Cerius2 Modeling Environment

11       Working with Tables

In Cerius² you can create your own tables containing both data and models and can modify tables created by Cerius² application module. This section provides basic information on working with Cerius² tables.

This section explains

Following an introduction to Cerius² tables (Introduction to Cerius2 tables), this section contains information on:

Managing and editing tables

Table style and display

Values and mathematical expressions

Models in tables

Grouping table information

Searching for information in a table

Viewing subsets of a table

Sorting table information

Graphing table information

Exporting table information

Uses of tables

You can use Cerius² tables to display and manipulate tabular information generated by Cerius² application modules. Unlike many dedicated spreadsheet programs, the Cerius² table facility understands and can make calculations that refer to (molecular) models. However, the Cerius² table facility does not have all the features of a typical dedicated spreadsheet program. Therefore, you can export Cerius² tables for further study to programs such as Microsoft^® Excel. You can also import tabular data from ASCII files into a Cerius² table for further manipulation and display.

You should already know...

The basics of starting Cerius² and using its interface are demonstrated in Introducing Cerius2 and described in The Cerius2 Interface.

Tables in Cerius² are produced as output from calculations in various other application modules. How to set up and run the appropriate calculations are discussed in the documentation for the relevant application modules.

Accessing the tools

The tools for handling tables are accessed from one of the decks of cards in the main Visualizer control panel. To access the Tables module, click the deck selector (see also Access to application modules) and choose TABLES & GRAPHS from the list that appears. If the TABLES card is not already in front of the GRAPHS card, click the title of the TABLES card. The deck of cards menu area should look like:

Additional information

Please see the on-screen help for details on the functioning of each control on the TABLES card.

Introduction to Cerius2 tables

This section introduces basic features of the Table Manager window, which controls the display of tables. Since each part of this window is presented where relevant in the task-oriented sections that follow (Managing and editing tables), this section is mainly useful as an overview or if you don't have a table displayed on your screen.

Finding information

This section includes information on:

The table window

Keeping track of the current table

How to access the Tables module is described under Accessing the tools). Mouse functions and keyboard shortcuts are summarized in Mouse and Keyboard Actions.

Additional information

Please see the on-screen help for details on the functioning of each control in the Table Manager window.

The table window

Any of several tables that are present in computer memory can be displayed, one at a time, in the table window. The current table is selected with the table manager, which is located near the bottom of the table window. The current table then appears in the current table area of the table window, where it may be edited and formatted, etc.

Accessing the tools

Click the Show Table Manager menu item on the TABLES card to display the Table Manager (or table) window. A new, empty table window appears:

Sections of the table window

The two major sections of the table window are the upper (main) table section, which displays the contents of the current table, and the lower table manager section, which lists all tables currently in computer memory and under the control of the Table Manager window. (This table manager does not necessarily keep track of tables created by other Cerius² applications, for example, the C²·QSAR+ module's Study Table.)

The tools in the current table tool bar affect only the current table (see Specifying the current table) and can be used to change parts of the table. Examples include specifying alignment, grid type, and numeric properties; formatting; and activities like cutting, copying, and pasting values.

The tools in the table manager tool bar operate on tables as a whole. Examples include creating a new table and opening an existing table, as well as saving and closing a table. You do not need to select any portion of the table to perform these types of activities.

Keeping track of the current table

The table manager has several control panels that can be open at the same time. Each control panel keeps track of the current table and updates its display to reflect the current conditions for the active table.

Precautions

When using control panels accessed from the Table Manager window or the TABLES card, you need to be sure of which table the panel is "attached" to, that is, which table is affected by using the tools in the control panel.

Note that the table window includes two tabular displays that contain a current cell: the current table in the main table section, and the list of tables in the table manager section. Therefore:

Caution

In addition, you may have several table windows open simultaneously, which may be associated with different Cerius² modules. If so, control panels need to be attached to both the correct table and the correct table window (many table-related control panels can operate on any displayed table, even if the Table Manager window does not know about that table). Therefore:

Tip

Managing and editing tables

If you run calculations in any application modules that output tables, you need to know at least how to load, save, and close tables and how to specify the current table in the table manager window.

The other information in this section is useful if you want to create tables by hand or from an imported text file, to edit any table, or to move around in tables that are larger than the current table display area in the table window.

Finding information

This section includes information on:

Creating a new table

Loading and reloading tables

Importing an ASCII text file into a new table

Specifying the current table

Entering values and editing individual cells

Copying, moving, and clearing information

Inserting and deleting entire rows or columns

Table expansion and cursor control

Saving a table

Closing a table

Related information

Table style and format is presented under Table style and display.

You should already know...

How to access the Tables module is described under Accessing the tools. How to display a table window is shown under Accessing the tools.

Concepts

Table management tasks are those that apply to tables as a whole rather than to the rows and columns of a table. In the Cerius² Tables module, table management functions are accomplished in the table manager section of the Table Manager window.

Creating a new table

Creating a new empty table

To create a new, empty table, either:

• Click the NEW tool in the table manager tool bar (for illustration, see Accessing the tools) of the table window.

or:

• Select the File/New menu item from the TABLES card.

Loading and reloading tables

In addition, you can revert to the previously saved version of a table file if you want to discard changes that you made since the last time you saved the table.

Loading saved table files

To load a table, you need to access the Open Table control panel:

• Click the OPEN tool in the table manager tool bar.

or:

• Select the File/Open menu item from the TABLES card.

Reloading the current table

To revert to the previously saved version of the current table:

• Click the REVERT tool in the table manager tool bar.

or:

• Select the File/Revert menu item from the TABLES card.

Additional information

Please see the on-screen help for details on the functioning of each control in the Open Table control panel.

File formats

Note that two different filetypes end in .tbl: those produced by Cerius² are table files, but those produced by Insight II are graphs.

Importing an ASCII text file into a new table

File format

To be imported into the Cerius² Tables module, the file must be as ASCII text file and meet these requirements:

• Columns of numerical or text data must be separated by a specific separator character. The same character must separate each column.

• If a column contains text and at least one entry in that column consists of more than one word, each entry in the text column must be enclosed in a specific delimiter character.

"Sample"    "X1"  "X2"   "X3"   "X4"
"A 17"      7     26     6      60
"B 16"      12    9      15     52
"C"         11    56     8      20
"D 118"     11    31     8      47
"A 12"      7     52     6      33

To access the Import Table control panel:

• Click the IMPORT... tool in the table manager tool bar.

or:

• Select the File/Import menu item from the TABLES card.

Using the file browser in the control panel to navigate the directory structure is fairly intuitive. The procedure is described under Loading model structure files.

The file extension .dat is present in the filename entry box by default, but you may use any extension. Enter the name of the file containing tabular data.

Interpreting the file contents

Since Cerius² has no way of automatically knowing how the data is presented in the file, you need to specify whether the file contains row and/or column headings (labels) and what characters are used in the files to indicate new lines within text strings, to delimit text strings, and to separate columns.

If you are not sure of the file's format, you can examine it with any text editor. Alternatively, you can load the file with the Import Table control panel (Importing the data), examine the loaded table in the table window, and then if necessary, close the table (Closing a table) without saving any changes and then re-import it with different specifications.

