Cerius2 Modeling Environment



D       File Formats

Cerius2 supports the import and export of a wide range of common file formats for the storage of atomic coordinates and associated data. This facility enables you to interface with other molecular modeling and computational chemistry programs, including procedures you have written yourself.

This section briefly describes the file formats supported in Cerius2:

MSI-format structure files

MSI -- Molecular Simulations native Cerius2 format

CAR, MDF, ARC, COR -- Molecular Simulations native Insight II formats. Documentation can be found elsewhere in: http://www.msi.com/doc/

MSF -- Molecular Simulations QUANTA® structure file format

BGF -- Molecular Simulations BIOGRAF file format

Other-format structure files

CAMBRIDGE (read only) -- Cambridge Crystallographic Database FDAT format

CIF (read only) -- Crystallographic Information File

CSSR -- SERC Daresbury Laboratory's Cambridge Structure Search and Retrieval file format.2

ICSD (read only) -- Inorganic Crystal Structure Database

MACCS/Molfile-- MDL's MACCS file format

MolEN -- Enraf-Nonius' MolEN file format

MOPAC -- MOPAC/AMPAC file format

PDB -- Brookhaven Protein Data Bank format

SHELX -- SHELX structure file format

Temperature factors in files

Information on storing temperature-factor information in structure files of various formats: Loading and saving temperature factors in structure files.

Graph files

.Grf-- Molecular Simulations native Cerius2 format for graphs

TBL -- Molecular Simulations native Insight II format for graphs. Documentation can be found elsewhere in: http://www.msi.com/support/

.Xy and .con files -- Molecular Simulations old format for graphs

Note

The format descriptions in this appendix detail only what Cerius2 actually loads or saves, which may not be all types of data stored in nonMSI files.  


Structure files

MSI

The MSI Cerius2 native file format, the default for loading and saving in the Cerius2 environment, is extremely flexible. This format (default extension .msi) can hold all the information in the Cerius2 data model necessary to describe the attributes of a model.

The MSI file format is not designed to allow easy manual creation or editing. However, you can easily read it, if required. An example file for an methane model is (comments in bracketed italic type are not part of the file):


# MSI CERIUS2 DataModel File Version 2 0
(1 Model [1 is the object ID, Model is the object type and delimits model data]
(A C Label methane) [A = attribute tag, C = string-type attribute]
(2 Atom [2 is the object ID, Atom is the object type and delimits data for first atom]
(A I ACL "1 H") [A = attribute tag, I = integer-type attribute]
(A F Charge 0.028) [F = floating-point type attrubute, Charge is the nameof the attribute,
the following number is the attribute's value]
(A C Label H1)
)
(3 Atom
(A I ACL "6 C")
(A F Charge -0.11)
(A D XYZ (1.087 0 0)) [D = double-precision type attribute, the three values are an array]
(A C Label C2)
)
(4 Atom
(A I ACL "1 H")
(A F Charge 0.028)
(A D XYZ (1.4493 1.02483 0))
(A C Label H3)
)
(5 Atom
(A I ACL "1 H")
(A F Charge 0.028)
(A D XYZ (1.44936 -0.51245 -0.88749))
(A C Label H4)
)
(6 Atom
(A I ACL "1 H")
(A F Charge 0.028)
(A D XYZ (1.44934 -0.51236 0.88756))
(A C Label H5)
)
(7 Bond [Bond is the object type and delimits data for first bond]
(A O Atom1 2) [O = object-OD type attribute]
(A O Atom2 3)
)
(8 Bond
(A O Atom1 3)
(A O Atom2 4)
)
(9 Bond
(A O Atom1 3)
(A O Atom2 5)
)
(10 Bond
(A O Atom1 3)
(A O Atom2 6)
)
)
Allowable attribute types are: B (byte), C (string), D (double-precision number), F (floating-point number), I (integer), O (object ID), S (short), T (table).

Allowable object types include ACL, Atom, Bond, Group, SCL, Sequence, Subunit, string.

Allowable values are scalars (number or quoted string), arrays (values in parentheses, separated by white space), tabular data.

MSF

The Molecular Simulations File (MSF) format enables you to communicate with the QUANTA/CHARMm software. MSF files (default extension .msf) store element types, coordinates, connectivity, crystal cell parameters, symmetry information, and charges. Symmetry information is written out and read in as General Positions. MSF files are suitable for crystal and nonperiodic structures.

Note

MSF files are not written in ASCII format; you cannot edit them.  

