Xmgrace example files

Learn more. How to plot multiple sub graph using xmgrace in one file [closed] Ask Question. Asked 2 years ago. Active 1 month ago. Viewed times. Narender Bansal Narender Bansal 47 7 7 bronze badges. I think your question is not related to bash programming, so you better post it in, say, Superuser.

The first column of the data is always taken as the abscissa X. Additional columns are plotted as ordinates Y1, Y2, …. In the special case that there is only a single column then this column is plotted against the index, i. Select the columns of the data to be plotted; the list is used as a numpy.

The default is to use all columns. Columns are selected after a transform. By default the transformation is the identity [ lambda x: x ]. Set to None if really all data should be displayed. At the moment we simply decimate the data at regular intervals. The default is to use the XVG. All other keyword arguments are passed on to matplotlib. Plot data like XVG. Data are reduced to maxpoints good results are obtained with low values such as and the actual range of observed data is plotted as a translucent error band around the mean.

Each column in columns except the abscissa, i. Additional arguments:. Method to coarsen the data. The demean keyword has no effect as it is required to be True. Extra points are inserted between two subsequent values whose absolute difference differs by more than threshold default is pi. Installation 2. Quick Start 3. GromacsWrapper Overview 4. Configuration 5. API documentation 5. Gromacs core modules 5. Simple xmgrace XVG file format 5. Gromacs XPM file format 5.

Each column in columns except the abscissa, i. Additional arguments:. Method to coarsen the data. The demean keyword has no effect as it is required to be True. Extra points are inserted between two subsequent values whose absolute difference differs by more than threshold default is pi.

Navigation index modules next previous GromacsWrapper 0. See also numkit. Assuming that the data contains [t, X1, X2, X3] , then one can plot all observable columns X1 to X3 against t: xvg.

Gives the exact number of desired points but the time data are whatever the middle of the bin is. Will give exact times but not the exact number of data points. For simple test data, both approaches give very similar output. See also XVG. A number of attributes are defined to give quick access to simple statistics such as mean : mean of all data columns std : standard deviation min : minimum of data max : maximum of data error : error on the mean, taking correlation times into account see also XVG.

Any kind of formatting i. Use additional keywords low and high to set the limits. Assumes that the data are in degrees. Note Assumes that the first column is time and that the data are in degrees. Note Assumes that the first column is time. Note Only plain files working at the moment, not compressed. Last updated on Aug 07, Created using Sphinx 1. Instead, the symmetric percentiles are computed on the full data and the error ranges for plotting are directly set to the percentiles.

In this way one can easily plot the e. True ignores those lines and logs a warning—this is a risk because it might read a corrupted input file [ False ] stride Only read every stride line of data [1]. Transformations 7. Using Pipes 8. Multiple Graphs 9. Hot Links Introduction These tutorials assumes that you are a new user to Grace but are somewhat familiar with a windowing system. They are designed to show you some of the basic operation of Grace as well as a few of its less intuitive features.

Please feel free to go beyond the bounds of the actions described herein and explore the possibilities of using Grace. After all, you will be the one who benefits. The purpose of these tutorials are to give brief examples to show you the basics of how to do something.

Essentials and some of the more esoteric features of Grace will be demonstrated to give the user an idea of the capabilities of this program. It is not possible to show everything that Grace is capable of doing. That knowledge only comes with use and experimentation. I recommend that you do the tutorial and then by playing around with things, you will begin to understand them. Finally, when you get stuck, read the user guide to help you.

The popup main is the large one with the graph that pops up when you run xmgrace. If there is a space in the menu item, it will be replaced by an underscore. Some of examples require you to input a data file or graph. In such instances, there should be a file in the tutorial directory named data. For example, when doing tutorial 7.

It is assumed that each major tutorial section starts with a clean graph. Some of the following examples require that system commands be run. The commands may be different on your machine or require a slightly different syntax. In this tutorial, an attempt will be made to use the most commonly available UNIX commands.

This tutorial was prepared on a Linux machine with kernel 2. It is often possible to select more than one item from a list at a time some lists may prevent it when it makes no sense. Clicking on a list entry without any keyboard modifier pressed will deselect all other entries and select only that one. Depressing shift while clicking an entry selects all entries from a previously selected entry to the currently selected one.