Importing the data

Double-click the name of the desired file or select it and click the IMPORT pushbutton in the Import Table control panel. Cerius² creates a new table from the imported data, adding an untitled entry to the list of tables

Additional information

Please see the on-screen help for details on the functioning of each control in the Import Table control panel.

Specifying the current table

Making a table current

To specify a table as current, click any cell in its row (or its row heading) in the list of tables that appears in the lower (table manager) section of the table window.

Entering values and editing individual cells

You can generally override table-, column-, and row-wide default values for any individual cell. However, you cannot override the data type for strongly typed cells (see Assigning data types).

You can enter or change values only in the current cell. The current cell is highlighted with a rectangle, its contents appear in the cell edit window, and the cell's location and additional information about its contents appear in the current cell information window (for illustration, see Accessing the tools). The additional information consists of:

• The word Derived if the value of the current cell is derived from a calculation (see Values and mathematical expressions).

• The words Read Only if the cell cannot be modified.

• An asterisk (*) if the cell is strongly typed and can thus contain data only of a certain type (see Assigning data types)

Related information

Formatting and naming rows and columns are presented under Table style and display. Applying mathematical expressions to columns is discussed under Values and mathematical expressions.

Selecting a cell

Make the desired cell current by clicking it with the mouse or moving the cursor to that cell with the arrow, <Tab>, or <Enter> keys.

Editing cell contents

To replace the current cell's content with new content, you can simply start typing while the cursor is anywhere in the table window.

To edit or replace the current cell's content, select the cell edit window by clicking it or by pressing <Shift> <Tab> on the keyboard. Then position the cursor as desired within the content of the cell edit window (by clicking and/or using the arrow keys) and type the desired cell contents. Until you enter the new content (Entering your changes), you can edit it in the cell edit window.

Entering your changes

To enter your changes, do one of:

• Press <Enter> or <Tab> on the keyboard. (<Enter> makes the next cell in the column current; <Tab> makes the next cell in the row current.)

• Click another cell to make it current.

To cancel an edit, press <Esc> on the keyboard. The previously entered value (if any) is restored.

Additional information

Mouse functions and keyboard shortcuts are summarized in Mouse and Keyboard Actions.

Copying, moving, and clearing information

Selecting rows and columns

To work with cells, columns, and rows, you generally need to select them first.

You explicitly select (and highlight) a row or column by clicking a row or column heading (for illustration, see Accessing the tools). For some purposes, implicit selection of a row or column is sufficient: the row and column containing the current cell (see Selecting a cell) are implicitly selected.

To select a continuous range of rows or columns, click the first row or column heading, then <Shift> click the last row or column heading in the range. <Shift> click to select additional contiguous rows or columns.

To select several noncontiguous rows or columns, click the first row or column heading, then <Ctrl> click each additional row or column heading that you want to select. Your final selection may contain both rows and columns.

To select all cells in the current table, do one of the following:

• Click the SELECT ALL tool in the current table tool bar.

• Click the top left cell in the table.

• Select the Edit/Select All menu item from the TABLES card.

To copy the contents of selected row(s) or column(s) or the current cell to the system clipboard for later pasting to a row, column, or cell (respectively):

• Click the COPY tool in the current table tool bar.

Moving (cutting) one or more cells

To clear (cut) the contents from selected row(s) or column(s) or the current cell and place them in the system clipboard for later pasting to a row, column, or cell (respectively):

• Click the CUT tool in the current table tool bar.

Pasting a column or row

To paste the contents of the paste buffer (clipboard) into selected row(s) or column(s) or the current cell:

• Click the PASTE tool in the current table tool bar.

Technical notes on copying, cutting, and pasting

The Cerius² table clipboard holds the contents of only the one most recent copy or cut operation.

Pasted rows and columns are always inserted into the table; the pasted information does not replace the contents of any selected row(s) or column(s).

If both rows and columns are selected for the copy or cut operation, Cerius² asks you before pasting whether you want to past the rows or the columns into the current selection. (The results are more intuitively predictable if only contiguous columns or only contiguous rows are selected during copying or cutting.)

If no region is selected before pasting, or if the selected region is differently shaped than the contents of the clipboard, the paste operation fills down and to the right starting from the top cell in the selected column, the left-most cell in the selected row, or (if no row or column is selected) the current cell.

You can use this feature to copy or move a column or row to a different part of the target column or row. For example, you can copy rows 1-4 of a column to rows 5-8 of the target column. You do this by clicking row 5 of the target column before pasting. You can offset the pasted-in information by making some cell other than the first one in row 5 current and not selecting the entire row.

It makes no difference if the target region is larger than the region contained in the clipboard. The pasted-in material either (if it is from one cell) replaces the contents of the current cell or (if it is a row or column) is inserted into the current table, displacing the selected area down or to the right (see Inserting and deleting entire rows or columns for information on inserting columns and rows).

Clearing one or more cells

To clear the values in the selected row(s) or column(s) or of the current cell (clearing does not remove mathematical expressions, see Deleting expressions):

• Click the CLEAR CELLS tool in the current table tool bar.

or:

• Select the Edit/Clear menu item from the TABLES card.

You can cut or clear the contents of rows, columns, or cells (Moving (cutting) one or more cells and Clearing one or more cells), and you can delete entire rows or columns (Deleting columns and rows). The differences between these superficially similar operations are:

• Clearing removes the information from the cell(s) and leaves the empty cells in the current table.

• Cutting removes the information from the cell(s), places the information in the clipboard, and either leaves the empty cell in the table (if only the current cell was cut) or removes the now-empty cells from the current table (if entire rows or columns were cut).

• Deleting applies only to entire rows or columns. It removes both the information and the row or column from the current table.

Related information

Selecting columns, rows, and cells is presented in Selecting rows and columns. The differences between cutting, clearing, and deleting are summarized under Technical notes on copying, cutting, and pasting.

Inserting columns and rows

To insert a new, empty column to the left of the selected column or current cell or to insert a new, empty row above the selected row or current cell:

• Click the INSERT tool in the current table tool bar.

or:

• Select the Edit/Insert menu item from the TABLES card.

Tip

To insert a new column on the far right side of the table or a new row at the bottom of the table, please see Table expansion and cursor control.

Deleting columns and rows

To delete the selected column(s) or row(s) or the column or row containing the current cell:

• Click the DELETE tool in the current table tool bar.

or:

• Select the Edit/Delete menu item from the TABLES card.

Caution

Table expansion and cursor control

Enabling table expansion

To enable the current table to automatically expand beyond its fixed size when you use the arrow, <Tab>, or <Enter> keys, check the Expand Table check box in the table window.

Enabling cursor wrap

To enable the cursor to wrap to the next column or row when you get to the end of a preceding column or row by using the arrow, <Tab>, or <Enter> keys, uncheck the Expand Table check box in the table window.

Saving a table

To save a table file for the first time (when you need to give it a name and specify a directory in which to save it) or to save a file under a different name (or in a different directory) from the previous version, you need to use the Save Table control panel:

• Click the SAVE AS... tool in the table manager tool bar.

or:

• Select the File/Save As menu item from the TABLES card.

