schrodinger.energy module¶

schrodinger::energy C++ wrappers

class schrodinger.energy.ANIIncompatibleException¶

schrodinger::energy::ANIIncompatibleException

__init__(*args, **kwargs)¶

class schrodinger.energy.ANIModel¶

SCHRODINGER = 1¶

ANI_1CCX = 2¶

DESMOND = 3¶

class schrodinger.energy.ANIPrecision¶

SINGLE = 4¶

DOUBLE = 8¶

class schrodinger.energy.AniEnergyOutput¶

schrodinger::energy::AniEnergyOutput

__init__(*args, **kwargs)¶

atomic_energies¶

energy¶

gradient¶

standard_deviation¶

class schrodinger.energy.AniPredictor¶

schrodinger::energy::AniPredictor

ANY_GPU = -1¶

NO_GPU = -2¶

__init__(*args, **kwargs)¶

getEnergyOutput(self, st) → AniEnergyOutput¶
getEnergyOutput(self, coords, atomic_numbers, pbc_ptr=None) → AniEnergyOutput

gpu(self) → int¶

isCompatible(self, st) → bool¶
isCompatible(self, atomic_numbers) → bool

class schrodinger.energy.AomComplex¶

schrodinger::energy::AomComplex

__init__(*args, **kwargs)¶

static create(metal_ff_manager, st, metal_index, metal_type, metal_ligand_cutoff) → std::shared_ptr< schrodinger::energy::MonoMetalComplex >¶

getDOrbitalOccupancy(self) → schrodinger::energy::Matrix5i const &¶

getOutput(self, xyz, compute_grad=DISABLE) → MetalComplexOutput¶

m_ligand_parameters¶

m_metal_occupancy¶

m_subsidiary_atom_counts¶

schrodinger.energy.AomComplex_create(metal_ff_manager, st, metal_index, metal_type, metal_ligand_cutoff) → std::shared_ptr< schrodinger::energy::MonoMetalComplex >¶

class schrodinger.energy.AomParamKeys¶

schrodinger::energy::AomParamKeys

HYBRID = 'Hybrid'¶

KEYS = ('Sigma', 'Hybrid', 'PiX', 'PiY')¶

PIX = 'PiX'¶

PIY = 'PiY'¶

SIGMA = 'Sigma'¶

__init__(*args, **kwargs)¶

class schrodinger.energy.AomParameter¶

schrodinger::energy::AomParameter

__init__(*args, **kwargs)¶

m_aom_hybrid¶

m_aom_pix¶

m_aom_piy¶

m_aom_sigma¶

toArray(self) → std::array< float,4 >¶

class schrodinger.energy.ConcreteMetalSystem¶

schrodinger::energy::ConcreteMetalSystem

__init__(*args, **kwargs)¶

evaluateFlucCT(self, coords, atom_count, onsite_esp_data, coul_propagator_data, forces) → FlucCTOutput¶
evaluateFlucCT(self, fluc_ct_calculator, initial_guess, atom_count, onsite_esp_data, coul_propagator_data, forces) → FlucCTOutput

evaluateLfmm(self, st) → LfmmOutput¶
evaluateLfmm(self, coords) → LfmmOutput

getFlucCTSystem(self) → FlucCTSystem¶

getLigandIndices(self, component, primary_only=False) → std::vector< unsigned int,std::allocator< unsigned int > > const &¶

getMonoMetalComplexes(self) → std::vector< std::shared_ptr< schrodinger::energy::MonoMetalComplex >,std::allocator< std::shared_ptr< schrodinger::energy::MonoMetalComplex > > > const &¶

class schrodinger.energy.CoulPropagatorData¶

schrodinger::energy::CoulPropagatorData

__init__(*args, **kwargs)¶

adj_list¶

propagators¶

class schrodinger.energy.DummyComplex¶

schrodinger::energy::DummyComplex

__init__(*args, **kwargs)¶

static create(metal_ff_manager, st, m_index, m_type, metal_ligand_cutoff) → std::shared_ptr< schrodinger::energy::MonoMetalComplex >¶

