export


SYNOPSIS

export  type={PCA_LOADINGS [pc=<number of PCs, defaults to the number of PCs of the current PCA analysis]  \
    | FIELD_SD [object_list | id_list=<comma/hyphen separated list | ALL; defaults to ALL>]  \
    | OBJECT_FIELD [object_list | id_list=<comma/hyphen separated list | ALL; defaults to ALL>]  \
    [inactive={ORIGINAL | ZERO | LABEL}; defaults to ORIGINAL]  \
    [missing={ZERO | LABEL}; defaults to ZERO]}  \
    file=<file basename without extension>  \
    [field_list=<comma/hyphen separated list | ALL; defaults to ALL>]  \
    [endianness={LITTLE_ENDIAN | BIG_ENDIAN | NATIVE; defaults to native}]  \
    [format={INSIGHT | MAESTRO | MOE | SYBYL | FORMATTED_CUBE | UNFORMATTED_CUBE | ASCII | XYZ; defaults to INSIGHT}]  \
    [sign={POS | NEG | BOTH, defaults to BOTH]]  \
    [interpolate=<0-5, defaults to 0>]


DESCRIPTION

The export keyword is used to export a 3D grid of values in several formats for visualization by means of a molecular modelling package. Currently, five formats are supported, which allow respectively visualization in PyMOL/Insight II (INSIGHT), Maestro (MAESTRO), MOE (MOE), SYBYL (SYBYL), JMol or Gabedit (FORMATTED_CUBE). Additionally, grid data can be exported in ASCII or XYZ formats, which are intended for exporting grid data as a human-readable text file; the XYZ format includes the indication of the Cartesian coordinates of the grid point each energy value refers to. Finally, CUBE files may also be exported in binary form (UNFORMATTED_CUBE).
The values which may be exported, defined by the parameter type, are:


The keyword file allows to set a basename for all files which will be generated by the grid command. The grid command also has a number of optional parameters listed below:

EXAMPLES

# this command invokes the export command to export field values for fields 1,3 referring to objects 1-4 for visualization in MOE. To obtain smoother contours, 3 interpolated planes are added between two calculated grid planes
export  type=OBJECT_FIELD  format=MOE  object_list=1-4  field_list=1,3  file=field_values  interpolate=3

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Last update:
May 31. 2015 20:39:48

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