Module _MultiGridForce'


Functions

Angle_DeltaK_get
Angle_DeltaK_set
Angle_DeltaTheta0_get
Angle_DeltaTheta0_set
Angle_Delta_ubK_get
Angle_Delta_ubK_set
Angle_Delta_ubR0_get
Angle_Delta_ubR0_set
Angle_atom1_get
Angle_atom1_set
Angle_atom2_get
Angle_atom2_set
Angle_atom3_get
Angle_atom3_set
Angle_forceConstant_get
Angle_forceConstant_set
Angle_iSGmodifierIndex_get
Angle_iSGmodifierIndex_set
Angle_restAngle_get
Angle_restAngle_set
Angle_swigregister
Angle_ureyBradleyConstant_get
Angle_ureyBradleyConstant_set
Angle_ureyBradleyRestLength_get
Angle_ureyBradleyRestLength_set
AtomType_charge_get
AtomType_charge_set
AtomType_epsilon14_get
AtomType_epsilon14_set
AtomType_epsilon_get
AtomType_epsilon_set
AtomType_mass_get
AtomType_mass_set
AtomType_mySCPISM_T_get
AtomType_mySCPISM_T_set
AtomType_name_get
AtomType_name_set
AtomType_sigma14_get
AtomType_sigma14_set
AtomType_sigma_get
AtomType_sigma_set
AtomType_swigregister
AtomType_symbolName_get
AtomType_symbolName_set
AtomType_vdwR_get
AtomType_vdwR_set
Atom_atomNum_get
Atom_atomNum_set
Atom_cellListNext_get
Atom_cellListNext_set
Atom_hvyAtom_get
Atom_hvyAtom_set
Atom_molecule_get
Atom_molecule_set
Atom_mySCPISM_A_get
Atom_mySCPISM_A_set
Atom_mybonds_get
Atom_mybonds_set
Atom_name_get
Atom_name_set
Atom_residue_name_get
Atom_residue_name_set
Atom_residue_seq_get
Atom_residue_seq_set
Atom_scaledCharge_get
Atom_scaledCharge_set
Atom_scaledMass_get
Atom_scaledMass_set
Atom_swigregister
Atom_type_get
Atom_type_set
Bond_DeltaK_get
Bond_DeltaK_set
Bond_DeltaR0_get
Bond_DeltaR0_set
Bond_atom1_get
Bond_atom1_set
Bond_atom2_get
Bond_atom2_set
Bond_iSGmodifierIndex_get
Bond_iSGmodifierIndex_set
Bond_restLength_get
Bond_restLength_set
Bond_springConstant_get
Bond_springConstant_set
Bond_swigregister
Force_addToForceGroup
Force_getKeyword
Force_getScope
Force_make
Force_makeCompareForce
Force_makeTimeForce
Force_numberOfBlocks
Force_setParameters
Force_swigregister
Force_uncache
GenericTopology_LJScalingFactor_get
GenericTopology_LJScalingFactor_set
GenericTopology__print
GenericTopology_angles_get
GenericTopology_angles_set
GenericTopology_atomTypes_get
GenericTopology_atomTypes_set
GenericTopology_atoms_get
GenericTopology_atoms_set
GenericTopology_bondRattleShakeConstraints_get
GenericTopology_bondRattleShakeConstraints_set
GenericTopology_bonds_get
GenericTopology_bonds_set
GenericTopology_checkMoleculePairDistances
GenericTopology_coulombScalingFactor_get
GenericTopology_coulombScalingFactor_set
GenericTopology_degreesOfFreedom_get
GenericTopology_degreesOfFreedom_set
GenericTopology_dihedrals_get
GenericTopology_dihedrals_set
GenericTopology_doSCPISM_get
GenericTopology_doSCPISM_set
GenericTopology_exclude_get
GenericTopology_exclude_set
GenericTopology_exclusions_get
GenericTopology_exclusions_set
GenericTopology_forceFieldFlag_get
GenericTopology_forceFieldFlag_set
GenericTopology_getBoundaryConditionsBox
GenericTopology_getBoundingbox
GenericTopology_getDefaults
