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- __builtin__.object
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- AbstractFileWriter
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- FCHKFileWriter
- GaussianInputFileWriter
- HESFileWriter
- MOLDENFileWriter
- VOAVIEWFileWriter
- XMolXYZFileWriter
class AbstractFileWriter(__builtin__.object) |
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Abstract base class for all writers.
The following protected method is called in the constructor :
_check_consistency() -- check the data supplied by the user
The following public method is exported :
write() -- write the data and close the file
Subclasses *must* override these two methods.
Otherwise a NotImplementedError is raised.
The following read-only property is exposed :
filename -- filename argument supplied in the constructor
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Methods defined here:
- __init__(self, filename, **data)
- Constructor of the class.
Positional arguments :
filename -- file name of file object
Keyword arguments :
data -- data to be written
- write(self)
- Write the data to a file.
Subclasses *must* override the method.
This implementation raises a NotImplementedError.
Data and other attributes defined here:
- __dict__ = <dictproxy object>
- dictionary for instance variables (if defined)
- __weakref__ = <attribute '__weakref__' of 'AbstractFileWriter' objects>
- list of weak references to the object (if defined)
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class FCHKFileWriter(AbstractFileWriter) |
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Writer for Gaussian formatted checkpoint files.
The following items are written :
Comment
Dummy job line (always 'JobType Method Basis')
Number of atoms
Charge (always '0')
Multiplicity (always '1')
Atomic numbers
Cartesian coordinates
Hessian (if available)
Derivatives of the polarizability tensor [alpha] (if available)
Derivatives of the optical rotation tensor [G'] (if available)
Derivatives of the D-Q polarizability tensor [A] (if available)
Derivatives of the electric dipole moment [APT] (if available)
Derivatives of the magnetic dipole moment [AAT] (if available)
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- Method resolution order:
- FCHKFileWriter
- AbstractFileWriter
- __builtin__.object
Methods defined here:
- __init__(self, filename, **data)
- Constructor of the class.
Positional arguments :
filename -- file name of file object
Keyword arguments :
molecule -- pyviblib.molecule.Molecule (required)
comment -- comment (default None)
hessian -- hessian matrix (default None)
- write(self)
- Write the data.
Data and other attributes inherited from AbstractFileWriter:
- __dict__ = <dictproxy object>
- dictionary for instance variables (if defined)
- __weakref__ = <attribute '__weakref__' of 'AbstractFileWriter' objects>
- list of weak references to the object (if defined)
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class GaussianInputFileWriter(AbstractFileWriter) |
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Writer for Gaussian input files.
Example is given bellow :
%chk=filebase.chk
%mem=256MB
%nproc=1
# B3LYP/6-31G* OPT
molecule_name <generated by PyVib2-version>
0 1
atomic coordinates (in angstrom)...
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- Method resolution order:
- GaussianInputFileWriter
- AbstractFileWriter
- __builtin__.object
Methods defined here:
- __init__(self, filename, **data)
- Constructor of the class.
Positional arguments :
filename -- file name of file object
Keyword arguments :
molecule -- pyviblib.molecule.Molecule (required)
comment -- comment
- write(self)
- Write the data.
Data and other attributes inherited from AbstractFileWriter:
- __dict__ = <dictproxy object>
- dictionary for instance variables (if defined)
- __weakref__ = <attribute '__weakref__' of 'AbstractFileWriter' objects>
- list of weak references to the object (if defined)
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class HESFileWriter(AbstractFileWriter) |
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Writer for hessian files of DALTON 1.x or 2.0 (*.hes).
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- Method resolution order:
- HESFileWriter
- AbstractFileWriter
- __builtin__.object
Methods defined here:
- __init__(self, filename, **data)
- Constructor of the class.
Positional arguments :
filename -- file name of file object
Keyword arguments :
hessian -- hessian matrix (required)
coords -- cartesian coordinates (required)
inbohr -- whether coordinates are given in a.u. (default False)
- write(self)
- Write the data.
Data and other attributes inherited from AbstractFileWriter:
- __dict__ = <dictproxy object>
- dictionary for instance variables (if defined)
- __weakref__ = <attribute '__weakref__' of 'AbstractFileWriter' objects>
- list of weak references to the object (if defined)
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class MOLDENFileWriter(AbstractFileWriter) |
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Writer for MOLDEN files.
Currently the cartesian coordinates and the normal modes (if available) are
written.
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- Method resolution order:
- MOLDENFileWriter
- AbstractFileWriter
- __builtin__.object
Methods defined here:
- __init__(self, filename, **data)
- Constructor of the class.
Positional arguments :
filename -- file name of file object
Keyword arguments :
molecule -- pyviblib.molecule.Molecule (required)
comment -- comment
- write(self)
- Write the data.
Data and other attributes inherited from AbstractFileWriter:
- __dict__ = <dictproxy object>
- dictionary for instance variables (if defined)
- __weakref__ = <attribute '__weakref__' of 'AbstractFileWriter' objects>
- list of weak references to the object (if defined)
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