#!/usr/bin/env python
# -*- coding: utf-8 -*-
from bisect import bisect

import numpy as np
from scipy.interpolate import interp2d
from mayavi import mlab

from vaspy.iter import AniFile

lattice_const = [7.70441, 7.70441, 21]
orders = [1, 6, 11, 16, 17]
max_x = 5.5
grid_resolution = 50
interp_resolution = 200

ani = AniFile("out1.ani")
trajs = [[]]*len(orders)
for xyz in ani:
    for j in range(len(orders)):
        data = xyz.data[orders[j]]
        new_data = [0]*3
        for i, c in enumerate(data):
            if i == 0 and c >= max_x:
                c -= lattice_const[i]
            new_data[i] = c
        trajs[j].append(new_data)

# Merge all positions.
positions = np.concatenate(trajs)

def locate(x, y, position):
    i, j = position
    return bisect(x, i)-1, bisect(y, j)-1

if __name__ == "__main__":
    z = np.zeros([grid_resolution, grid_resolution])
    x = np.linspace(-2, 7, grid_resolution)
    y = np.linspace(-2, 7, grid_resolution)
    for xi, yi, zi in positions:
        m, n = locate(x, y, [xi, yi])
        z[m, n] += 1

    # interpolation.
    z /= len(positions/len(orders))
    interp_func = interp2d(x, y, z, kind="linear")

    newx = np.linspace(-2, 7, interp_resolution)
    newy = np.linspace(-2, 7, interp_resolution)
    newz = interp_func(newx, newy)

    newy, newx = np.meshgrid(newx, newy)

    face = mlab.surf(newx, newy, newz, warp_scale=40)
    mlab.axes(xlabel="x", ylabel="y", zlabel="z")
    mlab.outline(face)

    mlab.show()


#!/usr/bin/env python
# -*- coding: utf-8 -*-
from bisect import bisect

import numpy as np
from scipy.interpolate import interp2d
from mayavi import mlab

from vaspy.iter import AniFile

lattice_const = [7.70441, 7.70441, 21]
orders = [1, 6, 11, 16, 17]
max_x = 5.5
grid_resolution = 50
interp_resolution = 200

ani = AniFile("OUT.ANI")
trajs = [[]]*len(orders)
for xyz in ani:
    for j in range(len(orders)):
        data = xyz.data[orders[j]]
        new_data = [0]*3
        for i, c in enumerate(data):
            if i == 0 and c >= max_x:
                c -= lattice_const[i]
            new_data[i] = c
        trajs[j].append(new_data)

# Merge all positions.
positions = np.concatenate(trajs)

def locate(x, y, position):
    i, j = position
    return bisect(x, i)-1, bisect(y, j)-1

if __name__ == "__main__":
    right = int(max(lattice_const[:2]))
    z = np.zeros([grid_resolution, grid_resolution])
    x = np.linspace(-2, right, grid_resolution)
    y = np.linspace(-2, right, grid_resolution)
    for xi, yi, zi in positions:
        m, n = locate(x, y, [xi, yi])
        z[m, n] += 1

    # interpolation.
    z /= len(positions/len(orders))
    interp_func = interp2d(x, y, z, kind="linear")

    newx = np.linspace(-2, right, interp_resolution)
    newy = np.linspace(-2, right, interp_resolution)
    newz = interp_func(newx, newy)

    newy, newx = np.meshgrid(newx, newy)

    face = mlab.surf(newx, newy, newz, warp_scale=40)
    mlab.axes(xlabel="x", ylabel="y", zlabel="z")
    mlab.outline(face)

    mlab.show()


Fix bug in map plotting scripting using mayavi.