BGF

The Molecular Simulations BIOGRAF (BGF) format allows communication with the BIOGRAF, POLYGRAF, and NMRgraf programs. BGF files (default file extensions .bgf or .xtl) are suitable for periodic and nonperiodic structures, storing element types, coordinates, connectivity data, and charges. For periodic structures, space group and space group table number are also stored.

Cerius2 reads in POLYGRAF monomers (with H atoms labeled as Head and Tail), and substitutes Cerius2 Head and Tail atoms. When saving Cerius2 monomers in the BGF format, POLYGRAF Heads and Tails are substituted for their Cerius2 equivalents.

Cerius2 crystals are written as periodic POLYGRAF BGF files. On importing, crystal details from these periodic files are read into the Cerius2 data structures, although the crystal cell is not automatically reconstructed.

The significant records recognized by Cerius2 are described in terms of FORTRAN edit descriptors in the following table:

Record Format Storage
(1) FILTYP   (A6,I5)   File Header - 'BIOGRF' or 'XTLGRF' (for periodic files), version number of software in which file format was last changed (for example, 300 for version 3.0 of POLYGRAF).  
(2) DESCRP   ('DESCRP',1X,A8)   Descriptor - 'DESCRP', a short descriptor for the file (can contain upper/lower cases and spaces).  
(3) REMARK   ('REMARK',1X,A)   File Description - 'REMARK', descriptive information about the file.  
(4) FORCEFIELD   ('FORCEFIELD',
1X,A8)  
ASCII force field name - 'FORCEFIELD', name of the force field.  
(5) PERIOD (periodic files only)   ('PERIOD',1X,3I1)   Periodicity in x, y, and z - 'PERIOD', 0|1, 0|1, 0|1 (flags indicate whether periodic in x, y, and z). Ignored on reading, set to '111' when writing crystals.  
(6) AXES (periodic files only)   ('AXES',3X,A)   Axis order - 'AXES', order of axes (for example, 'zyx'). Ignored on reading, set to 'zyx' when writing crystals.  
(7) SGNAME (periodic files only)   ('SGNAME',1X,
A8,1X,A8,2I5)  
Space group information - 'SGNAME', space group name, Schönflies symbol for the space group, space group number, case number. A case number is only used for space groups where there is a choice of unique axis, cell origin, or axis geometry.

Note: Ignored on reading because all atoms (including symmetry copies) are contained in atom records.  
(8) CRYSTX (periodic files only)   ('CRYSTX',1X,
6F11.5)  
Cell parameters - 'CRYSTX', Specification of unit cell parameters, lengths of axes (a,b,c) in Å and angles (alpha, beta, gamma) in degrees.  
(9) CELLS (periodic files only)   ('CELLS',1X,6I5)   Cell extension limits - 'CELLS', Min a, Max a, Min b, Max b, Min c, Max c (the number of rows of cells to be added in negative and positive directions along the a, b, and c axes). Ignored on reading. On writing, min set to -1, max to +1. This ensures that model is extended in POLYGRAF, ensuring any crystal bonding is not lost.  
The following five record classes are present only in periodic files.

(10) XTLUNQ   (files with structures generated by POLYGRAF Crystal Builder only)   ('XTLUNQ',I5,1X,
A5,1X,A3,1X,A1,
1X,3F9.6,1X,A5,
1X,2I3,F8.4,I2,
F6.2  
Fractional coordinates and designator information - 'XTLUNQ', atom number, atom label, residue name, chain designator (must be upper case or blank), residue number, fractional x, y, and z coordinates, atom type, max. number of covalent bonds, no. of lone pairs, atomic charge, atom symbol code (1=dots, 2=tetrahedron, 3=octahedron, 4=6-point jack, 5=12-point jack, 6=18-point jack), atom symbol size (in Å), atom symbol color (hue value in range 0-360).  
(11) FORMAT ATOM   'FORMAT ATOM',
3X, A  
ATOM/HETATM record format specification (if not present, the default format is used) - 'FORMAT ATOM', format specification for ATOM/HETATM records.  
(12) ATOM or HETATM   ('ATOM'|'HETATM',
1X,I5,1X,A5,1X,
A3,1X,A1,1X,A5,
3F10.5,1X,A5,I3,
I2,1X,F8.5)  
Atomic coordinate and force field records for standard groups - 'ATOM' or 'HETATM', atom number, atom label, residue name, chain designator (must be in upper case or blank, residue number, x, y, z coordinates (in Å), atom type, max. no. of covalent bonds, no. lone pairs, atomic charge.

