Package schrodinger :: Package trajectory :: Module ffstructure

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Module ffstructure

A wrapper module to ease use of the mmffio library.

Classes

[hide private]

_FFAngleProperty
A dictionary to hold angle force field parameters.

_FFAngle
A class to hold force field parameters for an angle.

_FFAngleIterator

_FFDihedralProperty
A dictionary to hold dihedral force field parameters.

_FFDihedral
A class to hold force field parameters for a dihedral.

_FFDihedralIterator

_FFConstraintProperty
A dictionary to hold constraint force field parameters.

_FFConstraint
A class to hold force field parameters for a constraint.

_FFConstraintIterator

_FFRestraintProperty
A dictionary to hold restraint force field parameters.

_FFRestraint
A class to hold force field parameters for a restraint.

_FFRestraintIterator

_FFPseudoProperty
A dictionary to hold pseudo atom force field parameters.

_FFPseudo
A class to hold force field parameters for a pseudo atom.

_FFPseudoIterator

_FFSiteProperty
A dictionary to hold site force field parameters.

_FFSite
A class to hold force field parameters for a site.

_FFSiteIterator

_FFVirtualProperty
A dictionary to hold virtual site force field parameters.

_FFVirtual
A class to hold force field parameters for a virtual site.

_FFVirtualIterator

_FFPairProperty
A dictionary to hold pair force field parameters.

_FFPair
A class to hold force field parameters for a pair.

_FFPairIterator

_FFVdwtypeProperty
A dictionary to hold Van der Waals type force field parameters.

_FFVdwtype
A class to hold force field parameters for a Van der Waals type.

_FFVdwtypeIterator

_FFBondProperty
A dictionary to hold bond force field parameters.

_FFBond
A class to hold force field parameters for a bond.

_FFBondIterator

_FFExclusionProperty
A dictionary to hold exclusion pair force field parameters.

_FFExclusion
A class to hold force field parameters for an exclusion pair.

_FFExclusionIterator

FFStructure
A class containing force field information.

Variables

[hide private]

angle_builtin_prop = {'i_ffio_ai': 'ai', 'i_ffio_aj': 'aj', 'i...

dihedral_builtin_prop = {'i_ffio_ai': 'ai', 'i_ffio_aj': 'aj',...

constraint_builtin_prop = {'i_ffio_ai': 'ai', 'i_ffio_aj': 'aj...

restraint_builtin_prop = {'i_ffio_ai': 'ai', 'r_ffio_c1': 'c1'...

pseudo_builtin_prop = {'r_ffio_x_coord': 'x_coord', 'r_ffio_x_...

site_builtin_prop = {'r_ffio_c1': 'c1', 'r_ffio_c2': 'c2', 'r_...

virtual_builtin_prop = {'i_ffio_ai': 'ai', 'i_ffio_aj': 'aj', ...

pair_builtin_prop = {'i_ffio_ai': 'ai', 'i_ffio_aj': 'aj', 'r_...

vdwtype_builtin_prop = {'r_ffio_c1': 'c1', 'r_ffio_c2': 'c2', ...

bond_builtin_prop = {'i_ffio_ai': 'ai', 'i_ffio_aj': 'aj', 'r_...

exclusion_builtin_prop = {'i_ffio_ai': 'ai', 'i_ffio_aj': 'aj'}

_ffstructure_manager = Initializer([mm.mmffio_initialize], [mm...

__package__ = 'schrodinger.trajectory'

Variables Details

[hide private]

angle_builtin_prop

Value:

{'i_ffio_ai': 'ai',
 'i_ffio_aj': 'aj',
 'i_ffio_ak': 'ak',
 'r_ffio_c1': 'c1',
 'r_ffio_c2': 'c2',
 's_ffio_funct': 'funct'}

dihedral_builtin_prop

Value:

{'i_ffio_ai': 'ai',
 'i_ffio_aj': 'aj',
 'i_ffio_ak': 'ak',
 'i_ffio_al': 'al',
 'r_ffio_c0': 'c0',
 'r_ffio_c1': 'c1',
 'r_ffio_c2': 'c2',
 'r_ffio_c3': 'c3',
...

constraint_builtin_prop

Value:

{'i_ffio_ai': 'ai',
 'i_ffio_aj': 'aj',
 'i_ffio_ak': 'ak',
 'i_ffio_al': 'al',
 'i_ffio_am': 'am',
 'r_ffio_c1': 'c1',
 'r_ffio_c2': 'c2',
 'r_ffio_c3': 'c3',
...

restraint_builtin_prop

Value:

{'i_ffio_ai': 'ai',
 'r_ffio_c1': 'c1',
 'r_ffio_c2': 'c2',
 'r_ffio_c3': 'c3',
 'r_ffio_t1': 't1',
 'r_ffio_t2': 't2',
 'r_ffio_t3': 't3',
 's_ffio_funct': 'funct'}

pseudo_builtin_prop

Value:

{'r_ffio_x_coord': 'x_coord',
 'r_ffio_x_vel': 'x_vel',
 'r_ffio_y_coord': 'y_coord',
 'r_ffio_y_vel': 'y_vel',
 'r_ffio_z_coord': 'z_coord',
 'r_ffio_z_vel': 'z_vel'}

site_builtin_prop

Value:

{'r_ffio_c1': 'c1',
 'r_ffio_c2': 'c2',
 'r_ffio_charge': 'charge',
 'r_ffio_mass': 'mass',
 'r_ffio_site_name': 'site_name',
 'r_ffio_type': 'type',
 'r_ffio_vdwtype': 'vdwtype'}

virtual_builtin_prop

Value:

{'i_ffio_ai': 'ai',
 'i_ffio_aj': 'aj',
 'i_ffio_ak': 'ak',
 'i_ffio_al': 'al',
 'i_ffio_am': 'am',
 'i_ffio_an': 'an',
 'r_ffio_c1': 'c1',
 'r_ffio_c2': 'c2',
...

pair_builtin_prop

Value:

{'i_ffio_ai': 'ai',
 'i_ffio_aj': 'aj',
 'r_ffio_c1': 'c1',
 'r_ffio_c2': 'c2',
 's_ffio_funct': 'funct'}

vdwtype_builtin_prop

Value:

{'r_ffio_c1': 'c1',
 'r_ffio_c2': 'c2',
 'r_ffio_name': 'name',
 's_ffio_funct': 'funct'}

bond_builtin_prop

Value:

{'i_ffio_ai': 'ai',
 'i_ffio_aj': 'aj',
 'r_ffio_c1': 'c1',
 'r_ffio_c2': 'c2',
 's_ffio_funct': 'funct'}

_ffstructure_manager

Value:

Initializer([mm.mmffio_initialize], [mm.mmffio_terminate])