getOutput(self, xyz, compute_grad=DISABLE) → MetalComplexOutput¶

schrodinger.energy.DummyComplex_create(metal_ff_manager, st, m_index, m_type, metal_ligand_cutoff) → std::shared_ptr< schrodinger::energy::MonoMetalComplex >¶

class schrodinger.energy.FlucCTCalculator¶

schrodinger::energy::FlucCTCalculator

__init__(*args, **kwargs)¶

createGuessZeros(self) → Eigen::MatrixXd¶

evaluate(self, onsite_esp_data, initial_guess=None, compute_force=True) → std::pair< schrodinger::energy::FlucCTOutput,schrodinger::energy::FlucCTIntermediateOutput >¶

class schrodinger.energy.FlucCTIntermediateOutput¶

schrodinger::energy::FlucCTIntermediateOutput

__init__(*args, **kwargs)¶

charge_transfer_matrix¶

ligand_screened_occupation_transfers¶

local_energy_gradients¶

metal_screened_occupation_transfers¶

class schrodinger.energy.FlucCTOutput¶

schrodinger::energy::FlucCTOutput

__init__(*args, **kwargs)¶

energy¶

ligand_charge_transfers¶

metal_charge_transfers¶

class schrodinger.energy.FlucCTParamKeys¶

schrodinger::energy::FlucCTParamKeys

CHI = 'chi'¶

HARDNESS = 'hardness'¶

MIDPOINT = 'r0'¶

PARAM_KEYS = ('chi', 'hardness')¶

RATE = 'k'¶

SIGMOID_KEYS = ('r0', 'k')¶

__init__(*args, **kwargs)¶

class schrodinger.energy.FlucCTParameter¶

schrodinger::energy::FlucCTParameter

__init__(*args, **kwargs)¶

m_chi¶

m_hardness¶

toArray(self) → std::array< float,2 >¶

class schrodinger.energy.FlucCTSigmoid¶

schrodinger::energy::FlucCTSigmoid

__init__(*args, **kwargs)¶

m_k¶

m_r0¶

toArray(self) → std::array< float,2 >¶

class schrodinger.energy.FlucCTSystem¶

schrodinger::energy::FlucCTSystem

__init__(*args, **kwargs)¶

evaluate(self, metal_coords, ligand_coords, onsite_esp_data, initial_guess=None) → std::pair< schrodinger::energy::FlucCTOutput,schrodinger::energy::FlucCTIntermediateOutput >¶

getLigandIndices(self) → std::vector< unsigned int,std::allocator< unsigned int > > const &¶

getLigandTypes(self) → std::vector< schrodinger::energy::FlucCTLigandType,std::allocator< schrodinger::energy::FlucCTLigandType > > const &¶

getMetalIndices(self) → std::vector< unsigned int,std::allocator< unsigned int > > const &¶

getMetalTypes(self) → std::vector< schrodinger::energy::FlucCTLigandType,std::allocator< schrodinger::energy::FlucCTLigandType > > const &¶

getParameters(self) → std::vector< schrodinger::energy::ParamVector,std::allocator< schrodinger::energy::ParamVector > >¶

getSigmoidParameters(self) → schrodinger::energy::ParamVector¶

setParameters(self, params)¶

setSigmoidParameters(self, params)¶

class schrodinger.energy.IterativeMlffModel¶

schrodinger::energy::IterativeMlffModel

__init__(*args, **kwargs)¶

configureForSystem(self, atomic_numbers, net_charge, has_pbc) → MlffSystemPredictor¶

getFixedInteractions(self) → MlffFixedInteractions¶

getPostProcessSteps(self) → MlffPostProcessSteps¶

class schrodinger.energy.LfmmComplex¶

schrodinger::energy::LfmmComplex

__init__(*args, **kwargs)¶

static create(metal_ff_manager, st, metal_index, metal_type, metal_ligand_cutoff) → std::shared_ptr< schrodinger::energy::MonoMetalComplex >¶