Note: Only atom number, label (HX, TX label monomer heads and tails), coordinates, types, and charges are relevant in Cerius2. The other variables are XXXGraf entities.  
(13) FORMAT CONECT   ('FORMAT CONECT',
1X,A  
CONECT record format specification (if not present, the default format is used) - 'FORMAT CONECT', format specification for CONECT records.  
(14) CONECT   ('CONECT', 12I6)   Connectivity list - 'CONECT', number of central atom, atom numbers of atoms bonded to central atom.  
(15) ORDER   ('ORDER'),1X,12I6)   Bond order records - 'ORDER', number of central atom, bond orders for atoms bonded to central atoms (0/1=single, 2=double, 3=triple bond).  
The atom numbers in CONECT records represent the atom numbers of the equivalent unit cell atoms. The following three records specify whether the central atom is bonded to an atom in the same cell or a neighboring cell. These record classes are present only in periodic files, where there are one or more connections to a neighboring cell.  
(16) DISPX   ('DISPX',1X,12I6)   X cell displacement record - 'DISPX', number of central atom, x differences in cells of the two connected atoms. Values correspond to equivalent numbers in 'CONECT' list. Possible values are -1, 0, and 1.  
(17) DISPY   ('DISPY',1X,12I6)   Y cell displacement record - 'DISPY', number of central atom, y differences in cells of the two connected atoms. Values correspond to equivalent numbers in 'CONECT' list. Possible values are -1, 0, and 1.  
(18) DISPZ   ('DISPZ',1X,12I6)   Z cell displacement record - 'DISPZ', number of central atom, z differences in cells of the two connected atoms. Values correspond to equivalent numbers in 'CONECT' list. Possible values are -1, 0, and 1.  
(19) END   ('END')   End of file marker - 'END'.  

CAMBRIDGE (read only)

Cerius2 provides read only support for Cambridge Crystallographic Database FDAT format files (default file extension .fdat).

Cerius2 reads only atom coordinates, element types, crystal cell parameters, symmetry operators, and bonding connectivity from FDAT files.

For more information about the FDAT format, contact the Cambridge Crystallographic Database.

CIF (read only)

Cerius2 provides read only support for Crystallographic Information File (CIF) format files. Beginning with version 3.0 Cerius2 could read CIF files generated by the Cambridge Structural Database to their specification. Beginning with version 3.7 Cerius2 includes a reader that supports more generic CIF files, i.e., files specified to the minimum requirement for submission to the journal Acta Cryst C by the International Union of Crystallography.

At a minimum the file must contain either:

To utilize space group information the file must include:

If space group information is not used, the file must include both:

so that the lattice type and the lattice centering can be found.

Cerius2 reads:

cell setting

space group name

symmetry positions

unit cell parameters

atom labels

atom types (if present -- if not, get from atom labels and _atom_type_symbol, if present)

atom coordinates (fractional)

occupancies

isotropic temperature factors

isotropic/anisotropic flag

anisotropic temperature factors

connectivity

CSSR

SERC Daresbury Laboratory's Cambridge Structure Search and Retrieval (CSSR) files contain information very similar to CAMBRIDGE files, but were developed to be easier to create, read, and edit manually.

Suitable for storing nonperiodic, 2D, and 3D structures, CSSR files can store Cartesian or fractional coordinates of atoms and their element types. Optionally, bonding connectivity (higher-order bonds), crystal unit cell parameters, space group, and atomic charge information can also be stored. The default file extension for CSSR files is .cssr, although for 3D structures, .fcssr is sometimes used to indicate that fractional coordinates have been used.

CSSR files consist of four standard records plus one for each atom. These records are described in terms of FORTRAN edit descriptors in the table below.

Record Format Stores
1   38X, 3F8.3   Cell dimensions - Contains the length of the three cell parameters (a, b, and c) in angstroms.  
2   21X, 3F8.3, 4X,
'SPGR =', I3,
1X, A11  
Cell angles and space group - Cell angles, a, b, g in degrees, space group number, space group name.  
3   2I4, 1X, A60   Title, number of atoms and coordinate system - Number of atoms stored, coordinate system flag (0=fractional coordinates, 1=orthogonal coordinates in Å), first title.  
4   A53   Second title - A line of text that can be used to describe the file; read on input but otherwise unused.  
5 on...   (one per atom)   I4, 1X, A4, 2X,
3(F9.5.1X),
8I4, 1X, F7.3  
Atom specific information - Atom serial number, atom name, x, y, z coordinates, bonding connectivities (max 8), charge.

