def Transform(self, Center, Rotation=None, Translation=None):
if Rotation is not None:
if Translation is not None:
# Fifth method
ats = self.AllAtoms()
for f in range(len(ats)):
ats[f].FCoord = geomutils.Subtract(ats[f].FCoord, Center)
ats[f].FCoord = geomutils.Rotate(ats[f].FCoord, Rotation)
ats[f].FCoord = geomutils.Add(ats[f].FCoord, Translation)
else:
# Fourth method
ats = self.AllAtoms()
for f in range(len(ats)):
ats[f].FCoord = geomutils.Add(ats[f].FCoord, Center)
ats[f].FCoord = geomutils.Rotate(ats[f].FCoord, Rotation)
else:
if isinstance(Center, geomutils.TRotMatrix):
# Second method
ats = self.AllAtoms()
for f in range(len(ats)):
ats[f].FCoord = geomutils.Rotate(ats[f].FCoord, Center)
elif isinstance(Center, geomutils.TQuaternion):
# Third method
ats = self.AllAtoms()
for f in range(len(ats)):
ats[f].FCoord = geomutils.Rotate(ats[f].FCoord, Center)
else:
# First method
ats = self.AllAtoms()
for f in range(len(ats)):
ats[f].FCoord = geomutils.Add(ats[f].FCoord, Center)
def TransformedCoords(self, Coords):
Result = []
for f in range(len(Coords)):
Result.append(geomutils.Subtract(Coords[f], self.FCenterVec))
Result[f] = geomutils.RotAndPlace(self.FBaseRotation,
self.FTranslation, Result[f])
# Return TCoords
return Result
def TranslateToTarget(self):
c = basetypes.TCoord(
(self.FDomainGrid.Block.XOffset +
self.FDomainGrid.Block.ProbeEndX / 2) * self.FProbe.FResolution,
(self.FDomainGrid.Block.YOffset +
self.FDomainGrid.Block.ProbeEndY / 2) * self.FProbe.FResolution,
(self.FDomainGrid.Block.ZOffset +
self.FDomainGrid.Block.ProbeEndZ / 2) * self.FProbe.FResolution)
return geomutils.Subtract(c, self.FTarget.TransVec)
def Center(self):
self.FCenterVec = basetypes.TCoord()
for f in range(len(self.FMobile)):
self.FCenterVec = geomutils.Add(self.FCenterVec, self.FMobile[f])
if len(self.FMobile) > 0:
self.FCenterVec = geomutils.Multiply(self.FCenterVec,
1 / len(self.FMobile))
for f in range(len(self.FMobile)):
self.FMobile[f] = geomutils.Subtract(self.FMobile[f],
self.FCenterVec)
def Torsion(self, Pivot, Axis):
Result = 0
for f in range(len(self.FDerivs)):
AtDeriv = self.FDerivs[f]
if (AtDeriv[0] is not 0) or (AtDeriv[1] is not 0) or (AtDeriv[2]
is not 0):
v1 = geomutils.Subtract(self.FPositions[f], Pivot)
v1 = geomutils.CrossProduct(Axis, v1)
Result = Result + geomutils.DotProduct(v1, AtDeriv)
# Return TFloat
return Result
def SubtractTest():
c = basetypes.TCoord(0, 1, 2)
c = geomutils.Subtract(c, 1)
print(str(c[0]) + ' ' + str(c[1]) + ' ' + str(c[2]))
c = basetypes.TCoord(6, 3, 9)
c2 = basetypes.TCoord(3, 5, 1)
c = geomutils.Subtract(c, c2)
print(str(c[0]) + ' ' + str(c[1]) + ' ' + str(c[2]))
print('')
ca = []
c = basetypes.TCoord(3, 8, 1)
ca.append(c)
c = basetypes.TCoord(6, 4, 6)
ca.append(c)
c = basetypes.TCoord(0, 2, 5)
ca.append(c)
c = basetypes.TCoord(5, 1, 3)
ca = geomutils.Subtract(ca, c)
for f in range(len(ca)):
print(str(ca[f][0]) + ' ' + str(ca[f][1]) + ' ' + str(ca[f][2]))
def CalcCenterHull(Atoms, Dist):
if Atoms is None:
# Return TCuboid
return basetypes.TCuboid()
else:
c1 = Atoms[0].Coords
c2 = c1
for f in range(1, len(Atoms)):
c1 = basetypes.Min(c1, Atoms[f].Coords)
c2 = basetypes.Max(c2, Atoms[f].Coords)