Use of the file selection list box and other file selector controls to navigate the directory structure is presented in detail under Finding model file(s). Creating your own directories or subdirectories is described in Making custom directories.

Resaving a table file

A file that has been saved previously can be saved again without using the Save Table control panel.

To resave a file in the same directory and with the same filename as before:

• Click the SAVE tool in the table manager tool bar.

or:

• Select the File/Save menu item from the TABLES card.

If the file has never been saved before, the Save Table control panel (Saving and naming a table file) appears so that you can name the file and specify a directory in which to place it.

Saving only part of a table

If you want to save only part of a table in MSI format, you need to "export" the table (Exporting table information).

Additional information

Please see the on-screen help for details on the functioning of each control in the Save Table control panel.

File formats

Cerius² saves tables in MSI .tbl format and automatically adds .tbl to the filename if you have not specified some other extension.

Closing a table

Closing a table

To close the current table, you can:

• Click the CLOSE tool in the table manager tool bar.

or:

• Select the File/Close menu item from the TABLES card.

Finding information

This section includes information on:

Aligning information within columns

Assigning data types

Setting display formats

Specifying headings and banners

Changing row, column, and heading sizes

You should already know...

How to access the Tables module is described under Accessing the tools. How to select a table for display and editing is discussed under Specifying the current table. How to select columns (Selecting rows and columns) and make a cell current (Selecting a cell) are described above.

Aligning information within columns

Accessing the tools

To modify any table properties, you need to access the Table Properties control panel:

• Click the PROPS... tool in the table manager tool bar.

or:

• Select the Data/Properties menu item from the TABLES card.

Aligning selected columns or the current cell

Assure that the Selection control is selected, select the desired Horizontal and Vertical alignments, and click the APPLY TO pushbutton. The contents of the selected column(s) or of the current cell (if no column is selected) are aligned as specified.

Aligning the entire table

Assure that the Entire Table control is selected, select the desired Horizontal and Vertical alignments, and click the APPLY TO pushbutton. The contents of all columns in the table are aligned as specified.

Aligning named groups

Columns within named groups (Grouping table information) can similarly be alligned, by selecting the Group command and choosing the desired group from the Group pulldown.

Additional information

Please see the on-screen help for details on the functioning of each control in the Table Properties control panel.

Assigning data types

For example, when false is entered into a (weakly typed) character or real-number type cell, it is displayed and interpreted merely as text (and therefore evaluates to True if the format is subsequently changed to True/False, since it is true that the cell has content). However, when false is entered into a Boolean type cell, it is interpreted and displayed as 0.00 if the format is set to a floating-point real number or as False if the format is set to True/False.

Note

Accessing the tools

To assign or reassign data types, access the Table Properties control panel as above (see Accessing the tools) and set the Properties popup to Datatype to access the Datatype controls.

Assigning data types

To assign a data type to the selected column(s), the current cell (if no column is selected), or the entire table, choose the desired data type from the Column/Cell Data Type list box. Assure that Selection, Entire Table, or Group is set as desired, then click the APPLY TO pushbutton.

Additional information

Please see the on-screen help for details on the functioning of each control in the Table Properties control panel.

Setting display formats

Accessing the tools

To assign or reassign display formats for numeric, Boolean, or model data, access the Table Properties control panel as above (see Accessing the tools) and set the Properties popup to Format to access the Format controls.

To assign a display format to the selected column(s), the current cell (if no column is selected), or the entire table, choose the desired format (see below) from the list box. Assure that Selection, Entire Table, or Group is set as desired, then click the APPLY TO pushbutton.

Changing the display format for integers and real numbers

You can display numbers as integers (real numbers are rounded to the nearest integer), as floating-point real numbers, or as real numbers in scientific notation.

For either real-number format, you can enter the number of decimal places to display in the Decimal Places entry box.

Changing the display format for Booleans

Cell contents can be displayed in Boolean format as either Yes/No or True/False alternatives. A value of zero or an expression that evaluates to "False" is displayed as No or False, any other value is displayed as Yes or True, and empty cells remain empty.

Mapping numbers to categories

You can display numerical data as a limited set of text items called categories. Real numbers are rounded to the nearest integer for this purpose. Values that round to 1 (not zero) are assigned the first item in the set.

For example, you might want to display the values 1, 2, 3, etc. as the color names red, orange, yellow, etc. To do this, you select Category from the list box in the Table Properties control panel and then enter red,orange,yellow,green,blue,violet in the Categories entry box. Numbers that round to 1, 2, 3, 4, 5, or 6 are displayed as red, orange, yellow (etc.), respectively. Numbers outside this range are displayed as <Unknown>.

Changing the display of text

You can change the display of text from native (i.e., the text as entered) to all uppercase or all lowercase letters (and can return to the "native" format).

Changing the display format of model data

Model data can be displayed as small 2D structure diagrams or as the chemical formula, chemical name, or the internal Cerius² identification number for that model.

Additional information

Please see the on-screen help for details on the functioning of each control in the Table Properties control panel.

Specifying headings and banners

Accessing the tools

To label selected rows or columns (that is, enter some text to be displayed in the row or column headings) or to lock the scroll function for selected rows or columns, access the Table Properties control panel as above (see Accessing the tools) and set the Properties popup to Row or Column, respectively. The resulting control panel is referred to as the Row or Column pane of the Table Properties control panel.

To specify whether to show row or column headings, access the Table Properties control panel as above (see Accessing the tools) and set the Properties popup to Heading. The resulting control panel is referred to as the Heading pane of the Table Properties control panel.

Entering and displaying row headings

In the Row pane of the Table Properties control panel, enter the heading text for the selected row(s) in the Row Name entry box and assure that the Row Name check box is checked. Click the APPLY TO pushbutton.

Next, in the Heading pane of the Table Properties control panel, check either or both the Show Row Names and Show Row Numbers check boxes. Click the APPLY TO pushbutton.

You may want to change the width of the heading column (Changing heading sizes).

Entering and displaying column headings

In the Column pane of the Table Properties control panel, enter the heading text for the selected column(s) in the Column Name entry box and assure that the Column Name check box is checked.

If you want a second line of heading (often used to specify the units for the data, e.g., kcal or angstroms), enter the text in the Column Units entry box and assure that the Column Units check box is checked. Click the APPLY TO pushbutton.

Next, in the Heading pane of the Table Properties control panel, check one or more of the Show Column Names, Show Column Numbers, and Show Column Units check boxes. Click the APPLY TO pushbutton.

To display two lines of heading, you probably need to increase the height of the heading row (Changing heading sizes).

Specifying banners

To prevent a row or column from scrolling off the screen when the rest of a large table is scrolled, use the Row or Column pane (respectively) of the Table Properties control panel. Check the Lock Row Scroll or Lock Column Scroll check box (respectively) and click the APPLY TO pushbutton.

Additional information

Please see the on-screen help for details on the functioning of each control in the Table Properties control panel.

Changing row, column, and heading sizes

Changing column width and row height

To resize a column, drag the line to the right of a column in the column heading area of the current table display. The cursor changes to red double arrows to indicate it is over the line.