Note: The atom name is a concatenation of the element symbol and the atom serial number.  

ICSD (read only)

Cerius2 provides read-only support for Inorganic Crystal Structure Database ICSD format files (default file extension .icsd).

Cerius2 reads element types, bonding, atom coordinates, and crystal unit cell parameters. Symmetry information is loaded as space groups unless the information is nonstandard, in which case special position information is provided. For details, refer to the ICSD User Manual (1991), Section 9.

MACCS/Molfile

MDL's MACCS file format is widely recognized by modeling programs and chemical information systems. MACCS files (default file extension .mol) are similar to CSSR files but are not suitable for periodic models, as they do not store unit cell parameters or fractional coordinates. Bond order information is stored but not used by Cerius2.

MACCS files consist of four standard records plus one record for each atom and each bond. These records are described in terms of FORTRAN edit descriptors in the table below:

Record Format Stores
1   A   Title - A line of text description for the file  
2   20X, A2   Dimensionality - The dimensionality of coordinates; this is always '3D' for MACCS files output by Cerius2  
3     Unused  
4   2I3   Number of atoms and bonds - Total number of atoms and total number of bonds in the file  
5 onwards (one for each atom)   3F10.5, 1X, A2   Atom coordinates and elements - X,Y,Z coordinates, (each atom), element type  
(then for each bond)   3I3   Bonding - The serial numbers of the two bonded atoms and the order of the bond between them  

MolEN

Support for the Enraf-Nonius' MolEN file format (default file extension .xyz) is provided for editing existing MolEN files. Only users of MolEN can load and save files of this type.

The files atoms.xyz and master.par must be present in the directory where the files are stored. Any .xyz files may be loaded into Cerius2, but MolEN files saved by Cerius2 are named cerius.xyz. Only atom information can be saved from Cerius2; changes in symmetry or crystal cell dimensions cannot be saved.

MOPAC

The MOPAC/AMPAC Z-matrix file format is the data input standard for the MOPAC and AMPAC quantum mechanical programs. The default file extension for MOPAC files is .pac.

Model structures are stored as internal coordinates using Z-matrix format (that is, bond lengths, bond angles, and torsion angles), rather than Cartesian coordinates (that is, x y z positions). Although certain connectivity information is included, MOPAC files do not store true bonding data. If required after loading, bonding can be recalculated using the Bond Calculation controls in the Edit Connectivity and Bonding control panel. Atomic charges are optionally stored. Because no crystal or surface information is stored, MOPAC files are suitable for storing only nonperiodic structures.

The principal advantage of the internal coordinates system over a Cartesian structure description is the ease of creating structures from known bond length, angle, and torsion data.

The first three records are text: Record 1 is reserved for MOPAC key words, and records 2 and 3 are text lines that can be used for whatever purpose you want. (Cerius2 leaves them blank.) These are followed by records that define element type, bond length, bond angle, torsion angle, connectivity, and charge for each atom.

The three geometry parameters (bond length, angle, and torsion angle) are followed by a flag that can be 0 or 1. If the flag is 0, the geometric variable is fixed; if 1, it will be optimized.

MOPAC files consist of three standard records plus one record for each atom. These records are described in terms of FORTRAN edit descriptors in the following table:

Record Format Storage
1   Free format space separated text   Keywords - Reserved for MOPAC or AMPAC keywords  
2   A (free format text)   Title 1 - A line of optional, user-specified text  
3   A (free format text)   Title 2 - A further line of optional, user-specified text  
4 on...   (one per atom)   A, F, I, F, I, F, I, 3I, F   Element type, (in free format) length, flag, angle, flag, torsion angle, flag, connectivity atom numbers, charge  

Bond lengths are specified in angstroms and angles in degrees. Flags in record 4 onwards can take values of 0 or 1:

PDB

The Brookhaven Protein Data Bank (PDB) structure file format can be used to save both 3D and nonperiodic structures and is widely recognized by molecular modeling software. Brookhaven PDB files (default file extension .pdb) store Cartesian coordinates and element types of atoms. Bonding connectivity and crystal unit cell parameters can also optionally be stored (although crystal cells are not automatically reconstructed upon reloading into Cerius2).

