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# fmt: off
import pickle
import sys
import numpy as np
import ase.gui.ui as ui
from ase.gui.i18n import _
graph_help_text = _("""\
Symbols:
<c>e</c>: total energy
<c>epot</c>: potential energy
<c>ekin</c>: kinetic energy
<c>fmax</c>: maximum force
<c>fave</c>: average force
<c>R[n,0-2]</c>: position of atom number <c>n</c>
<c>d(n<sub>1</sub>,n<sub>2</sub>)</c>: distance between two atoms \
<c>n<sub>1</sub></c> and <c>n<sub>2</sub></c>
<c>i</c>: current image number
<c>E[i]</c>: energy of image number <c>i</c>
<c>F[n,0-2]</c>: force on atom number <c>n</c>
<c>V[n,0-2]</c>: velocity of atom number <c>n</c>
<c>M[n]</c>: magnetic moment of atom number <c>n</c>
<c>A[0-2,0-2]</c>: unit-cell basis vectors
<c>s</c>: path length
<c>a(n1,n2,n3)</c>: angle between atoms <c>n<sub>1</sub></c>, \
<c>n<sub>2</sub></c> and <c>n<sub>3</sub></c>, centered on <c>n<sub>2</sub></c>
<c>dih(n1,n2,n3,n4)</c>: dihedral angle between <c>n<sub>1</sub></c>, \
<c>n<sub>2</sub></c>, <c>n<sub>3</sub></c> and <c>n<sub>4</sub></c>
<c>T</c>: temperature (K)\
""")
class Graphs:
def __init__(self, gui):
win = ui.Window('Graphs')
self.expr = ui.Entry('', 50, self.plot)
win.add([self.expr, ui.helpbutton(graph_help_text)])
win.add([ui.Button(_('Plot'), self.plot, 'xy'),
' x, y1, y2, ...'], 'w')
win.add([ui.Button(_('Plot'), self.plot, 'y'),
' y1, y2, ...'], 'w')
win.add([ui.Button(_('Save'), self.save)], 'w')
self.gui = gui
def plot(self, type=None, expr=None, ignore_if_nan=False):
if expr is None:
expr = self.expr.value
else:
self.expr.value = expr
try:
data = self.gui.images.graph(expr)
except Exception as ex:
ui.error(ex)
return
if ignore_if_nan and len(data) == 2 and np.isnan(data[1]).all():
return
pickledata = (data, self.gui.frame, expr, type)
self.gui.pipe('graph', pickledata)
def save(self):
dialog = ui.SaveFileDialog(self.gui.window.win,
_('Save data to file ... '))
filename = dialog.go()
if filename:
expr = self.expr.value
data = self.gui.images.graph(expr)
np.savetxt(filename, data.T, header=expr)
def make_plot(data, i, expr, type, show=True):
import matplotlib.pyplot as plt
basesize = 4
plt.figure(figsize=(basesize * 2.5**0.5, basesize))
m = len(data)
if type is None:
if m == 1:
type = 'y'
else:
type = 'xy'
if type == 'y':
for j in range(m):
plt.plot(data[j])
plt.plot([i], [data[j, i]], 'o')
else:
for j in range(1, m):
plt.plot(data[0], data[j])
plt.plot([data[0, i]], [data[j, i]], 'o')
plt.title(expr)
if show:
plt.show()
if __name__ == '__main__':
make_plot(*pickle.load(sys.stdin.buffer))
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