Alternatively, access the Table Properties control panel as above (see Accessing the tools) and set the Properties popup to Column. Enter the desired width in the Column Width entry box and click the APPLY TO pushbutton.

To resize a row, drag the line below a row in the row heading area of the current table display. The cursor changes to red double arrows to indicate it is over the line.

Alternatively, access the Table Properties control panel as above (see Accessing the tools) and set the Properties popup to Row. Enter the desired height in the Row Height entry box and click the APPLY TO pushbutton. Rows may not be less than 0.25 inches high.

If more than one row or column is selected, all are resized equally.

Changing heading sizes

To change the depth of column headings, access the Table Properties control panel as above (see Accessing the tools) and set the Properties popup to Heading. Enter the desired value in the Column Heading Height entry box and click the APPLY TO pushbutton. Column heading rows may not be less than 0.25 inches high.

To change the width of row headings, access the Table Properties control panel as above (see Accessing the tools) and set the Properties popup to Heading. Enter the desired value in the Row Heading Width entry box and click the APPLY TO pushbutton.

Using grid lines

To change how cells are delineated, access the Table Properties control panel as above (see Accessing the tools) and set the Properties popup to Grid. Set the Horizontal Lines and Vertical Lines as desired and click the APPLY TO pushbutton.

Additional information

Please see the on-screen help for details on the functioning of each control in the Table Properties control panel.

Values and mathematical expressions

Finding information

This section includes information on:

Applying mathematical expressions to cells or columns

Entering mathematical expressions

Recalculating table values

You should already know...

How to access the Tables module is described under Accessing the tools. How to select a table for display and editing is discussed in Specifying the current table. How to select columns (Selecting rows and columns) and make a cell current (Selecting a cell) are described above.

Applying mathematical expressions to cells or columns

The following terms define the relationship between values and mathematical expressions ("derivations") in Cerius² tables:

• Value--The information displayed in any cell. A cell can contain numerical, text, or model data.

• Derived value--The value displayed in a cell that results from the evaluation of an expression.

• Derived cell--A cell whose contents are derived from an expression applied only to that cell.

• Derived column--A column in which all cells display values derived from an expression applied to the entire column.

• Label--A text description you can apply to a row or column as a whole. Columns and rows can be referenced by their labels in expressions. For example: column "velocity" * column "time".

• Index--The sequence number of a row or column, assigned by Cerius². Columns or rows can be referenced by their index numbers in mathematical expressions. For example: column 2 * column 3. To reference the current row or column in an expression, use row# and col#.

The type of data that cells can contain is generally assigned to all cells in a column. Cells in tables generated by Cerius² application modules may be weakly or strongly typed:

• Weekly typed columns--Regardless of the data type specified for a column, its cells can contain data of any type.

• Strongly typed columns--Some Cerius² application modules create strongly typed columns. Cells in these columns can contain only the type of data specified for the column.

Generally, you cannot enter data of another type into a strongly typed cell. For example, if a strongly typed cell is assigned the character data type, you cannot enter numbers into the cell. However, Cerius² can convert some data into the appropriate type. For example, if a strongly typed cell is assigned the integer data type and you enter a value of 2.2, Cerius² rounds the value to 2 and stores it as an integer.

How to change the data type (where possible) is presented on (Assigning data types).

To enter a mathematical expression into the current cell or a selected column, you can type the expression in the cell edit window (illustrated under Accessing the tools) and then press <Enter> or <Tab> or click some other cell to enter the expression.

Alternatively, you can use the Table Properties control panel. The Table Properties control panel allows you to, in addition, enter mathematical expressions into the entire table, selected columns, or the columns in a named (Specifying headings and banners) group.

To access the Table Properties control panel.

• Click the PROPS... tool in the table manager tool bar.

or:

• Select the Data/Properties menu item from the TABLES card.

Entering mathematical expressions

The exact procedure, including the character(s) with which your mathematical expressions begin, differ depending on what tool you are using and whether you are applying the expression to the current cell or one or more selected columns:

• To enter an expression in the current cell using the cell edit window in the table window, start your expression with an equals sign (=). The rest of the expression is made up of one or more of the operators described under Entering mathematical expressions. Press <Enter> or <Tab> or click some other cell to enter the expression.

• To enter an expression in every cell of a column using the cell edit window in the table window, select the column or any cell in it and start your expression with two equals signs (==). The rest of the expression is made up of one or more of the operators described under Entering mathematical expressions. Press <Enter> or <Tab> or click some other cell to enter the expression.

• To enter an expression in every cell of selected column(s) or the current cell using the Table Properties control panel, assure that the Selection control is selected and simply enter your expression in the Enter Column Derivation entry box, using one or more of the operators described under Entering mathematical expressions. Do not begin the expression with an equals sign. Click the APPLY TO pushbutton.

• To enter an expression in every cell of the current table, use the Table Properties control panel and select the Entire Table control. Enter your expression in the Enter Column Derivation entry box, using one or more of the operators described under Entering mathematical expressions. Do not begin the expression with an equals sign. Click the APPLY TO pushbutton.

• To enter an expression in every cell of a named group (Grouping table information), use the Table Properties control panel, select the Group control, and choose the desired group from the Group pulldown. Enter your expression in the Enter Cell Derivation entry box, using one or more of the operators described under Entering mathematical expressions. Do not begin the expression with an equals sign. Click the APPLY TO pushbutton.

• To apply an expression only once to a cell or column(s), so that the results are calculated and displayed but the expression is not retained, use the Table Properties control panel as above, except check the Apply Derivation Only Once check box.

Important

Deleting expressions

To remove an expression from the current cell or a selected column (without deleting the calculated value), enter an expression containing only two quotes (that is, ="" or =="") in the cell edit window.

Additional information

Please see the on-screen help for details on the functioning of each control in the Table Properties control panel.

Entering mathematical expressions

This section includes information on:

Using numbers

Cross references

Calculations on models

Manipulating text

Table and command operations

Operators

Available components that may be included in expressions are:

• Unary math operators

• Binary math operators

• Statistical operators

• Statistical transformations

• Trigonometric operators

• Cross references

• Constants

• Unary model operators

• Binary model operators

• Unary text operators

• Binary text operators

• Table operators

• Command operators

Unary math operators (Table 12) take one argument that must evaluate to a number.

Examples of expressions including unary mathematical operators are:

abs (col 5)
sqrt (abs (col 5 * col 6))
rand (20)

Table 12. Unary math operators in Cerius² table expressions

Operator	Returns	Description
-	number	Negation.
abs	number	Absolute value.
ceil	number	Return the largest integer not less than x.
cbrt	number	Cube root.
exp	number	Exponentiation (inverse of log).
fact	number	Factorial (x!).
floor	number	Return the largest integer not greater than x.
frac	number	Return the fractional part of x.
ln	number	Natural log.
log	number	Natural log.
log10	number	Log base 10.
neg	number	Negation.
rand	number	Random number between zero and x.
sign	number	Return 1 if x > 0.0, return 0 if x = 0, return -1 if x < 0.
spline	number	Return x if x 0.0; otherwise return zero.
sqrt	number	Square root.