GenericTopology_getKeyword
GenericTopology_getScope
GenericTopology_getVolume
GenericTopology_iSGNumMols_get
GenericTopology_iSGNumMols_set
GenericTopology_implicitSolvent_get
GenericTopology_implicitSolvent_set
GenericTopology_impropers_get
GenericTopology_impropers_set
GenericTopology_isgLJParms_get
GenericTopology_isgLJParms_set
GenericTopology_lennardJonesParameters_get
GenericTopology_lennardJonesParameters_set
GenericTopology_make
GenericTopology_max_get
GenericTopology_max_set
GenericTopology_min_get
GenericTopology_min_set
GenericTopology_minimalDifference
GenericTopology_minimalImage
GenericTopology_minimalMolecularDistances_get
GenericTopology_minimalMolecularDistances_set
GenericTopology_minimalPosition
GenericTopology_molecules_get
GenericTopology_molecules_set
GenericTopology_rb_dihedrals_get
GenericTopology_rb_dihedrals_set
GenericTopology_rescaleVolume
GenericTopology_swigregister
GenericTopology_time_get
GenericTopology_time_set
GenericTopology_uncacheCellList
Hermite_dTheta_get
Hermite_dTheta_set
Hermite_getKeyword
Hermite_getOrder
Hermite_isSigma
Hermite_set
Hermite_setOrder
Hermite_swigregister
Hermite_theta_get
Hermite_theta_set
MG_P_FFT_evaluate
MG_P_FFT_getIdNoAlias
MG_P_FFT_getKeyword
MG_P_FFT_getParameterSize
MG_P_FFT_getParameters
MG_P_FFT_makeNew
MG_P_FFT_numberOfBlocks
MG_P_FFT_parallelEvaluate
MG_P_FFT_swigregister
MG_P_FFT_uncache
MG_P_FTF_evaluate
MG_P_FTF_getIdNoAlias
MG_P_FTF_getKeyword
MG_P_FTF_getParameterSize
MG_P_FTF_getParameters
MG_P_FTF_makeNew
MG_P_FTF_numberOfBlocks
MG_P_FTF_parallelEvaluate
MG_P_FTF_swigregister
MG_P_FTF_uncache
MG_P_FTT_evaluate
MG_P_FTT_getIdNoAlias
MG_P_FTT_getKeyword
MG_P_FTT_getParameterSize
MG_P_FTT_getParameters
MG_P_FTT_makeNew
MG_P_FTT_numberOfBlocks
MG_P_FTT_parallelEvaluate
MG_P_FTT_swigregister
MG_P_FTT_uncache
MG_P_TTT_evaluate
MG_P_TTT_getIdNoAlias
MG_P_TTT_getKeyword
MG_P_TTT_getParameterSize
MG_P_TTT_getParameters
MG_P_TTT_makeNew
MG_P_TTT_numberOfBlocks
MG_P_TTT_parallelEvaluate
MG_P_TTT_swigregister
MG_P_TTT_uncache
MG_V_FFT_evaluate
MG_V_FFT_getIdNoAlias
MG_V_FFT_getKeyword
MG_V_FFT_getParameterSize
MG_V_FFT_getParameters
MG_V_FFT_makeNew
MG_V_FFT_numberOfBlocks
MG_V_FFT_parallelEvaluate
MG_V_FFT_swigregister
MG_V_FFT_uncache
MG_V_FTF_evaluate
MG_V_FTF_getIdNoAlias
MG_V_FTF_getKeyword
MG_V_FTF_getParameterSize
MG_V_FTF_getParameters
MG_V_FTF_makeNew
MG_V_FTF_numberOfBlocks
MG_V_FTF_parallelEvaluate
MG_V_FTF_swigregister
MG_V_FTF_uncache
MG_V_FTT_evaluate
MG_V_FTT_getIdNoAlias
MG_V_FTT_getKeyword
MG_V_FTT_getParameterSize
MG_V_FTT_getParameters
MG_V_FTT_makeNew
MG_V_FTT_numberOfBlocks
MG_V_FTT_parallelEvaluate
MG_V_FTT_swigregister
MG_V_FTT_uncache
MG_V_TTT_evaluate
MG_V_TTT_getIdNoAlias
MG_V_TTT_getKeyword
MG_V_TTT_getParameterSize
MG_V_TTT_getParameters
MG_V_TTT_makeNew
MG_V_TTT_numberOfBlocks
MG_V_TTT_parallelEvaluate
MG_V_TTT_swigregister
MG_V_TTT_uncache
Molecule__lambda_get
Molecule__lambda_set
Molecule_angleList_get
Molecule_angleList_set
