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from PyQt5 import QtCore
import math
# remove all objects from scene, just in case
scene.RemoveAll()
class Anim(QtCore.QTimer):
def __init__(self, a, b):
QtCore.QTimer.__init__(self)
self.a=a
self.b=b
self.angle=0.0
self.dir=0.01
self.edi=self.a.view.handle.EditXCS(mol.UNBUFFERED_EDIT)
self.timeout.connect(self.OnTimer)
def OnTimer(self):
self.angle+=self.dir
if self.angle>math.pi/2:
self.dir=-self.dir
if self.angle<0:
self.dir=-self.dir
rot=geom.AxisRotation(geom.Vec3(0.0, 0.0, -1.0), self.angle)
self.edi.SetTransform(geom.Mat4(rot))
self.edi.UpdateICS()
for a in self.b.view.atoms:
score=mol.alg.ClashScore(a.handle, self.a.view)
a.SetFloatProp('clash', score)
self.a.UpdatePositions()
self.b.ReapplyColorOps()
def Hammer(off=geom.Vec3()):
ent=mol.CreateEntity()
edi=ent.EditXCS(mol.BUFFERED_EDIT)
chain=edi.InsertChain("A")
res=edi.AppendResidue(chain, "QUAD")
a=edi.InsertAtom(res, "A", off+geom.Vec3(0.0, 0.0, 0.0), "H")
b=edi.InsertAtom(res, "B", off+geom.Vec3(0.0, 4.0, 0.0), "H")
c=edi.InsertAtom(res, "C", off+geom.Vec3(2.0, 4.0, 0.0), "H")
d=edi.InsertAtom(res, "D", off+geom.Vec3(2.0, 5.0, 0.0), "H")
e=edi.InsertAtom(res, "E", off+geom.Vec3(-2.0, 5.0, 0.0), "H")
f=edi.InsertAtom(res, "F", off+geom.Vec3(-2.0, 4.0, 0.0), "H")
edi.Connect(a, b)
edi.Connect(b, c)
edi.Connect(c, d)
edi.Connect(d, e)
edi.Connect(e, f)
edi.Connect(f, b)
return ent
def TheWall():
ent=mol.CreateEntity()
edi=ent.EditXCS(mol.BUFFERED_EDIT)
chain=edi.InsertChain("A")
res=edi.AppendResidue(chain, "QUAD")
index=0
for i in range(-10, 10):
for j in range(-10, 10):
index+=1
atom=edi.InsertAtom(res, "A%d" % index, geom.Vec3(4.0, -2.0, 0.0)+
geom.Vec3(i, 0, j)*0.25)
atom.radius=0.25
return ent
a=Hammer()
b=TheWall()
a_go=gfx.Entity("a", gfx.CUSTOM, a)
b_go=gfx.Entity("b", gfx.CUSTOM, b)
for a in a.atoms:
a.SetFloatProp('clash', 0.0)
scene.Add(a_go)
scene.Add(b_go)
anim=Anim(a_go, b_go)
anim.start(20)
grad=gfx.Gradient()
grad.SetColorAt(0.0, gfx.Color(0.0, 1.0, 0.0))
grad.SetColorAt(0.5, gfx.Color(1.0, 0.0, 1.0))
grad.SetColorAt(1.0, gfx.Color(1.0, 0.0, 0.0))
b_go.ColorBy('clash', gfx.Color(0,1,0), gfx.Color(1,0,0), 0.0, 10.0, mol.Prop.Level.ATOM)
scene.CenterOn(b_go)
print('Demo 7: Illustrating a clash score')
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