getDOrbitalOccupancy(self) → schrodinger::energy::Matrix5i const &¶

getOutput(self, xyz, compute_grad=DISABLE) → MetalComplexOutput¶

schrodinger.energy.LfmmComplex_create(metal_ff_manager, st, metal_index, metal_type, metal_ligand_cutoff) → std::shared_ptr< schrodinger::energy::MonoMetalComplex >¶

class schrodinger.energy.LfmmOutput¶

schrodinger::energy::LfmmOutput

__init__(*args, **kwargs)¶

all_ligand_gradients¶

aom_energy¶

eigenvalues¶

metal_gradients¶

morse_energy¶

potential_energy¶

class schrodinger.energy.LfmmParameter¶

schrodinger::energy::LfmmParameter

__init__(*args, **kwargs)¶

m_aom¶

m_morse¶

toArray(self) → std::array< float,7 >¶

class schrodinger.energy.MetalComplexOutput¶

schrodinger::energy::MetalComplexOutput

__init__(*args, **kwargs)¶

aom_energy¶

eigenvalues¶

gradients¶

morse_energy¶

class schrodinger.energy.MetalForceFieldComponent¶

LIGAND_FIELD = 0¶

CHARGE_TRANSFER = 1¶

class schrodinger.energy.MetalForceFieldEnergy¶

schrodinger::energy::MetalForceFieldEnergy

__init__(*args, **kwargs)¶

aom_energy¶

fluc_ct_energy¶

morse_energy¶

class schrodinger.energy.MetalForceFieldManager¶

schrodinger::energy::MetalForceFieldManager

__init__(*args, **kwargs)¶

assignLigandTypes(self, st, component) → std::map< unsigned int,schrodinger::energy::LigandType,std::less< unsigned int >,std::allocator< std::pair< unsigned int const,schrodinger::energy::LigandType > > >¶

assignMetalTypes(self, st) → std::map< unsigned int,schrodinger::energy::MetalType,std::less< unsigned int >,std::allocator< std::pair< unsigned int const,schrodinger::energy::MetalType > > >¶

assignParameters(self, metal_ff_typer, fluc_ct, metal_ligand_cutoff=DEFAULT_METAL_LIGAND_CUTOFF) → VecMetalSystem¶
assignParameters(self, st, monometal_complex_type, fluc_ct, metal_ligand_cutoff=DEFAULT_METAL_LIGAND_CUTOFF, metal_ff_typer_policy={}) → VecMetalSystem

getAomParameters(self, metal_type, ligand_type) → AomParameter¶

getDOrbitalOccupancies(self, st, metal_index, metal_type) → schrodinger::energy::Vector5i¶

getFlucCTLigandParameters(self, ligand_type) → FlucCTParameter¶

getFlucCTMetalParameters(self, metal_type) → FlucCTParameter¶

getFlucCTSigmoidParameters(self, metal_type) → FlucCTSigmoid¶

getLfmmParameters(self, metal_type, ligand_type) → LfmmParameter¶

getMorseParameters(self, metal_type, ligand_type) → MorseParameter¶

getParameters(self, param_select, type_key) → std::vector< float,std::allocator< float > >¶

getRestraint(self, metal_smarts, ligand_smarts) → std::string¶

getSubsidiaryAtoms(self, ct, ligand_index) → std::vector< unsigned int,std::allocator< unsigned int > >¶

getTyper(self, st, monometal_complex_type, metal_ff_typer_policy={}) → MetalForceFieldTyper¶

