Chimie Théorique » QMX

"""plotting fields defined on atoms during a simulation."""

from ase.visualize.primiplotter import PostScriptFile, PnmFile, GifFile, JpegFile, X11Window

from ase.visualize.primiplotter import PrimiPlotter as _PrimiPlotter

import numpy

import time

class FieldPlotter(_PrimiPlotter):

    def __init__(self, atoms, datasource=None, verbose=0, timing=0,

                 interval=1, initframe=0):

        _PrimiPlotter.__init__(self, atoms, verbose=verbose, timing=timing,

                               interval=interval, initframe=initframe)

        self.datasource = datasource

        self.dims = (100,100)

        self.set_plot_plane("xy")

        self.set_data_range("plot")

        self.set_background(0.0)

        self.set_red_yellow_colors()

    def set_plot_plane(self, plane):

        """Set the plotting plane to xy, xz or yz (default: xy)"""

        if plane in ("xy", "xz", "yz"):

            self.plane = plane

        else:

            raise ValueError, "The argument to plotPlane must be 'xy', 'xz' or 'yz'."

    def set_data_range(self, range1, range2=None):

        """Set the range of the data used when coloring.

        This function sets the range of data values mapped unto colors

        in the final plot.

        Three possibilities:

        'data':        Autoscale using the data on visible atoms.

                       The range goes from the lowest to the highest

                       value present on the atoms.  If only a few atoms

                       have extreme values, the entire color range may not

                       be used on the plot, as many values may be averaged

                       on each point in the plot.

        'plot':        Autoscale using the data on the plot.  Unlike 'data'

                       this guarantees that the entire color range is used.

        min, max:      Use the range [min, max]

        """

        if (range1 == "data" or range1 == "plot") and range2 == None:

            self.autorange = range1

        elif range2 != None:

            self.autorange = None

            self.range = (range1, range2)

        else:

            raise ValueError, "Illegal argument(s) to set_data_range"

    def set_background(self, value):

        """Set the data value of the background.  See also set_background_color

        Set the value of the background (parts of the plot without atoms) to

        a specific value, or to 'min' or 'max' representing the minimal or

        maximal data values on the atoms.

        Calling set_background cancels previous calls to set_background_color.

        """

        self.background = value

        self.backgroundcolor = None

    def set_background_color(self, color):

        """Set the background color.  See also set_background.

        Set the background color.  Use a single value in the range [0, 1[

        for gray values, or a tuple of three such values as an RGB color.

        Calling set_background_color cancels previous calls to set_background.

        """

        self.background = None

        self.backgroundcolor = color

    def set_red_yellow_colors(self, reverse=False):

        """Set colors to Black-Red-Yellow-White (a.k.a. STM colors)"""

        self.set_colors([(0.0, 0, 0, 0),

                        (0.33, 1, 0, 0),

                        (0.66, 1, 1, 0),

                        (1.0, 1, 1, 1)],

                       reverse)

    def set_black_white_colors(self, reverse=False):

        """Set the color to Black-White (greyscale)"""

        self.set_colors([(0.0, 0),  (1.0, 1)], reverse)

    def set_colors(self, colors, reverse=False):

        colors = numpy.array(colors, numpy.float)

        if len(colors.shape) != 2:

            raise ValueError, "Colors must be a 2D array."

        if reverse:

            colors[:,0] = 1 - colors[:,0]

            colors = numpy.array(colors[::-1,:])

            #print colors

        if colors[0,0] != 0.0 or colors[-1,0] != 1.0:

            raise ValueError, "First row must define the value 0 and last row must define the value 1"

        if colors.shape[1] == 2:

            self.colormode = 1

        elif colors.shape[1] == 4:

            self.colormode = 3

        else:

            raise ValueError, "Color specification must be Nx2 (grey) or Nx4 (rgb) matrix."

        self.colorfunction = InterpolatingFunction(colors[:,0], colors[:,1:])

    def plot(self, data=None):

        """Create a plot now.  Does not respect the interval timer.

        This method makes a plot unconditionally.  It does not look at

        the interval variable, nor is this plot taken into account in

        the counting done by the update() method if an interval

        variable was specified.

        If data is specified, it must be an array of numbers with the

        same length as the atoms.  That data will then be plotted.  If

        no data is given, the data source specified when creating the

        plotter is used.

        """

        if self.timing:

            self._starttimer()

        self.log("FieldPlotter: Starting plot at "

                 + time.strftime("%a, %d %b %Y %H:%M:%S"))

        if data is None:

            data = self.datasource()

        if len(data) != len(self.atoms):

            raise ValueError, ("Data has wrong length: %d instead of %d."

