export


SYNOPSIS

export  type={WEIGHTS [pc=<number of PCs, defaults to the number of PCs of the current PLS model>]  \
    | LOADINGS [pc=<number of PCs, defaults to the number of PCs of the current PLS model>]  \
    | PCA_LOADINGS [pc=<number of PCs, defaults to the number of PCs of the current PCA analysis]  \
    | COEFFICIENTS [pc=<number of PCs, defaults to the number of PCs of the current PLS model]  \
    | MEAN_X_COEFFICIENTS [pc=<number of PCs, defaults to the number of PCs of the current PLS model]  \
    | SD_X_COEFFICIENTS [pc=<number of PCs, defaults to the number of PCs of the current PLS model]  \
    [y_var_list=<comma/hyphen separated list | ALL; defaults to ALL>]  \
    | 2_LEVEL | 3_LEVEL | 4_LEVEL | D_OPTIMAL | FFDSEL | UVEPLS | SRD  \
    | 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 export command. The export command also has a number of optional parameters listed below:

EXAMPLES

# this command invokes the export command to export PLS pseudo-coefficients of the first two fields, based on a 3-principal component PLS model. The INSIGHT format is used
export  pc=3  type=COEFFICIENTS  format=INSIGHT  field_list=1,2  file=coefficients_3-pc_model

# this command invokes the export command to export PLS pseudo-coefficients of the first field, based on a 5-principal component PLS model. Two dependent variables were present, but only the coefficients referring to the first variable are plotted for visualization in Maestro. Positive and negative values are saved into separate files, in order to allow plotting positive and negative values at different isocontour levels
export  pc=5  type=COEFFICIENTS  format=MAESTRO  field_list=1  y_var_list=1  sign=POS  file=coefficients_5-pc_model_pos
export  pc=5  type=COEFFICIENTS  format=MAESTRO  field_list=1  y_var_list=1  sign=NEG  file=coefficients_5-pc_model_neg

# 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

# this command invokes the export command to export the composition of SRD group zero; i.e., it is possible to visualize which variables form SRD group zero and where they are located in 3D space. SYBYL format is used
export  type=SRD  format=SYBYL  group_list=0  file=srd_group_zero

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Last update:
May 31. 2015 20:39:42

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