#!/usr/bin/env python
# (C) 2017 OpenEye Scientific Software Inc. All rights reserved.
#
# TERMS FOR USE OF SAMPLE CODE The software below ("Sample Code") is
# provided to current licensees or subscribers of OpenEye products or
# SaaS offerings (each a "Customer").
# Customer is hereby permitted to use, copy, and modify the Sample Code,
# subject to these terms. OpenEye claims no rights to Customer's
# modifications. Modification of Sample Code is at Customer's sole and
# exclusive risk. Sample Code may require Customer to have a then
# current license or subscription to the applicable OpenEye offering.
# THE SAMPLE CODE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
# EXPRESS OR IMPLIED.  OPENEYE DISCLAIMS ALL WARRANTIES, INCLUDING, BUT
# NOT LIMITED TO, WARRANTIES OF MERCHANTABILITY, FITNESS FOR A
# PARTICULAR PURPOSE AND NONINFRINGEMENT. In no event shall OpenEye be
# liable for any damages or liability in connection with the Sample Code
# or its use.

from openeye import oechem
from openeye import oedepict
from openeye import oegrapheme


# @ <SNIPPET-DRAW-2D-SURFACE-PARTIAL-CHARGE>
class AtomPartialChargeArcFxn(oegrapheme.OESurfaceArcFxnBase):
    def __init__(self, colorg):
        oegrapheme.OESurfaceArcFxnBase.__init__(self)
        self.colorg = colorg

    def __call__(self, image, arc):
        adisp = arc.GetAtomDisplay()
        if adisp is None or not adisp.IsVisible():
            return False

        atom = adisp.GetAtom()
        if atom is None:
            return False

        charge = atom.GetPartialCharge()
        if charge == 0.0:
            return True
        color = self.colorg.GetColorAt(charge)

        pen = oedepict.OEPen()
        pen.SetForeColor(color)
        pen.SetLineWidth(2.0)

        center = arc.GetCenter()
        radius = arc.GetRadius()
        bAngle = arc.GetBgnAngle()
        eAngle = arc.GetEndAngle()

        edgeAngle = 5.0
        dir = oegrapheme.OEPatternDirection_Outside
        patternAngle = 10.0
        oegrapheme.OEDrawBrickRoadSurfaceArc(image, center, bAngle, eAngle, radius, pen,
                                             edgeAngle, dir, patternAngle)
        return True

    def CreateCopy(self):
        return AtomPartialChargeArcFxn(self.colorg).__disown__()


def Draw2DSurfacePartialCharge(image, mol):

    oedepict.OEPrepareDepiction(mol)

    oechem.OEMMFFAtomTypes(mol)
    oechem.OEMMFF94PartialCharges(mol)

    opts = oedepict.OE2DMolDisplayOptions(image.GetWidth(), image.GetHeight(), oedepict.OEScale_AutoScale)
    opts.SetTitleLocation(oedepict.OETitleLocation_Hidden)
    opts.SetScale(oegrapheme.OEGetMoleculeSurfaceScale(mol, opts))

    coloranion = oechem.OEColorStop(-1.0, oechem.OEColor(oechem.OEDarkRed))
    colorcation = oechem.OEColorStop(+1.0, oechem.OEColor(oechem.OEDarkBlue))
    colorg = oechem.OELinearColorGradient(coloranion, colorcation)
    colorg.AddStop(oechem.OEColorStop(0.0, oechem.OEColor(oechem.OEWhite)))

    arcfxn = AtomPartialChargeArcFxn(colorg)

    for atom in mol.GetAtoms():
        oegrapheme.OESetSurfaceArcFxn(mol, atom, arcfxn)

    disp = oedepict.OE2DMolDisplay(mol, opts)
    oegrapheme.OEDraw2DSurface(disp)
    oedepict.OERenderMolecule(image, disp)
# @ </SNIPPET-DRAW-2D-SURFACE-PARTIAL-CHARGE>


mol = oechem.OEGraphMol()
oechem.OESmilesToMol(mol, "Cc1cc(cc(c1[N+](=O)[O-])F)[N+]#C")

imagewidth, imageheight = 350.0, 250.0
image = oedepict.OEImage(imagewidth, imageheight)
Draw2DSurfacePartialCharge(image, mol)

oedepict.OEWriteImage("Draw2DSurfacePartialCharge.png", image)
oedepict.OEWriteImage("Draw2DSurfacePartialCharge.pdf", image)