setAomParameters(self, metal_type, ligand_type, parameter)¶

setFlucCTLigandParameters(self, ligand_type, parameter)¶

setFlucCTMetalParameters(self, metal_type, parameter)¶

setFlucCTSigmoidParameters(self, metal_type, parameter)¶

setLfmmParameters(self, metal_type, ligand_type, parameter)¶

setMorseParameters(self, metal_type, ligand_type, parameter)¶

setParameters(self, param_select, type_key, param_values)¶

toString(self) → std::string¶

writeJson(self, file_path)¶

class schrodinger.energy.MetalForceFieldSpec¶

schrodinger::energy::MetalForceFieldSpec

__init__(*args, **kwargs)¶

metal_atom_type¶

metal_index¶

monometal_complex_type¶

class schrodinger.energy.MetalForceFieldTyper¶

schrodinger::energy::MetalForceFieldTyper

__init__(*args, **kwargs)¶

class schrodinger.energy.MetalForceFieldTyperPolicy¶

schrodinger::energy::MetalForceFieldTyperPolicy

__init__(*args, **kwargs)¶

distance_cutoff¶

monometal_systems_only¶

class schrodinger.energy.MetalParameterType¶

LFMM = 0¶

AOM = 1¶

MORSE = 2¶

FLUC_CT_METAL = 3¶

FLUC_CT_METAL_SIGMOID = 4¶

FLUC_CT_LIGAND = 5¶

class schrodinger.energy.MetalSystem¶

schrodinger::energy::MetalSystem

__init__(*args, **kwargs)¶

evaluateFlucCT(self, coords, atom_count, onsite_esp_data, coul_propagator_data, forces) → FlucCTOutput¶
evaluateFlucCT(self, fluc_ct_calculator, initial_guess, atom_count, onsite_esp_data, coul_propagator_data, forces) → FlucCTOutput

evaluateFlucCTLocal(self, coords, atom_count, onsite_esp_data, forces) → std::pair< schrodinger::energy::FlucCTOutput,schrodinger::energy::FlucCTIntermediateOutput >¶

evaluateLfmm(self, st) → LfmmOutput¶
evaluateLfmm(self, coords) → LfmmOutput

flucCTEnabled(self) → bool¶

getLigandIndices(self, component, primary_only=False) → std::vector< unsigned int,std::allocator< unsigned int > > const &¶

getLigandTypes(self, component) → std::vector< schrodinger::energy::LigandType,std::allocator< schrodinger::energy::LigandType > > const &¶

getMetalIndices(self) → std::vector< unsigned int,std::allocator< unsigned int > >¶

getMetalTypes(self) → std::vector< schrodinger::energy::MetalType,std::allocator< schrodinger::energy::MetalType > >¶

getParameters(self, component) → std::vector< schrodinger::energy::ParamVector,std::allocator< schrodinger::energy::ParamVector > >¶

getPrimarySubAtomMaps(self) → std::vector< schrodinger::energy::PrimarySubAtomMap,std::allocator< schrodinger::energy::PrimarySubAtomMap > >¶

getSigmoidParameters(self) → schrodinger::energy::ParamVector¶

setParameters(self, params, component)¶

setSigmoidParameters(self, params)¶

class schrodinger.energy.MlffDeviceConfig¶

schrodinger::energy::MlffDeviceConfig

__init__(*args, **kwargs)¶

api_data¶

static deviceToStr(device) → std::string¶

execution¶

precision¶

run_as_graph¶

schrodinger.energy.MlffDeviceConfig_deviceToStr(device) → std::string¶

class schrodinger.energy.MlffDeviceType¶

Cpu = 0¶

Cuda = 1¶

class schrodinger.energy.MlffElectrostatics¶

schrodinger::energy::MlffElectrostatics

__init__(*args, **kwargs)¶

potentials¶

class schrodinger.energy.MlffEnergyUnit¶

Hartree = 0¶

KcalPerMol = 1¶

class schrodinger.energy.MlffFixedInteractionType¶

Electrostatics = 0¶

D3Dispersion = 1¶

Xtb = 2¶

class schrodinger.energy.MlffFixedInteractions¶

schrodinger::energy::MlffFixedInteractions

__init__(*args, **kwargs)¶

disableD3Dispersion(self)¶

enableBaseEnergies(self)¶

getXtbParams(self) → MlffXtbParams¶

hasElectrostatics(self) → bool¶

hasXtbContribution(self) → bool¶

setXtbParams(self, xtb_params)¶

substituteElectrostatics(self, electrostatics)¶

supportsD3Dispersion(self) → bool¶

class schrodinger.energy.MlffInput¶

schrodinger::energy::MlffInput

__init__(*args, **kwargs)¶

getNumParticles(self) → int¶

printTensors(self)¶

rawPtrsView(self) → schrodinger::energy::MlffInputDataPtrs &¶

setAtomicCoordinate(self, particle_id, x, y, z)¶

setCell(self, dim, x, y, z)¶

class schrodinger.energy.MlffModel¶

schrodinger::energy::MlffModel

__init__(*args, **kwargs)¶

getFixedInteractions(self) → MlffFixedInteractions¶

getPostProcessSteps(self) → MlffPostProcessSteps¶

modelTypeName(self) → std::string¶

preCheckCompatibility(self, atomic_numbers, net_charge, has_pbc)¶
preCheckCompatibility(self, st) → None