c1 = geomutils.Subtract(c1, Dist)
c2 = geomutils.Add(c2, Dist)
# Return TCuboid
return basetypes.TCuboid(c1, c2)
def PlaneConstraint(self, Point, Normal, Margin):
# Scaling factors for the shapes
tres = 1 / self.FTargetResolution
pres = 1 / self.FProbeResolution
# Plane and line variables
planepoint = geomutils.Subtract(
geomutils.Add(Point, geomutils.Multiply(self.FTargetTransVec,
tres)),
geomutils.Multiply(self.FProbeTransVec, pres))
planepoint = geomutils.Subtract(
planepoint,
basetypes.TCoord(self.FDomainBlock.XOffset,
self.FDomainBlock.YOffset,
self.FDomainBlock.ZOffset))
xflags = basetypes.FilledInts(self.FDomainBlock.DomainEndX + 1, -1)
yflags = basetypes.FilledInts(self.FDomainBlock.DomainEndY + 1, -1)
zflags = basetypes.FilledInts(self.FDomainBlock.DomainEndZ + 1, -1)
for x in range(len(self.FXDomain)):
for xx in range(self.FXDomain[x][0], self.FXDomain[x][1] + 1):
self.SetYDomain(xx, yflags, zflags, planepoint, Normal, Margin)
if self.FYDomainAtX[xx] is not None and (len(
self.FYDomainAtX[xx]) != 0):
xflags[xx] = 1
self.FXDomain = linegrids.IntegersToLine(xflags)
def EvaluateAndDerive(self, Point, Deriv):
Result = 0
for f in range(3):
self.FRotation[f] = Point[f]
Point[f] = 0
self.FTranslation[f] = Point[f + 3]
RotMatrix = self.CurrentRotation()
for f in range(len(self.FMobile)):
Coords = geomutils.RotAndPlace(RotMatrix, self.FTranslation,
self.FMobile[f])
Dist = (Coords[0] - self.FFixed[f][0]) ** 2 + (Coords[1] - self.FFixed[f][1]) ** 2 + \
(Coords[2] - self.FFixed[f][2]) ** 2
Result = Result + Dist
self.FDerivs[f] = geomutils.Subtract(self.FFixed[f], Coords)
self.FPositions[f] = Coords
self.GetDerivatives(Deriv)
# Return TFloat
return Result
def Dock(self, NumSteps=1, CalcStats=False):
while (self.FCurrentRotation < len(self.FRotations) - 1) and (NumSteps
> 0):
self.FCurrentRotation = self.FCurrentRotation + 1
NumSteps = NumSteps - 1
ticktime = 0
if CalcStats:
ticktime = basetypes.GetTickCount()
self.BuildProbeGrid(self.FRotations[self.FCurrentRotation])
if CalcStats:
self.DigitizationTicks = basetypes.GetTimeInterval(ticktime)
self.ConstraintTicks = 0
self.DomainTicks = 0
self.ScoringTicks = 0
for f in range(len(self.FConstraintSets)):
self.FModelManagers[f].FCurrentRotation = self.FRotations[
self.FCurrentRotation]
dockdomain = dockdomains.TDockDomain(self.FTargetGrid,
self.FProbeGrid)
dockdomain.FConstraintManager.ImportConstraints(
self.FConstraintSets[f].Constraints,
self.FRotations[self.FCurrentRotation],
self.FAxes[self.FCurrentRotation])
if CalcStats:
self.ConstraintTicks = self.ConstraintTicks + basetypes.GetTimeInterval(
ticktime)
dockdomain.AssignModelManager(self.FModelManagers[f].FAddModel)
dockdomain.MinimumOverlap = self.FModelManagers[
f].MinimumOverlap
dockdomain.RemoveCores = True
dockdomain.BuildInitialModel()
if CalcStats:
self.DomainTicks = self.DomainTicks + basetypes.GetTimeInterval(
ticktime)
self.FModelManagers[f].ProbeGridTransVec = geomutils.Subtract(
self.FProbeGrid.FTransVec, self.FTargetGrid.FTransVec)
dockdomain.Score()
if CalcStats:
self.ScoringTicks = self.ScoringTicks + basetypes.GetTimeInterval(
ticktime)
# Return Boolean
return self.FCurrentRotation == len(self.FRotations) - 1