Molecule_atoms_get
Molecule_atoms_set
Molecule_bondList_get
Molecule_bondList_set
Molecule_dihedralList_get
Molecule_dihedralList_set
Molecule_improperList_get
Molecule_improperList_set
Molecule_mass_get
Molecule_mass_set
Molecule_momentum_get
Molecule_momentum_set
Molecule_name_get
Molecule_name_set
Molecule_newtype_get
Molecule_newtype_set
Molecule_pairs_get
Molecule_pairs_set
Molecule_position_get
Molecule_position_set
Molecule_size
Molecule_swigregister
Molecule_type_get
Molecule_type_set
Molecule_water_get
Molecule_water_set
MyStreamer___lshift__
MyStreamer_precision
MyStreamer_reset
MyStreamer_setAbort
MyStreamer_setAllNodes
MyStreamer_setIAmMaster
MyStreamer_setLevel
MyStreamer_setQuit
MyStreamer_setReportLevel
MyStreamer_setStream
MyStreamer_setf
MyStreamer_swigregister
MyStreamer_width
Parameter__print
Parameter_defaultValue_get
Parameter_defaultValue_set
Parameter_keyword_get
Parameter_keyword_set
Parameter_swigregister
Parameter_text_get
Parameter_text_set
Parameter_value_get
Parameter_value_set
RealAbs
SCPISMAtomParameters_D_s_get
SCPISMAtomParameters_D_s_set
SCPISMAtomParameters_bornRadius_get
SCPISMAtomParameters_bornRadius_set
SCPISMAtomParameters_energySum_get
SCPISMAtomParameters_energySum_set
SCPISMAtomParameters_eta_get
SCPISMAtomParameters_eta_set
SCPISMAtomParameters_preForce
SCPISMAtomParameters_sqrtalphaSCPISM_get
SCPISMAtomParameters_sqrtalphaSCPISM_set
SCPISMAtomParameters_swigregister
SCPISMAtomParameters_zeta_get
SCPISMAtomParameters_zeta_set
SCPISMAtomTypeParameters_A_i_get
SCPISMAtomTypeParameters_A_i_set
SCPISMAtomTypeParameters_B_i_get
SCPISMAtomTypeParameters_B_i_set
SCPISMAtomTypeParameters_C_i_get
SCPISMAtomTypeParameters_C_i_set
SCPISMAtomTypeParameters_alpha_get
SCPISMAtomTypeParameters_alpha_set
SCPISMAtomTypeParameters_g_i_get
SCPISMAtomTypeParameters_g_i_set
SCPISMAtomTypeParameters_isHbonded_get
SCPISMAtomTypeParameters_isHbonded_set
SCPISMAtomTypeParameters_sqrt_alpha_get
SCPISMAtomTypeParameters_sqrt_alpha_set
SCPISMAtomTypeParameters_swigregister
SWIG_PyInstanceMethod_New
ScalarStructure_addMolVirial
ScalarStructure_addVirial
ScalarStructure_clear
ScalarStructure_deltaMu
ScalarStructure_intoAdd
ScalarStructure_intoAssign
ScalarStructure_intoSubtract
ScalarStructure_molecularPressure
ScalarStructure_molecularVirial
ScalarStructure_output
ScalarStructure_potentialEnergy
ScalarStructure_pressure
ScalarStructure_swigregister
ScalarStructure_trajectory
ScalarStructure_virial
SystemForce_addToForceGroup
SystemForce_evaluate
SystemForce_makeCompareForce
SystemForce_makeTimeForce
SystemForce_parallelEvaluate
SystemForce_swigregister
Torsion_DeltaK_get
Torsion_DeltaK_set
Torsion_DeltaPhase_get
Torsion_DeltaPhase_set
Torsion_atom1_get
Torsion_atom1_set
Torsion_atom2_get
Torsion_atom2_set
Torsion_atom3_get
Torsion_atom3_set
Torsion_atom4_get
Torsion_atom4_set
Torsion_forceConstant_get
Torsion_forceConstant_set
Torsion_iSGmodifierIndex_get
Torsion_iSGmodifierIndex_set
Torsion_multiplicity_get