runInference(self, coordinates, atomic_numbers, net_charge, pbc=0) → std::unique_ptr< schrodinger::energy::MlffOutput >¶
runInference(self, st) → std::unique_ptr< schrodinger::energy::MlffOutput >

class schrodinger.energy.MlffModelType¶

schrodinger::energy::MlffModelType

DESMOND_EXCLUSIONS = <Swig Object of type 'std::vector< enum schrodinger::energy::MlffModelTypeLimitation,std::allocator< enum schrodinger::energy::MlffModelTypeLimitation > > *'>¶

JAGUAR_EXCLUSIONS = <Swig Object of type 'std::vector< enum schrodinger::energy::MlffModelTypeLimitation,std::allocator< enum schrodinger::energy::MlffModelTypeLimitation > > *'>¶

__init__(*args, **kwargs)¶

getModelDirectory(self) → std::string¶

getModelTypeStr(self) → std::string¶

getOfficialMlffType(self) → schrodinger::energy::OfficialMlffType¶

static getOfficialModelTypes(exclusions={}) → std::vector< std::string,std::allocator< std::string > >¶

static lowerCaseStrToOfficialStr(official_model_type_str) → std::string¶

static officialTypeToStr(model_option) → std::string¶

class schrodinger.energy.MlffModelTypeLimitation¶

PbcIncompatible = 0¶

schrodinger.energy.MlffModelType_DESMOND_EXCLUSIONS_get()¶

schrodinger.energy.MlffModelType_JAGUAR_EXCLUSIONS_get()¶

schrodinger.energy.MlffModelType_getOfficialModelTypes(exclusions={}) → std::vector< std::string,std::allocator< std::string > >¶

schrodinger.energy.MlffModelType_lowerCaseStrToOfficialStr(official_model_type_str) → std::string¶

schrodinger.energy.MlffModelType_officialTypeToStr(model_option) → std::string¶

class schrodinger.energy.MlffOutput¶

schrodinger::energy::MlffOutput

__init__(*args, **kwargs)¶

getAtomicEnergy(self, particle_id) → float¶

getCharge(self, particle_id) → float¶

getForce(self, particle_id, dim) → double¶

getTotalEnergy(self) → double¶

getVirial(self) → Eigen::Matrix3f¶

printTensors(self)¶

rawPtrsView(self) → schrodinger::energy::MlffOutputDataPtrs const &¶

class schrodinger.energy.MlffPostProcessSteps¶

schrodinger::energy::MlffPostProcessSteps

__init__(*args, **kwargs)¶

do_force¶

do_virial¶

energy_scaling¶

class schrodinger.energy.MlffPrecision¶

Single = 0¶

Double = 1¶

class schrodinger.energy.MlffSystemPredictor¶

schrodinger::energy::MlffSystemPredictor

__init__(*args, **kwargs)¶

input(self) → MlffInput¶

output(self) → MlffOutput¶

runInference(self)¶

class schrodinger.energy.MlffXtbParams¶

schrodinger::energy::MlffXtbParams

__init__(*args, **kwargs)¶

solvent¶

solvent_model¶

class schrodinger.energy.MonoMetalComplex¶

schrodinger::energy::MonoMetalComplex

__init__(*args, **kwargs)¶

getAllLigandIndices(self) → std::vector< unsigned int,std::allocator< unsigned int > > const &¶