PDB files consist of 80-character records, each with a left-justified keyword of as many as six characters that indicates its record format type. Records can be in any order, with at least one ATOM record present. Of the many PDB record types in the complete specification, only the following are supported in Cerius2:

Others are ignored on input and blank on output.

For a full description of the PDB format, refer to Atomic Coordinate and Bibliographic Entry Format Description (1985).

SHELX

The SHELX structure file format (default file extension .res) allows communication with the SHELXTL program, the standard for X-ray single-crystal structure determination.

It stores element types, coordinates, connectivity, isotropic and anisotropic temperature factors, occupancies, crystal cell parameters, and symmetry. Symmetry is written out and read in as General Positions.


Loading and saving temperature factors in structure files

The MSI, SHELX, ICSD, DBWS, and MolEN structure file formats can all be used to store isotropic and anisotropic temperature factors (Temperature factors). The DBWS file format can be saved and read only by using the Rietveld (DBWS) menu card, not by using the Visualizer.

The conversions made between the stored file format and the Cerius2 format use the assumptions described below:

MSI

The MSI structure file format:

SHELX

The SHELX (Siemens 1990) structure file format:

ICSD

The ICSD (Fachinformationszentrum 1991) structure file format:

DBWS

The DBWS (1991) structure file format:

MolEN

The MolEN (Enraf-Nonius 1990) structure file format:


.Grf

Files for graphical data in Cerius2 should be stored in files with the extension .grf. Cerius2 .grf files can describe any state of the GRAPHS data structure. Some example files are stored in the Cerius2-Resources/EXAMPLES/data directory.

The file format consists of a header record, followed by any number of Object Definition Blocks (ODB), followed by a termination record.

Header record

A header must be the first record of the file. It is of the form:


CERIUS Grapher File

Comments

Any subsequent line of the file can be a comment line, in which the first character must be an exclamation point (!). Such lines are ignored by the file parser.

Object definition blocks

Each ODB is an independent unit, although it may be referenced from other ODBs. A single ODB may define a single:

Any record that begins with a greater-than symbol (that is, >) is considered to mark the beginning of an ODB and the end of any previous ODB.

Subsequent records of the ODB are single-record token descriptors in the form of a token (in capital letters) followed by a value. The only exceptions to this are graph-title descriptors and data-value descriptors, both of which occupy multiple records.

In the following description, terms enclosed in brackets ([ ]) are values/strings extracted from the file by Cerius2. Where such values have been expressed in capitals, these represent the range of accepted values.

All token descriptors within an ODB are optional and can appear in any sequence. When Cerius2 expects a token descriptor in an ODB and does not find one, a default value is used for the associated attribute.

X-Y data set ODB

Initiation record


>PLOT XY DATA: "[name]" [version]

[name] This is the character name by which the data set can be referenced.

[version] This optional integer can be used to distinguish different versions of data sets that share the same name. When loaded, the sequence of these numbers among the data sets is preserved.

Descriptors

Descriptors are any number of records, each containing two blank-delimited real numbers. They define the x and y ordinates of each point in the data set.

2D data set ODB

Initiation record


>PLOT 2D DATA: "[name]" [version]

[name] This is the character name by which the data set can be referenced.

[version] This optional integer can be used to distinguish different versions of data sets that share the same name. When loaded, the sequence of these numbers among the data sets is preserved.

Descriptors

SYSTEM [POLAR/CARTESIAN] The coordinate system of the data set. This must match the SYSTEM of any graph referencing the data set.

SYMMETRY [NONE/LATTICE/XREFLECT/YREFLECT/XYREFLECT/QUADRANT] LATTICE means regular unit-cell repeats and is for Cartesian systems only. XREFLECT, YREFLECT, and XYREFLECT are for Cartesian systems only. QUADRANT is for polar systems.

XMIN [ordinate/angle in degrees] In Cartesian graphs, this is the center of the first pixel.

XMAX [ordinate/angle in degrees] This equals xmin + width * (ordinates per pixel).

YMIN [ordinate] In Cartesian graphs, this is the center of first pixel.

YMAX [ordinate/radius] This equals ymin + height * (ordinates per pixel).

XSIZE [width] This is the number of data points in each row.

YSIZE [height] This is the number of rows of data.

DATAPOINTS [points] This must be the last record of the ODB. It is followed by [points] = [width] * [height] blank-delimited real values.

X-Y plotting attribute ODB

Initiation record


>PLOT XY METHOD: "[name]" [version]

[name] and [version] These refer to an X-Y data set ODB within the file.

