Package schrodinger :: Package trajectory :: Module ffstructure :: Class FFStructure

[frames] | no frames]

Class FFStructure

A class containing force field information.

Instance Methods

[hide private]

__init__(self, parent_st, ff_handle)

_processFF(self)
Reading force field information from an ffio block.

_getCharge(self)

_getMass(self)

_getTotalMass(self)

_getTotalPseudo(self)

_getPseudoMass(self)

_getPseudoCharge(self)

_getAtomTotal(self)

_getMolTotal(self)

_getFfioMolTotal(self)

__copy__(self)
Copy the structure.

__del__(self)
Delete mmffio handle

Properties

[hide private]

parent_structure

ffangle
Returns iterator for all angle force filed items

ffbond
Returns iterator for all bond force filed items

ffconstraint
Returns iterator for all constraints

ffdihedral
Returns iterator for all dihedrals

ffexclusion
Returns iterator for all exclusion pairs

ffpair
Returns iterator for all pairs

ffpseudo

ffrestraint
Returns iterator for all restraints

ffsite
Returns iterator for all sites

ffvdwtype
Returns iterator for all Van der Waals types

ffvirtual
Returns iterator for all virtual sites

charge
charges of individual atoms in the structure

mass
mass of individual atoms in this structure

total_mass
mass of all atoms in this structure

total_pseudo
total number of pseudo atoms in this structure

pseudo_mass
mass of individual pseudo atoms in this structure (will always be zero) .

pseudo_charge
charge of individual pseudo atoms in this structure

atom_total
total number of atoms in the structure

mol_total
total number of ct molecules in the structure

ffio_mol_total
total number of ffio molecules in the structure

Method Details

[hide private]

copy(self)

Copy the structure. This method is invoked by copy.copy.

Property Details

[hide private]

parent_structure

Get Method:: unreachable.parent_structure(self)

ffangle

Returns iterator for all angle force filed items

Get Method:: unreachable.ffangle(self) - Returns iterator for all angle force filed items

ffbond

Returns iterator for all bond force filed items

Get Method:: unreachable.ffbond(self) - Returns iterator for all bond force filed items

ffconstraint

Returns iterator for all constraints

Get Method:: unreachable.ffconstraint(self) - Returns iterator for all constraints

ffdihedral

Returns iterator for all dihedrals

Get Method:: unreachable.ffdihedral(self) - Returns iterator for all dihedrals

ffexclusion

Returns iterator for all exclusion pairs

Get Method:: unreachable.ffexclusion(self) - Returns iterator for all exclusion pairs

ffpair

Returns iterator for all pairs

Get Method:: unreachable.ffpair(self) - Returns iterator for all pairs

ffpseudo

Get Method:: unreachable.ffpseudo(self)

ffrestraint

Returns iterator for all restraints

Get Method:: unreachable.ffrestraint(self) - Returns iterator for all restraints

ffsite

Returns iterator for all sites

Get Method:: unreachable.ffsite(self) - Returns iterator for all sites

ffvdwtype

Returns iterator for all Van der Waals types

Get Method:: unreachable.ffvdwtype(self) - Returns iterator for all Van der Waals types

ffvirtual

Returns iterator for all virtual sites

Get Method:: unreachable.ffvirtual(self) - Returns iterator for all virtual sites

charge

charges of individual atoms in the structure

Get Method:: _getCharge(self)

mass

mass of individual atoms in this structure

Get Method:: _getMass(self)

total_mass

mass of all atoms in this structure

Get Method:: _getTotalMass(self)

total_pseudo

total number of pseudo atoms in this structure

Get Method:: _getTotalPseudo(self)

pseudo_mass

mass of individual pseudo atoms in this structure (will always be zero) .

Get Method:: _getPseudoMass(self)

pseudo_charge

charge of individual pseudo atoms in this structure

Get Method:: _getPseudoCharge(self)

atom_total

total number of atoms in the structure

Get Method:: _getAtomTotal(self)

mol_total

total number of ct molecules in the structure

Get Method:: _getMolTotal(self)

ffio_mol_total

total number of ffio molecules in the structure

Get Method:: _getMolTotal(self)