                               % (len(data), len(self.atoms)))

        invisible = self._getinvisible()

        coords = self._rotate(self._getpositions())

        radii = self._getradii()

        if self.autoscale:

            self._autoscale(coords,radii)

        scale = self.scale * self.relativescale

        coords = scale * coords

        center = self._getcenter(coords)

        offset = numpy.array(self.dims + (0.0,))/2.0 - center

        coords = coords + offset

        radii = radii * scale

        self.log("Scale is %f and size is (%d, %d)"

                 % (scale, self.dims[0], self.dims[1]))

        self.log("Physical size of plot is %f Angstrom times %f Angstrom"

                 % (self.dims[0] / scale, self.dims[1] / scale))

        # Remove invisible atoms

        selector = numpy.logical_not(invisible)

        coords = numpy.compress(selector, coords, 0)

        radii = numpy.compress(selector, radii)

        data = numpy.compress(selector, data)

        self.log("plotting data in the range [%f,%f]" %

                   (data.min(), data.max()))

        # Now create the output array

        sumarray = numpy.zeros(self.dims, numpy.float)

        weight = numpy.zeros(self.dims)

        # Loop over all atoms, and plot them

        nmiss = 0

        if self.plane == "xy":

            xy = coords[:,:2]

        elif self.plane == "xz":

            xy = coords[:,::2]

        elif self.plane == "yz":

            xy = coords[:,1:]

        else:

            raise RuntimeError, "self.plane is bogus: "+str(self.plane)

        assert xy.shape[1] == 2

        self.log("plotting %d atoms on %d * %d (= %d) grid" %

                   (len(xy), sumarray.shape[0], sumarray.shape[1],

                    len(sumarray.flat)))

        xy = xy.astype(numpy.int)

        for i in xrange(len(xy)):

            (x, y) = xy[i]

            d = data[i]

            if (x >= 0 and x < self.dims[0] and y >= 0 and y < self.dims[1]):

                sumarray[x,y] += d

                weight[x,y] += 1

            else:

                nmiss += 1

        print "... %d atoms fell outside plot." % (nmiss,)

        datamap = self._makedatamap(sumarray, weight, data.min(), data.max())

        self.log("Range of data map: [%f, %f]" %

                   (datamap.min(), datamap.max()))

        plot = self._makeplotmap(datamap, weight)

        #self.log("Range of plot: [%f, %f]" %

        #           (min(plot.flat), max(plot.flat)))

        examinplot = plot[:]

        examinplot.shape = (plot.shape[0] * plot.shape[1],) + plot.shape[2:]

        self.log("Range of plot: %s -> %s" %

                 (str(examinplot.min(0)), str(examinplot.max(0))))

        del examinplot

        for device in self.outputdevice:

            device.inform_about_scale(scale)

            device.plotArray(self.n, numpy.swapaxes(plot,0,1))

        self.n = self.n + 1

        self.log("FieldPlotter: Finished plotting at "

                 + time.strftime("%a, %d %b %Y %H:%M:%S"))

        self.log("\n\n")

    def _makedatamap(self, sumarray, weight, minimum, maximum):

        background = numpy.equal(weight, 0)

        print "Number of background points:", sum(background.flat)

        datamap = sumarray / numpy.where(background, 1, weight)

        if self.background is not None:

            if self.background == "min":

                bg = minimum

            elif self.background == "max":

                bg = maximum

            else:

                bg = self.background

            datamap = numpy.where(background, bg, datamap)

        if self.autorange == "data":

            datamap = (datamap - minimum) / (maximum - minimum)

            self.log("Autorange using data.  Data range is [%f, %f]"

                     % (minimum, maximum))

        elif self.autorange == "plot":

            ma = numpy.where(background, minimum, datamap).max()

            mi = numpy.where(background, maximum, datamap).min()

            datamap = (datamap - mi) / (ma - mi)

            self.log("Autorange using plot.  Data range is [%f, %f]"

                     % (mi, ma))

        else:

            assert self.autorange == None

            datamap = (datamap - self.range[0]) / (self.range[1]

                                                   - self.range[0])

            datamap = numpy.clip(datamap, 0.0, 1.0)

            self.log("Data range specified by user: [%f, %f]" % self.range)

        datamap = numpy.where(background, bg, datamap)

        assert datamap.min() >= 0 and datamap.max() <= 1.0

        return datamap

    def _makeplotmap(self, datamap, weight):

        plot = numpy.zeros(self.dims + (self.colormode,), numpy.float)

        for i in range(self.dims[0]):

            for j in range(self.dims[1]):

                if self.backgroundcolor is not None and weight[i,j] == 0:

                    plot[i,j,:] = self.backgroundcolor

                else:

                    x = datamap[i,j]

                    plot[i,j,:] = self.colorfunction(x)

        return plot

class InterpolatingFunction:

    def __init__(self, xpoints, ypoints):

        if len(xpoints) != len(ypoints):

            raise ValueError, "Length of x and y arrays should be the same."

        idx = xpoints.argsort()

        self.xpoints = xpoints[idx]

        self.ypoints = ypoints[idx]

    def __call__(self, x):

        n = self.xpoints.searchsorted(x)

        if n == 0:

            return self.ypoints[0]

        if n == len(self.xpoints):

            return self.xpoints[-1]

        x0 = self.xpoints[n-1]

        x1 = self.xpoints[n]

        y0 = self.ypoints[n-1]

        y1 = self.ypoints[n]

        return y0 + (y1 - y0) / (x1 - x0) * (x - x0)