Binary math operators

Binary mathematical operators (Table 13) are placed between two values, both of which must be or evaluate to numbers.

Mathematical operations using binary mathematical operators are evaluated using algebraic logic in the standard order of precedence. You can use parentheses to alter the order of precedence.

Examples of expressions including binary mathematical operators are:

12 + 3
4 * col 6
7 * col Concentration +2
7 * (col Concentration + 2)

If division by zero is attempted, an error message shows the row and column where the error occurred, and the cell is set to null.

Table 13. Binary math operators in Cerius² table expressions

Operator	Description
+	Addition.
-	Subtraction.
*	Multiplication.
/	Division.
%	Modulus.
mod	Modulus.
^	Exponentiation.

Statistical operators

Statistical operators (Table 14) take one argument. This argument must refer to a collection of numeric data, such as a column, a row, or a group consisting of numeric cells. Statistical operators return null if anything else is specified.

Examples of expressions including statistical operators are:

mean (col 1)
max (row TG)
sum (group "query results")

Table 14. Statistical operators in Cerius² table expressions

Operator	Returns	Description
avg	number	Numeric mean.
mean	number	Numeric mean (same as avg).
median	number	Median value.
sum	number	Sum of all values.
min	number	Minimum value.
max	number	Maximum value.
range	number	Numeric range (abs (max - min)).
count	number	Number of non-null values in the data set.
stdev	number	Standard deviation of the population (n).
var	number	Variance of the population (n).
skew	number	Skewness.
kurtosis	number	Kurtosis.

Statistical transformations

Statistical transformations (Table 15) take one argument that must refer to a column of numeric values. They return null if anything else is specified.

Examples of expressions including statistical transformations are:

normalize (col 1)
scale (col TG)

Table 15. Statistical transformations in Cerius² table expressions

Operator	Returns	Description
meancenter	number	Transform a data set so that its mean is 0.0.
normalize	number	Transform a data set so that its mean is 0.0 and its standard deviation is 1.0.
scale	number	Uniformly map a data set onto the range 0.0 to 1.0.

Trigonometric operators

Trigonometric operators (Table 16) take one argument that must evaluate to a number.

Examples of expressions including trigonometric operators are:

sind (col 5)
tan (sqrt (abs (col 5 * col 6)))

Table 16. Trigonometric operators in Cerius² table expressions

Operator	Returns	Description
sin	number	Sine (radians).
cos	number	Cosine (radians).
tan	number	Tangent (radians).
asin	number	Arcsine (radians).
acos	number	Arccosine (radians).
atan	number	Arctangent (radians).
sind	number	Sine (degrees).
cosd	number	Cosine (degrees).
tand	number	Tangent (degrees).
asind	number	Arcsine (degrees).
acosd	number	Arccosine (degrees).
atand	number	Arctangent (degrees).

Constants

In addition to numbers that you type in, you can use any of the physical constants shown in Table 17:

Table 17. Physical constants in Cerius² table expressions

Constant	Description
e	Base of the natural logarithm (2.71828).
h	Planck's constant (9.53709 E-14 kcal sec mol-1).
k	Boltzmann's constant (3.2998 E-27 kcal mol-1 deg-1).
n	Avogadro's number (6.02204 E+23 particles mol-1).
pi	Pi (3.14159).
r	Gas constant (1.98717 E-3 kcal mol-1 deg-1).

SMARTS table derivations

The following derivations can be entered as column headers in the QSAR study table:

      ==daysss(Structure, ) and


      ==daysss_unique(Structure, )

      ==daysss(Structure, "c1ccccc1")


      ==daysss_unique(Structure, "[C;H1]NOH")

Examples of expressions including cross references are:

sqrt (col 4)
sqrt (column 4)
sqrt (col Concentration)
sqrt (Concentration)
sqrt (col "H2SO4 Conc")
mean (row 6)
mean (row TG)
sum (group "query results") * 5

You can refer to a column in any expression. The syntax for column cross references is any of:

col index 
col name
column index 
column name
name

rows...

You can refer to rows only within statistical operators (Statistical operators). The syntax for row cross references is any of:

row index 
row name

groups...

You can refer to groups (Grouping table information) only within statistical operators (Statistical operators). The syntax for group cross references is:

group name

cells...

You can refer to a named cell in any expression. The syntax for cell cross references is:

cell name

...and other tables

You can refer to named columns, rows, groups, or cells that are contained in other tables. The syntax for table cross references is any of:

col table_name::col_name
row table_name::row_name
group table_name::group_name
cell table_name::cell_name

Calculations on models

Unary model operators

Unary model operators (Table 18) take one argument, which must evaluate to a cell of type molecular. The operators return null if anything else is specified.

Examples of unary model operators are:

mw (col Structure)
atoms (col 1) / bonds (col 1)

Binary model operators

Binary model operators (Table 19) take two arguments. The first argument must evaluate to a cell of type molecular. The operators return null if anything else is specified.

Several of these operators use atom names to specify the second argument. Atom names can be separated by commas or hyphens if more than one atom name is required. (Hyphens work exactly like columns in these table expressions; hyphens do not indicate ranges of atoms.)

The following examples assume that column one contains molecular type data:

distance (col Structure, "CA-CB")
charge (col 1, "CA") / bonds (col 1)

Tip

Table 19. Binary model operators in Cerius² table expressions

Operator	Returns	Description
angle	number	Bond angle in degrees (atoms referenced using a named triple). Usage: angle (col structure, "C1,C2,C3")
anglebyname	number	Bond angle in degrees (atoms referenced using a user-assigned name). Usage: angle (col structure, "CA,CB,CC")
charge	number	Partial atomic charge of a named atom. Usage: charge (col structure, "C1")
chargebyname	number	Partial atomic charge of an atom referenced using a user-assigned name. Usage: charge (col structure, "CA")
distance	number	Interatomic distance (atoms referenced using a named pair). Usage: distance (col structure, "C1,C2")
distancebyname	number	Interatomic distance (atoms referenced using a user-assigned name). Usage: distance (col structure, "CA,CB")
ecount	number	Count the number of occurrences of a specified element. Usage: ecount (col structure, "C")
exact	number	Perform an exact search for an object and count the number of occurrences found. Hydrogens are not ignored. Usage: exact (col structure, cell frag_tbl::CO)
smol	number	Calculate various steric properties of a molecule. No coordinate transformations are made as part of this calculation. Thus, the result of this calculation changes as the molecule is reoriented. Properties are: RX--Range of x coordinate values RY--Range of y coordinate values RZ--Range of z coordinate values MINX--Smallest x coordinate value MINY--Smallest y coordinate value MINZ--Smallest z coordinate value MAXX--Largest x coordinate value MAXY--Largest y coordinate value MAXZ--Largest z coordinate value VOLUME--Volume of the box in which the molecule is contained   Usage: smol (col structure, "RX")
sss	number	Perform a substructure search for an object and count the number of occurrences found. Hydrogens are ignored. Usage: sss (col structure, cell frag_tbl::CO)
torsion	number	Torsion angle (atoms referenced using a named quad). Usage: torsion (col structure, "C1,C2,C3,C4")
torsionbyname	number	Torsion angle (atoms referenced using a user-assigned name). Usage: torsion (col structure, "CA,CB,CC,CD")
userdata	text	Return the named user data from the object (if the field exists). Array-based user data fields are not supported. Usage: userdata (col structure, "Rotatable_Torsions")

Additional information

Please see the on-screen help for details on the functioning of each control in the Tabulate Atom Properties control panel.

