingConformerSet {lvalue})
|
low_energy_conformers_are_known( (RingConformerSet)arg1) -> bool :
Are the low-energy conformers known for this set?
C++ signature :
bool low_energy_conformers_are_known(core::chemical::RingConformerSet {lvalue})
|
ring_size( (RingConformerSet)arg1) -> int :
Return the ring size of the conformers in this set.
C++ signature :
unsigned long ring_size(core::chemical::RingConformerSet {lvalue})
|
show( (RingConformerSet)arg1, (OStream)output) -> None :
Generate string representation of RingConformerSet for debugging purposes.
C++ signature :
void show(core::chemical::RingConformerSet {lvalue},std::ostream {lvalue})
show( (RingConformerSet)arg1, (OStream)output) -> None :
C++ signature :
void show(RingConformerSet_exposer_callback {lvalue},std::ostream {lvalue})
|
size( (RingConformerSet)arg1) -> int :
Return the size of the conformer set.
C++ signature :
unsigned long size(core::chemical::RingConformerSet {lvalue})
|
| Home | Trees | Indices | Help |
|---|
| Generated by Epydoc 3.0.1 on Sat Jun 6 00:11:06 2015 | http://epydoc.sourceforge.net |