Finally, depressing control allows one to individually toggle the selection of an entry. There are often two buttons on a pop up: Apply and Accept. Changes are not registered until either of these buttons is pressed. The difference between them is that Accept also closes the window.

Even though I do my best to keep this up to date with the latest release, I cannot guarantee it. Think of this a perpetual work in progress. Therefore, if something is wrong, you can notify me and I'll fix it but keep in mind that I am doing it in my spare time for no money.

The object of this tutorial is to do the most basic function of Grace: read in some data into a graph and then label the graph.

Along the way, a few of the basic Grace commands and widgets will be introduced. Select the file 2. You should see a black curve drawn on a graph. Now we would like to add some more sets to the graph, but this time the data file will be in a slightly different format.

Looking at the file "2. One way to interpret this file is the first column gives the x-values and the rest of the columns are y-values. From Grace, again open the "Read Sets" widget. This time, check the "NXY" button. Now select the file "2.

At this point you will have several differently coloured curves. You should now have 2 copies of the first set since you've read the file twice.

It would be nice to eliminate one copy. This is most easily accomplished by bringing up a popup which lists all the sets. It lists all the sets and for the selected set, its type and a few statistics. To eliminate a set, select it and then press the right mouse button.

A menu should appear from which you can select kill. You'll note that there is a kill and kill data. The former totally eliminates everything associated with a set while the latter eliminates the data but keeps the settings for it so that if new data is read into the set, it will have the same properties like colouring and line width, etc.

Kill set 0 for now. We would now like style the sets. Practically all aspects of the curves are configurable including colour, line thickness, symbols, drop lines, fills, etc. When the widget comes up, there will be a list of the sets with their number eg.

S1 refers to set 1 in graph 0. Later operations will require you to know the number. Like the data sets pop up, clicking on mouse button 3 in the set list will bring up the menu of set operations.

Do this now to your graph. When a set in the list is highlighted, the widgets change to reflect the settings. Practically all aspects are configurable.

Experiment by changing the line colours and widths, placing a symbol at each data point, not connecting data points and fill the space between the x-axis and the curve. Don't forget to try out what is available under the other tabs besides Main. To see the effect of a change, you have to hit the "Apply" button.

This applies to graphs and sets within each graph. All aspects of the axes can be changed like the title, the font, colour, whether or not to draw grid lines, or user defined tick marks and labels.

There are many settings and the best thing to do is to experiment to see what each setting does. For now, let's start by labelling the axes. Suppose these curves represent the number of tasks a processor runs as the function of the number of users. To make it more interesting, assume we are doing this in Quebec.

Bring up the Axes pop up, select the Y axis, and click in the space to enter the label string of the axis label. Start typing Nombre de t. At this point we need to enter a accented letter, so we bring up the font tool by pressing Control-E. You will now see what we have typed in the Cstring widget. Move the cursor to where you want to place the accented letter and click on the letter. It should now appear in the string.

You can either finish the string here or hit accept and keep editing. Label the x axis as well. This font tool is available wherever text needs to be entered. Our next exercise will be to title the graph so other.

We can now fill in the title of the graph and by clicking on the "Titles" tab, the font and size and colour can be chosen. The Viewport box under the "Main" tab defines the 4 corners of the graph frame. You can type them in or use the mouse to move them by first double clicking on them. Other things which can be controlled in this widget are the frame drawn around the graph, whether or not the graph background is coloured and the legends.

Legends will be dealt with a little later. Since we have several lines in our graph, it makes sense that we label them with a legend so that other people can figure out what they mean. The first thing to do is to give each set a label.

This is done by entering a legend string for each set in the Set appearance popup. Now, from the Main form in the Graph appearance popup, click on "Display legend" to see the legend box. The location and appearance of the box is controlled by clicking on the "Leg. The appearance and spacing of the legend entries is controlled by the "Legends" tab.

For simplicity, label the sets alphabetically and then play with the appearance, etc. Specifying the placement of the graph by entering the coordinates can be painful, especially the fine tuning.

To alleviate this problem, a graphical method is also available, although not readily apparent. After a legend appears, it may be dragged to a new location.