Manipulating text

Unary text operators (Table 20) take one argument that must evaluate to characters. This argument either controls the operation of the function or is the text to be operated upon.

Table 20. Unary text operators in Cerius² table expressions

Operator	Returns	Description
cdate	text	Return time and date based on the input argument: TODAY--Today's date. NOW--Today's date and time. YEAR--Current year. MONTH--Current month. DAY--Current day. DOW--Current day of the week. TIME--Current time.
ctext	text	Convert an entity to a text string.
reverse	text	Reverse the order of characters in a string.
strlen	number	Return the length of a string.
tolower	text	Convert text to lower case.
toupper	text	Convert text to upper case.

Binary text operators

Binary text operators (Table 21) are placed between two values, both of which must evaluate to characters.

Table 21. Binary text operators in Cerius² table expressions

Operator	Returns	Description
+	text	Concatenate text strings (for example, "A" + "B" produces "AB").
cattonumber	number	Convert a category1 to its corresponding ordinal.
format	text	Format an entity based on a C-style format string in the second argument, e.g.: format (col Activity, "%8.3f").
numbertocat	text	Convert an ordinal number to the corresponding category1.

1 "Categories are described under Mapping numbers to categories.

Table and command operations

Table operators (Table 22) take no arguments. They return the row or column number of the current cell.

Table 22. Table operators in Cerius² table expressions

Operator	Returns	Description
row#	number	Current row index.
col#	number	Current column index.

Command operators

Command operators (Table 23) enable you to run Cerius² command scripts and/or evaluate Tcl (Tool Command Language) expressions and return the results to table cells. These operators take a single argument that must evaluate to one or more Cerius² commands or one or more legal Tcl commands. For more information about Cerius² and Tcl commands, refer to Cerius² Command Script Guide.

Table 23. Command operators in Cerius² table expressions

Operator	Returns	Description
eval	any	Evaluate a Cerius2 or Tcl command and return the result.
source	any	Open the file named in the argument, evaluate each Cerius2 or Tcl command in that file, and return the result.

Recalculating table values

When you type in or edit an expression for a column or cell using the cell edit window in the table window, Cerius² calculates and displays the value of the derivation as soon as you enter the derivation by pressing <Enter> (Entering mathematical expressions).

If you use the Derivation pane of the Table Properties control panel (Entering mathematical expressions) to enter or edit an expression, Cerius² calculates and displays the value of the derivation as soon as you click the APPLY TO pushbutton.

If you change the values in a column, row, group, or cell that is referred to in another cell or column's expression, the values in that cell or column are not recalculated until you request that the table be recalculated.

Recalculating table values

To recalculate all the expressions in the current table:

• Click the RECALC tool in the table manager tool bar.

or:

• Select the Data/Recalculate menu item from the TABLES card.

Models in tables

Uses of model data in tables

You can perform certain model-specific operations on model columns and can include model operators in mathematical expressions (Values and mathematical expressions) in other columns that refer to a cell containing a model.

Finding information

This section includes information on:

Copying models into columns

Setting up calculations on models

Saving tables containing models

You should already know...

How to access the Tables module is described under Accessing the tools. How to select a table for display and editing (Specifying the current table) and how to make sure control panels are connected to the desired table window (Keeping track of the current table) are discussed above. How to select columns (Selecting rows and columns) and make a cell current (Selecting a cell) are described above.

Copying models into columns

You cannot copy models from the model window to a model data type column in a table. However, you can copy a model column from a table generated by another Cerius² module, such as QSAR+, into some other table.

Copying models from other tables

Copying columns from one table to another is essentially the same as copying columns from one part of a table to another part of the same table (Copying, moving, and clearing information).

The tables need not be displayed in the same table window. However, if they are being handled by the same table manager, the table whose column(s) are being copied needs to be displayed as the current table (Specifying the current table), and then the other table needs to be made current in order to paste the column(s) into it.

The data type of the newly pasted column (Assigning data types) is automatically set to the model type.

Setting up calculations on models

Accessing the tools

Select the Data/Atomistic Properties menu item from the TABLE card to access the Tabulate Atom Properties control panel.

Automated model calculations

If the table contains more than one model column, specify which one you want to refer to by choosing its name or number from the Molecule Column pulldown in the Tabulate Atom Properties control panel.

Several types of calculations are facilitated:

• To calculate the charge on atoms, select the Charge tool and click an atom in a representative model in the model window.

• To calculate the distance between pairs of atoms, select the Distance tool and click two atoms in a representative model in the model window.

• To calculate the angle between three atoms, select the Angle tool and click three atoms in a representative model in the model window.

• To calculate the dihedral angle relating four atoms, select the Dihedral tool and click four atoms in a representative model in the model window.

The term "representative model" (above) assumes that all the models in the column have some structural moiety in common. If, for example, you request the distance between atoms C1 and C2 and all models in the model column contain atoms labeled C1 and C2, then calculated values are displayed in all cells of the column containing the expression. If, however, you request the distance between C12 and C16, and these atoms are not present in all the models, calculated values are displayed only for those models that do have these atoms.

Tip

To recalculate model expressions after changing the models (for example, after optimizing their structures), click the RECALC button in the current table tool bar.

Help

Checking the Guide? check box gives you on-screen help (in the upper left corner of the model window) on using the Tabulate Atom Properties control panel.

Additional information

Please see the on-screen help for details on the functioning of each control in the Tabulate Atom Properties control panel.

Saving tables containing models

Grouping table information

Finding information

This section includes information on:

Creating a named group

Editing a group definition

Selecting named groups

Deleting a group definition

Uses of named groups

Groups can be used in several ways in the Cerius² table window. You can:

• Refer to a named group of numeric cells in statistical expressions (Statistical operators).

• View only a named group by collapsing the display of the table (Viewing subsets of a table).

• Plot the data in a named group (Graphing table information).

• Restrict a search to a named group (Searching for information in a table).

• Sort the rows in a named group made up of rows (Sorting table information).

• Export a named group (as a subset of the table) to a new file (Exporting table information).

How to access the Tables module is described under Accessing the tools. How to select a table for display and editing (Specifying the current table) and how to make sure control panels are connected to the desired table window (Keeping track of the current table) are discussed above. Selecting columns and rows is discussed under Selecting rows and columns.

Creating a named group

Creating a named group from a selection

To create a named group from selected rows and/or columns, you need to access the Table Groups control panel:

• Click the GROUPS... tool in the table manager tool bar.

or:

• Select the Data/Groups menu item from the TABLES card.

Defining the entire table as a named group

First defining a table as a group could be a convenient way of selecting or displaying the original table after you have added columns or rows to that table.

To create a group from the entire table, access the Table Groups control panel as under Creating a named group from a selection. Select the Entire Table tool, enter a name in the Group Name entry box, then click the CREATE pushbutton.