Torsion_multiplicity_set
Torsion_periodicity_get
Torsion_periodicity_set
Torsion_phaseShift_get
Torsion_phaseShift_set
Torsion_swigregister
Vector3DBlock___add__
Vector3DBlock___div__
Vector3DBlock___getitem__
Vector3DBlock___iadd__
Vector3DBlock___isub__
Vector3DBlock___mul__
Vector3DBlock___setitem__
Vector3DBlock___sub__
Vector3DBlock_boundingbox
Vector3DBlock_c_get
Vector3DBlock_c_set
Vector3DBlock_clear
Vector3DBlock_empty
Vector3DBlock_getC
Vector3DBlock_intoAdd
Vector3DBlock_intoAssign
Vector3DBlock_intoSubtract
Vector3DBlock_intoWeighted
Vector3DBlock_intoWeightedAdd
Vector3DBlock_intoWeightedSubtract
Vector3DBlock_printC
Vector3DBlock_push_back
Vector3DBlock_resize
Vector3DBlock_setC
Vector3DBlock_size
Vector3DBlock_sum
Vector3DBlock_swap
Vector3DBlock_swigregister
Vector3DBlock_vec_get
Vector3DBlock_vec_set
Vector3DBlock_zero
__lshift__
aborting
allnodes
allnodesserial
allslavesserial
debug___call__
debug_swigregister
delete_Angle
delete_Atom
delete_AtomType
delete_Bond
delete_Force
delete_GenericTopology
delete_Hermite
delete_MG_P_FFT
delete_MG_P_FTF
delete_MG_P_FTT
delete_MG_P_TTT
delete_MG_V_FFT
delete_MG_V_FTF
delete_MG_V_FTT
delete_MG_V_TTT
delete_Molecule
delete_MyStreamer
delete_Parameter
delete_SCPISMAtomParameters
delete_SCPISMAtomTypeParameters
delete_ScalarStructure
delete_SystemForce
delete_Torsion
delete_Vector3DBlock
delete_debug
delete_reportlevel
dohint
donthint
endr
error
hint
new_Angle
new_Atom
new_AtomType
new_Bond
new_Hermite
new_MG_P_FFT
new_MG_P_FTF
new_MG_P_FTT
new_MG_P_TTT
new_MG_V_FFT
new_MG_V_FTF
new_MG_V_FTT
new_MG_V_TTT
new_Molecule
new_MyStreamer
new_Parameter
new_SCPISMAtomParameters
new_SCPISMAtomTypeParameters
new_ScalarStructure
new_Torsion
new_Vector3DBlock
new_debug
new_reportlevel
plain
quit
recoverable
reportlevel___call__
reportlevel_swigregister
warning

Variables

CHARMM
GBSA
GROMACS
NO
NONE
PA
PH
SCPISM
ScalarStructure_ANGLE
ScalarStructure_ANGLE_DELTAMU
ScalarStructure_BOND
ScalarStructure_BOND_DELTAMU
ScalarStructure_COULOMB
ScalarStructure_COULOMB_DELTAMU
ScalarStructure_CQFLUCTUATION
ScalarStructure_DELTATIME
ScalarStructure_DIHEDRAL
ScalarStructure_DIHEDRAL_DELTAMU
ScalarStructure_FIRST
ScalarStructure_IMPROPER
ScalarStructure_IMPROPER_DELTAMU
ScalarStructure_INTEGRATOR
ScalarStructure_LAMBDA_TEMPERATURE
ScalarStructure_LAST
ScalarStructure_LASTREDUCE
ScalarStructure_LENNARDJONES
ScalarStructure_LENNARDJONES_DELTAMU
ScalarStructure_MOLVIRIALXX
ScalarStructure_MOLVIRIALXY
ScalarStructure_MOLVIRIALXZ
ScalarStructure_MOLVIRIALYX
ScalarStructure_MOLVIRIALYY
ScalarStructure_MOLVIRIALYZ
ScalarStructure_MOLVIRIALZX
ScalarStructure_MOLVIRIALZY
ScalarStructure_MOLVIRIALZZ
ScalarStructure_OTHER
ScalarStructure_SHADOW
ScalarStructure_VIRIALXX
ScalarStructure_VIRIALXY
ScalarStructure_VIRIALXZ
ScalarStructure_VIRIALYX
ScalarStructure_VIRIALYY
ScalarStructure_VIRIALYZ
ScalarStructure_VIRIALZX
ScalarStructure_VIRIALZY
ScalarStructure_VIRIALZZ
__package__
cvar

[hide private]