Descriptors

COLOUR [color] One of the Cerius2 colors (for example, RED, PIN, YEL etc.). The default is WHI (white).

STYLE [LINE/POINT/HISTOGRAM/DELTA/DELTA-TIC] The default is POINT.

YOFFSET [ordinate] The default is 0.0.

LABEL [string] This is the label to appear on the key. The default is the string "Undefined".

2D plotting attribute ODB

Initiation record


>PLOT 2D METHOD: "[name]" [version]

[name] and [version] These refer to a 2D data set ODB within the file.

Descriptors

STYLE [CONTINUOUS/CONTOUR/DELTA] Data representation, the default is CONTINUOUS.

CONTOURS [contours] A positive integer.

COLOUR [GREY-SCALE/COLOR/DIFFERENCE] Color-map. The default is GREY-SCALE.

CONVERSION [LINEAR/LOG] Mapping function. The default is LINEAR.

INTERP [NEAREST/LINEAR] Interpolation system. The default is NEAREST.

POLARITY [POSITIVE/NEGATIVE] The default is POSITIVE.

LOWEST [data-value] A real number. This is the lowest color-mapping value.

HIGHEST [data-value] A real number. This is the highest color-mapping value.

EXPOSURE [exposure] A real number. The default is 1.0.

BRIGHTNESS [brightness] A real number. The default is 1.0.

CONTRAST [contrast] A real number. The default is 1.0.

X-Y graph ODB

Initiation record


>GRAPH XY METHOD: "[name]" [version]

[name] and [version] Unique to this Graph. These are very similar to data set name and version number.

Descriptors

SCALE [FIXED/AUTO-XY/NICE-XY/AUTO-Y/NICE-Y] The default is FIXED; the specified range is used.

XMIN [ordinate] Not needed for AUTO-XY or NICE-XY.

XMAX [ordinate] Not needed for AUTO-XY or NICE-XY.

YMIN [ordinate] Not needed for AUTO-XY, NICE-XY, AUTO-Y, or NICE-Y.

YMAX [ordinate] Not needed for AUTO-XY, NICE-XY, AUTO-Y, or NICE-Y.

XLABEL [string] Text for the X axis label.

YLABEL [string] Text for the Y axis label.

TITLE [lines] The number of title lines on records to follow.

SCALES [ON/OFF] Axis box numbering; the default is ON.

KEY [ON/OFF] The default is ON.

PLOT "[name]" [version] An x-y data set ODB within the file. These may occur any number of times, for different data sets, within the ODB. Sequenced in plotting order (that is, in reverse precedence).

2D graph ODB

Initiation record


>GRAPH 2D METHOD: "[name]" [version]

[name] and [version] Unique to this graph. These are very similar to data set name and version number.

Descriptors

SYSTEM [POLAR/CARTESIAN]

XMIN [ordinate/angle in degrees]

XMAX [ordinate/angle in degrees]

YMIN [ordinate] Not needed in polar system.

YMAX [ordinate/radius]

AXES [RECTANGULAR/OBLIQUE] Cartesian system only. The default is OBLIQUE.

XYANGLE [angle in radians] Cartesian system only. Angle between axes.

ASPECT [aspect ratio] Cartesian system only. y:x. The default is 1.0.

XLABEL [string] Text for the x axis label.

YLABEL [string] Text for the y axis label.

TITLE [lines] The number of title-lines on records to follow.

SCALES [ON/OFF] Axis box, numbering. The default is ON.

KEY [ON/OFF] The default is ON.

PLOT "[name]" [version] A 2D data set ODB within the file. These may occur any number of times, for different data sets, within the ODB. Sequenced in plotting order (that is, in reverse precedence).

Gallery ODB

Initiation record


>GALLERY METHOD:

Descriptors

GRAPH "[name]" [version] Any graph ODB within the file. These may occur any number of times, for different graphs, within the ODB. Sequenced in plotting order (from top-left, row by row).

Termination record

This is normally the last record of the file. It is of the form:


>END


.Xy and .con files

Versions of CERIUS prior to CERIUS3.2 used different file formats for one and two dimensional data:

These two formats can be loaded into Cerius2, but files cannot be saved in this format. All graphs are saved in the current .grf format.


File documentation at our website

The formats of these files are documented at our website, in http://www.msi.com/doc/




Last updated April 08, 1999 at 05:11PM Pacific Daylight Time.
Copyright © 1999, Molecular Simulations Inc. All rights reserved.