Creating a named group from search results

To create a named group from the results of a search, you can specify that the search results be output as a group. Before starting the search (Searching for information in a table), check the Save Results check box in the Find Cells control panel and enter a name in the associated Group entry box. After the search is complete, the results are defined as a named group.

Duplicating an existing group

To use an existing group as the basis for starting to define a new group, you can duplicate the original group.

To make a copy of an existing group, access the Table Groups control panel as under Creating a named group from a selection. Select the Group tool and enter the name of the group to be duplicated in the Group entry box by choosing its name from the associated popup. Enter a name for the new group (the copy) in the Group Name entry box, then click the CREATE pushbutton.

Additional information

Please see the on-screen help for details on the functioning of each control in the Table Groups and Find Cells control panels.

Editing a group definition

Adding rows or columns to a named group

To add selected rows and/or columns to an existing group, access the Table Groups control panel as under Creating a named group from a selection. Select the name of that group by clicking its name in the Groups In Table list box. Assure that the Selection tool is selected and click the MERGE pushbutton.

Merging existing groups

To merge two or more existing groups into a new, larger group, access the Table Groups control panel as under Creating a named group from a selection. Enter a name for the new group in the Group Name entry box. Select the Group tool and enter the name of the first group to be merged in the Group entry box by choosing its name from the associated popup. Click the CREATE pushbutton.

The new group's name appears in the Groups In Table list box and should be highlighted. Enter the name of the second group to be merged in the Group entry box by choosing its name from the associated popup and click the MERGE pushbutton. Repeat for any additional groups that you want to include in the new group.

To simply merge the contents of two or more existing groups without creating a new group, access the Table Groups control panel as under Creating a named group from a selection. Select the name of the group that you want to add material to by clicking its name in the Groups In Table list box. Select the Group tool and enter the name of the group to be merged in the Group entry box by choosing its name from the associated popup. Click the MERGE pushbutton. Repeat for any additional groups that you want to include in the enlarged group.

Removing rows or columns from a group

To remove selected rows and/or columns from an existing group, access the Table Groups control panel as under Creating a named group from a selection. Select the name of that group by clicking its name in the Groups In Table list box. Assure that the Selection tool is selected and click the REMOVE pushbutton.

Additional information

Please see the on-screen help for details on the functioning of each control in the Table Groups control panel.

Selecting named groups

Selecting groups

To select (and highlight) an existing group, access the Table Groups control panel as under Creating a named group from a selection. Select the name of that group by clicking its name in the Groups In Table list box. Click the SELECT pushbutton.

Related information

If you want only the desired named group to be visible in the table window, please see Viewing named groups.

Additional information

Please see the on-screen help for details on the functioning of each control in the Table Groups control panel.

Deleting a group definition

Removing named groups

To remove the definition of an existing group, access the Table Groups control panel as under Creating a named group from a selection. Select the name of that group by clicking its name in the Groups In Table list box. Click the DELETE pushbutton.

Removing all groups

To remove all group definitions from the table, click the Delete All Groups action button in the Table Groups control panel.

Additional information

Please see the on-screen help for details on the functioning of each control in the Table Groups control panel.

Searching for information in a table

You can use a search facility to locate cells containing information of interest. You can specify relational operators and perform comparison operations and can save the result of the query as a table group or view the results as a subset view. You can also replace found values with new values that you specify.

You should already know...

How to access the Tables module is described under Accessing the tools. How to select a table for display and editing (Specifying the current table) and how to make sure control panels are connected to the desired table window (Keeping track of the current table) are discussed above. Selecting columns and rows is discussed under Selecting rows and columns.

Accessing the tools

To search selected rows and/or columns or the entire table, you need to access the Find Cells control panel:

• Click the FIND... tool in the current table tool bar.

or:

• Select the Data/Find menu item from the TABLES card.

You can search all or part of the current table:

• To search the whole table, set the Find Within option to Entire Table.

• To search within selected rows and/or columns, set the Find Within option to Selection.

• To search within groups (if any are defined in the current table, Grouping table information), set the Find Within option to Group and choose the desired group from the Group pulldown.

To find any string of alphanumeric characters, enter what you want to look for in the Find entry box. The associated popup must be set to Text.

To search for exact matches to your entered characters, assure that the Where Cells Are popup is set to an equals sign (=). (To search for values that are greater than or less than (etc.) your entered characters, see What constitutes a find.)

Potential text matches are compared with your entered characters as text strings. Case is ignored in character matches unless you check the Case Sensitive check box. Potential numeric matches are compared with your entered characters as numbers, unless you check the Compare Numbers as Text check box.

To search for all empty cells, set the Find popup to Null Cells.

What constitutes a find

To perform tests other than exact matches between the potential matches and your entered characters, change the Where Cells Are popup from an equals sign (=) to some other criterion (Table 24).

Text comparisons are done alphabetically. For example, searching for cells containing values greater than m would match toluene and xylene, but not acetate.

Table 24. Comparison criteria in Cerius² table searches

Relational operator	Description
=	Search cells for an exact match to the entered characters1.
~	Search cells for an approximate match to the entered characters, using a tolerance value specified in the Tolerance entry box.
!=	Search cells for items that do not match the entered characters.
>	Search cells for items that are greater than the entered characters.
>=	Search cells for items that are greater than or equal to the entered characters.
<	Search cells for items that are less than the entered characters.
<=	Search cells for items that are less than or equal to the entered characters.
in	For text comparisons, search cells to determine whether the entered characters is contained within a cell value.   In a replace operation, only the matching content of the found cell(s) is replaced with the specified replacement characters. For example, suppose the entered characters1 bcd is to be replaced with the value BCD. If the string AbcdEF is found, it is replaced with ABCDEF (not simply BCD).
!in	For text comparisons, search cells to determine whether the entered characters are not contained within a cell value.

1 That is, the characters you entered in the Find entry box.

Changing the contents of "found" cells

To replace found material with something else, enter the replacement characters in the Replace entry box and assure that the associated popup is set to Text.

To delete found material from the cells containing them, set the Replace popup to Null Cells.

(Then initiate the search by clicking the FIND & REPLACE pushbutton, see Initiating the search.)

Where to put the results

Ordinarily, "found" cells are just highlighted after the search is complete. However, you may also:

• View only the rows and columns that contain the found cells by checking the View Results check box. Additional information on viewing subsets of a table starts under Viewing subsets of a table.

and/or:

• Define the rows and columns that contain the found cells as a group by checking the Save Results check box and entering a group name in the associated Group entry box. Additional information on groups in tables is in Grouping table information.

To simply search for the desired information, click the FIND pushbutton in the Find Cells control panel.

To search for information and replace it with the specified text, click the FIND & REPLACE pushbutton in the Find Cells control panel.

Additional information

Please see the on-screen help for details on the functioning of each control in the Find Cells control panel.

Viewing subsets of a table

Finding information

This section includes information on:

Viewing named groups

Viewing search results

You should already know...

How to access the Tables module is described under Accessing the tools. How to select a table for display and editing (Specifying the current table) and how to make sure control panels are connected to the desired table window (Keeping track of the current table) are discussed above.