getMetalIndex(self) → unsigned int¶

getMetalType(self) → schrodinger::energy::MetalType¶

getMonoMetalComplexType(self) → schrodinger::energy::MonoMetalComplexType¶

getOutput(self, xyz, compute_grad=DISABLE) → MetalComplexOutput¶

getParameters(self) → schrodinger::energy::ParamVector¶

getPrimaryLigandIndices(self) → std::vector< unsigned int,std::allocator< unsigned int > >¶

getPrimaryLigandTypes(self) → std::vector< schrodinger::energy::LigandType,std::allocator< schrodinger::energy::LigandType > > const &¶

getPrimarySubAtomMap(self) → schrodinger::energy::PrimarySubAtomMap¶

m_ligand_indices¶

m_ligand_types¶

m_metal_index¶

m_metal_type¶

m_primary_ligand_mask¶

setParameters(self, params)¶

class schrodinger.energy.MonoMetalComplexType¶

LFMM = 0¶

AOM = 1¶

MORSE = 2¶

DUMMY = 3¶

class schrodinger.energy.MorseComplex¶

schrodinger::energy::MorseComplex

__init__(*args, **kwargs)¶

static create(metal_ff_manager, st, metal_index, metal_type, metal_ligand_cutoff) → std::shared_ptr< schrodinger::energy::MonoMetalComplex >¶

getOutput(self, xyz, compute_grad=DISABLE) → MetalComplexOutput¶

m_ligand_parameters¶

schrodinger.energy.MorseComplex_create(metal_ff_manager, st, metal_index, metal_type, metal_ligand_cutoff) → std::shared_ptr< schrodinger::energy::MonoMetalComplex >¶

class schrodinger.energy.MorseParamKeys¶

schrodinger::energy::MorseParamKeys

ALPHA = 'alpha'¶

KEYS = ('Well-depth', 'alpha', 'Req')¶

R_EQ = 'Req'¶

WELL_DEPTH = 'Well-depth'¶

__init__(*args, **kwargs)¶

class schrodinger.energy.MorseParameter¶

schrodinger::energy::MorseParameter

__init__(*args, **kwargs)¶

m_morse_alpha¶

m_morse_d¶

m_morse_r0¶

toArray(self) → std::array< float,3 >¶

class schrodinger.energy.OnsiteEspData¶

schrodinger::energy::OnsiteEspData

__init__(*args, **kwargs)¶

esp_gradients¶

esps¶

class schrodinger.energy.QRNNEnergyOutput¶

schrodinger::energy::QRNNEnergyOutput

__init__(*args, **kwargs)¶

atomic_energies¶

energy¶

gradient¶

standard_deviation¶

class schrodinger.energy.QRNNModel¶

DIRECT_2022_1 = 1¶

DELTA_2022_1 = 2¶

DELTA_TRANSFER_2022_1 = 3¶

DIRECT_TRANSFER_2022_3 = 4¶

class schrodinger.energy.QRNNPredictor¶

schrodinger::energy::QRNNPredictor

__init__(*args, **kwargs)¶

getEnergyOutput(self, st, verbosity=1) → QRNNEnergyOutput¶
getEnergyOutput(self, coords, atomic_numbers, Qnet, pbc_ptr=None, verbosity=1) → QRNNEnergyOutput

getSupportedAtNums(self) → std::set< int,std::less< int >,std::allocator< int > >¶

isCompatible(self, st) → bool¶
isCompatible(self, atomic_numbers) → bool

class schrodinger.energy.Solvent¶

NONE = 0¶

H2O = 1¶

ACETONITRILE = 2¶

ANILINE = 3¶

BENZENE = 4¶

CH2CL2 = 5¶

CHCL3 = 6¶

CS2 = 7¶

DMF = 8¶

DMSO = 9¶

DIETHYL_ETHER = 10¶

ETHANOL = 11¶

ETHYLACETATE = 12¶

HEXADECANE = 13¶

HEXANE = 14¶

NITROMETHANE = 15¶

OCTANOL = 16¶

TOLUENE = 17¶

THF = 18¶

class schrodinger.energy.SolventModel¶

GBSA = 1¶

ALPB = 0¶

COSMO = 2¶

class schrodinger.energy.VecMetalSystem¶

std::vector< std::shared_ptr< schrodinger::energy::MetalSystem > >

__init__(*args, **kwargs)¶

__len__()¶: Return len(self).

append(self, x)¶

assign(self, n, x)¶

back(self) → std::vector< std::shared_ptr< schrodinger::energy::MetalSystem > >::value_type const &¶

