schrodinger.energy module¶
schrodinger::energy C++ wrappers
-
class
schrodinger.energy.ANIIncompatibleException¶ schrodinger::energy::ANIIncompatibleException
-
__init__(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
-
append()¶ appends another ‘this’ object
-
next()¶ returns the next ‘this’ object
-
-
class
schrodinger.energy.AOMComplex¶ schrodinger::energy::AOMComplex
-
__init__(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
-
append()¶ appends another ‘this’ object
-
m_ligand_indices¶ schrodinger::energy::AOMComplex.m_ligand_indices
-
m_ligand_parameters¶ schrodinger::energy::AOMComplex.m_ligand_parameters
-
m_ligand_types¶ schrodinger::energy::AOMComplex.m_ligand_types
-
m_metal_index¶ schrodinger::energy::AOMComplex.m_metal_index
-
m_metal_occupancy¶ schrodinger::energy::AOMComplex.m_metal_occupancy
-
m_metal_type¶ schrodinger::energy::AOMComplex.m_metal_type
-
m_subsidiary_map¶ schrodinger::energy::AOMComplex.m_subsidiary_map
-
next()¶ returns the next ‘this’ object
-
setMetalOccupancyDiagonal(d_occ)¶
-
-
class
schrodinger.energy.AOMEnergyOutput¶ schrodinger::energy::AOMEnergyOutput
-
__init__(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
-
append()¶ appends another ‘this’ object
-
eigenvalues¶ schrodinger::energy::AOMEnergyOutput.eigenvalues
-
energy¶ schrodinger::energy::AOMEnergyOutput.energy
-
forces¶ schrodinger::energy::AOMEnergyOutput.forces
-
next()¶ returns the next ‘this’ object
-
-
class
schrodinger.energy.AOMManager¶ schrodinger::energy::AOMManager
-
__init__(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
-
append()¶ appends another ‘this’ object
-
assign_aom_parameters(st) → std::vector< schrodinger::energy::AOMComplex,std::allocator< schrodinger::energy::AOMComplex > >¶
-
next()¶ returns the next ‘this’ object
-
-
class
schrodinger.energy.AOMParameter¶ schrodinger::energy::AOMParameter
-
__init__(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
-
append()¶ appends another ‘this’ object
-
m_aom_hybrid¶ schrodinger::energy::AOMParameter.m_aom_hybrid
-
m_aom_pix¶ schrodinger::energy::AOMParameter.m_aom_pix
-
m_aom_piy¶ schrodinger::energy::AOMParameter.m_aom_piy
-
m_aom_sigma¶ schrodinger::energy::AOMParameter.m_aom_sigma
-
m_morse_alpha¶ schrodinger::energy::MorseParameters.m_morse_alpha
-
m_morse_d¶ schrodinger::energy::MorseParameters.m_morse_d
-
m_morse_r0¶ schrodinger::energy::MorseParameters.m_morse_r0
-
next()¶ returns the next ‘this’ object
-
-
class
schrodinger.energy.AniEnergyOutput¶ schrodinger::energy::AniEnergyOutput
-
__init__(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
-
append()¶ appends another ‘this’ object
-
atomic_energies¶ schrodinger::energy::AniEnergyOutput.atomic_energies
-
energy¶ schrodinger::energy::AniEnergyOutput.energy
-
gradient¶ schrodinger::energy::AniEnergyOutput.gradient
-
next()¶ returns the next ‘this’ object
-
standard_deviation¶ schrodinger::energy::AniEnergyOutput.standard_deviation
-
-
class
schrodinger.energy.AniPredictor¶ schrodinger::energy::AniPredictor
-
ANY_GPU= -1¶
-
NO_GPU= -2¶
-
__init__(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
-
append()¶ appends another ‘this’ object
-
getEnergyOutput(st) → AniEnergyOutput¶ getEnergyOutput(coords, atomic_numbers, pbc_ptr=0) -> AniEnergyOutput getEnergyOutput(coords, atomic_numbers) -> AniEnergyOutput
-
gpu() → int¶
-
isCompatible(st) → bool¶ isCompatible(atomic_numbers) -> bool
-
next()¶ returns the next ‘this’ object
-
-
class
schrodinger.energy.MorseParameters¶ schrodinger::energy::MorseParameters
-
__init__(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
-
append()¶ appends another ‘this’ object
-
m_morse_alpha¶ schrodinger::energy::MorseParameters.m_morse_alpha
-
m_morse_d¶ schrodinger::energy::MorseParameters.m_morse_d
-
m_morse_r0¶ schrodinger::energy::MorseParameters.m_morse_r0
-
next()¶ returns the next ‘this’ object
-
-
schrodinger.energy.computeMorseEnergy(params, r) → double¶
-
schrodinger.energy.computeMorseGradients(params, bond_vector, r) → Eigen::Vector3d¶
-
schrodinger.energy.get_aom_energy(metal_complex, st, compute_force) → AOMEnergyOutput¶ get_aom_energy(st, aom_manager, compute_force) -> std::vector< schrodinger::energy::AOMEnergyOutput,std::allocator< schrodinger::energy::AOMEnergyOutput > >
-
schrodinger.energy.weakref_proxy()¶ proxy(object[, callback]) – create a proxy object that weakly references ‘object’. ‘callback’, if given, is called with a reference to the proxy when ‘object’ is about to be finalized.