Viewing named groups

To view only a named group, you need to access the Table Groups control panel:

• Click the GROUPS... tool in the table manager tool bar.

or:

• Select the Data/Groups menu item from the TABLES card.

To view only an existing group, select the name of that group by clicking its name in the Groups In Table list box in the Table Groups control panel. Click the VIEW pushbutton.

Viewing the whole table

To view the entire table, do one of thee:

• Click the RESTORE VIEW pushbutton in the Table Groups control panel.

• Click the RESTORE VIEW tool in the table manager tool bar.

• Select the Data/Restore View menu item from the TABLES card.

Creation of named groups is discussed under Grouping table information. If you just want to highlight the desired named group (without hiding columns or rows that are not in the group), please see Selecting named groups.

Additional information

Please see the on-screen help for details on the functioning of each control in the Table Groups control panel.

Viewing search results

To view only the results of a search, you need to request this while setting up the search criteria with the Find Cells control panel:

• Click the FIND... tool in the table manager tool bar.

or:

• Select the Data/Find menu item from the TABLES card.

You can specify that only the search results be displayed after a search. Before starting the search (Searching for information in a table), check the View Results check box in the Find Cells control panel. After the search is complete, only the results are visible in the current table.

Viewing the whole table

To view the entire table, click the RESTORE VIEW tool in the table manager tool bar or select the Data/Restore View menu item from the TABLES card. (The RESTORE VIEW pushbutton in the Table Groups control panel also works.)

Related information

Conducting searches is discussed under Searching for information in a table.

Additional information

Please see the on-screen help for details on the functioning of each control in the Find Cells control panel.

Sorting table information

You should already know...

How to access the Tables module is described under Accessing the tools. How to select a table for display and editing (Specifying the current table) and how to make sure control panels are connected to the desired table window (Keeping track of the current table) are discussed above. Selecting columns and rows is discussed under Selecting rows and columns.

Accessing the tools

To sort all or part of a table, you need to access the Sort Table control panel:

• Click the SORT... tool in the current table tool bar.

or:

• Select the Data/Sort menu item from the TABLES card.

To specify the primary sort criterion (that is, the column whose contents are used first for ordering the table), enter the column name or number in the Sort First By entry box by:

• Selecting the column (or a cell in it) in the table window.

or:

• Choosing its name from the Sort First By popup in the Sort Table control panel.

Tip

You cannot use columns containing model data (Models in tables) as sort criteria unless the column contents are displayed as object IDs. However, you can use a binary (Binary model operators) or unary (Unary model operators) model operator in an expression in some other column and use that column as a sort criterion.

Specifying sort order

Specify whether the sort order for each criterion is to be Ascending or Descending by setting the popups under each of the criterion entry boxes.

How many rows to sort

You can specify whether all or only part of the table is sorted:

• To sort the entire table, select the All Rows control.

• To sort only selected rows, select the Selected Rows control. (You usually have to specify search criteria from the Sort First By and Then By popups instead of by selecting columns if you use this option.)

• To sort only rows contained within a group (if any exist in the table, see Grouping table information), select the Group control and specify the group by choosing its name from the associated popup.

Starting the sort

When you have specified all your desired options, click the SORT pushbutton to initiate the sort.

Additional information

Please see the on-screen help for details on the functioning of each control in the Sort Table control panel.

Graphing table information

Related information

Editing (Displaying and editing graphs) and managing (Managing graphs) graphs are discussed in Working with Graphs.

You should already know...

How to access the Tables module is described under Accessing the tools. How to select a table for display and editing (Specifying the current table) and how to make sure control panels are connected to the desired table window (Keeping track of the current table) are discussed above. Selecting columns and rows is discussed under Selecting rows and columns.

Accessing the tools

To graph table contents, you need to access the Plot Table control panel:

• Click the graph tool in the current table tool bar.

or:

• Select the Data/Graph menu item from the TABLES card.

Ordinarily, related data are contained in columns, and the Y Axis popup should remain set as Columns.

To plot all data contained in one or more columns, select the column(s) whose values you want to plot on the y axis and assure that the Selection control on the left is selected.

You can plot every column in the table by selecting the Entire Table control on the left side of the control panel.

If groups are present (Grouping table information), you can plot only columns contained in a group by selecting Group (on the left) and choosing the group name from the associated popup.

The procedure is analogous if you set the Y Axis popup to Rows.

Specifying the x axis

To specify the data to be used as the x axis, choose a column name or number from the X Axis popup.

To plot all values in the table, select the Entire Table control on the right side of the control panel.

You can restrict the x axis to a part of the specified column by selecting the desired rows and selecting the Selection control on the right side of the control panel or by selecting Group (on the right) and choosing a group name (Grouping table information) from the associated popup.

You could, for example, plot all columns within a restricted range of values along the x axis by selecting Entire Table on the left and Selection on the right.

Note

The procedure is analogous if you set the Y Axis popup to Rows. In this case only rows appear in the X Axis popup.

Specifying the type of graph

To specify the type of graph, choose Line, ScatterPlot, or Histogram from the Type popup.

Titles and labels

If you want a title for your graph, enter it in the Title entry box.

You can enter axis labels for the x and y axes in the Axis Label entry boxes on the right and left sides (respectively) of the control panel.

Generating the graph

Finally, click the PLOT pushbutton in the Plot Table control panel.

Additional control over graph style, range, labels, annotations, etc. is available in the Graph module of Cerius² (Working with Graphs) and can be used to modify graphs after they are generated by the Table module and to control, for example, whether new graphs replace or are added to previous graphs displayed in the graph window.

Note

Additional information

Please see the on-screen help for details on the functioning of each control in the Plot Table control panel.

Exporting table information

Related information

The usual procedure for saving a table in the default MSI table format is discussed in Saving a table. However, if you want to save only part of a table in MSI format, you need to use the procedure described here.

You should already know...

How to access the Tables module is described under Accessing the tools. How to select a table for display and editing (Specifying the current table) and how to make sure control panels are connected to the desired table window (Keeping track of the current table) are discussed above. Selecting columns and rows is discussed under Selecting rows and columns.

Accessing the tools

To export table contents, you need to access the Export Table control panel:

• Click the EXPORT... tool in the current table tool bar.

or:

• Select the File/Export menu item from the TABLES card.

To select the file format in which to save the current table, set the Format popup as desired.

To save the entire table, select the Entire Table control. Columns containing model data (Models in tables) cannot be saved in any format other than MSI. However, you may save other columns in your table in any available format, by selecting only part of the table:

To save selected row(s) and/or column(s), select the Selection control. To save a group (if present in the table, see Grouping table information), select the Group control and choose a group name from the associated popup.

To set any additional options you want to use, set the appropriate controls in the area of the control panel below the Format popup. (The controls that are available in this section depend on which format you choose.)

Enter a filename in the entry box and click the EXPORT pushbutton to save your file.

Use of the file selection list box and other file selector controls to navigate the directory structure is presented in detail under Finding model file(s). Creating your own directories or subdirectories is described under Making custom directories.

Additional information

Please see the on-screen help for details on the functioning of each control in the Export Table control panel.