begin(self) → std::vector< std::shared_ptr< schrodinger::energy::MetalSystem > >::iterator¶

capacity(self) → std::vector< std::shared_ptr< schrodinger::energy::MetalSystem > >::size_type¶

clear(self)¶

empty(self) → bool¶

end(self) → std::vector< std::shared_ptr< schrodinger::energy::MetalSystem > >::iterator¶

erase(self, pos) → std::vector< std::shared_ptr< schrodinger::energy::MetalSystem > >::iterator¶
erase(self, first, last) → std::vector< std::shared_ptr< schrodinger::energy::MetalSystem > >::iterator

front(self) → std::vector< std::shared_ptr< schrodinger::energy::MetalSystem > >::value_type const &¶

get_allocator(self) → std::vector< std::shared_ptr< schrodinger::energy::MetalSystem > >::allocator_type¶

insert(self, pos, x) → std::vector< std::shared_ptr< schrodinger::energy::MetalSystem > >::iterator¶
insert(self, pos, n, x) → None

iterator(self) → SwigPyIterator¶

pop(self) → std::vector< std::shared_ptr< schrodinger::energy::MetalSystem > >::value_type¶

pop_back(self)¶

push_back(self, x)¶

rbegin(self) → std::vector< std::shared_ptr< schrodinger::energy::MetalSystem > >::reverse_iterator¶

rend(self) → std::vector< std::shared_ptr< schrodinger::energy::MetalSystem > >::reverse_iterator¶

reserve(self, n)¶

resize(self, new_size)¶
resize(self, new_size, x) → None

size(self) → std::vector< std::shared_ptr< schrodinger::energy::MetalSystem > >::size_type¶

swap(self, v)¶

class schrodinger.energy.XTBEnergyOutput¶

schrodinger::energy::XTBEnergyOutput

__init__(*args, **kwargs)¶

energy¶

gradient¶

schrodinger.energy.calc_fluc_ct_energy_force_with_calculators(metal_systems, calculators, guesses, coords, atom_count, onsite_esp_data_vec, coul_propagator_data_vec, forces) → double¶

schrodinger.energy.check_xtb_solvent(solvent: str) → int | None¶

Get the enum representation of the supported solvent name. Any changes here should also be made to the corresponding function of the same name in jaguar-src/main/solvation.f

Parameters:: solvent – solvent name
Returns:: enum representation of the solvent name, None if invalid solvent

schrodinger.energy.create_fluc_ct_calculators_and_guesses(metal_systems, coords, atom_count) → std::pair< std::vector< schrodinger::energy::FlucCTCalculator,std::allocator< schrodinger::energy::FlucCTCalculator > >,std::vector< Eigen::MatrixXd,std::allocator< Eigen::MatrixXd > > >¶

schrodinger.energy.create_iterative_mlff(model_type, device_config, post_process_steps=schrodinger::energy::MlffPostProcessSteps()) → std::unique_ptr< schrodinger::energy::IterativeMlffModel >¶

schrodinger.energy.create_mlff(model_type, device_config, post_process_steps=schrodinger::energy::MlffPostProcessSteps()) → std::unique_ptr< schrodinger::energy::MlffModel >¶

schrodinger.energy.determine_multiplicity(atomic_numbers, charge, multiplicity) → int¶

schrodinger.energy.getXTBEnergyOutput(coords, atomic_numbers, Qnet, solvent, solv_model=ALPB, multiplicity=0, verbosity=1) → XTBEnergyOutput¶
schrodinger.energy.getXTBEnergyOutput(structure, solvent, solv_model=ALPB, verbosity=1) → XTBEnergyOutput

schrodinger.energy.get_structure_charge(st) → int¶

schrodinger.energy.get_structure_multiplicity(st) → int¶

schrodinger.energy.is_torchff_lib_open() → bool¶