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Crystal.pyp
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Crystal.pyp
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################# Chem4D Crystal V1.0.0 ##################
from typing import Optional
import c4d
from c4d import utils
import os
import copy
import PDT
from PDT import PDTGeo, PDTFunction, C4DFunction, PDTTranslation
import scipy.spatial as spt
import pymatgen.core as pmg
import pymatgen.analysis.local_env as pmg_env
import numpy as np
doc: c4d.documents.BaseDocument # The active document
op: Optional[c4d.BaseObject] # The active object, None if unselected
PLUGINID = 1061833
PLUGINNAME = "Chem4D Crystal"
VERSION = "1.0.0"
TITLE = f"{PLUGINNAME} v{VERSION}"
HELP = "crystal building tool"
# Dynamic group and parameters IDs
CHEM4D_DYNAMICGROUP = 1100
CHEM4D_DYNAMICGROUP_FIRSTPARAMETER = CHEM4D_DYNAMICGROUP + 1
class CHEM4DHelper(object):
@staticmethod
def GetSymbol(site):
symbol = ""
if type(site.specie)==pmg.periodic_table.Species:
symbol = str(site.specie.element)
else:
symbol = str(site.specie)
return symbol
@staticmethod
def ReadProperty(file):
fprop = open(file,'r')
dprop = {}
for line in fprop:
f2 = line.strip().split()
dprop[f2[0]] = [int(f2[1]),np.array([int(f2[2]),int(f2[3]),int(f2[4])])/255] #如果1个key有多个value，可以写成new_dict[f2[0]] = f2[1:]
fprop.close()
# print("read property ok")
return dprop
@staticmethod
def ConvexHull(convex_pos:list[c4d.Vector]) -> c4d.PolygonObject:
makeconvex = True
try:
hull = spt.ConvexHull(PDTTranslation.c4dtonp(convex_pos))
except spt.QhullError:
makeconvex = False
if makeconvex:
# pos = nptoc4d(convex_pos)
poly = c4d.PolygonObject(0,0)
poly.ResizeObject(len(convex_pos),len(hull.simplices))
poly.SetAllPoints(convex_pos)
i = 0
for simplex in hull.simplices:
ptnum = [simplex[0],simplex[1],simplex[2]]
a = convex_pos[simplex[1]] - convex_pos[simplex[0]]
b = convex_pos[simplex[2]] - convex_pos[simplex[0]]
normal = a.Cross(b)
angle = 0
for j in range(len(convex_pos)):
if j not in ptnum:
v = convex_pos[j] - convex_pos[simplex[0]]
angle = utils.RadToDeg(utils.VectorAngle(v,normal))
break
if angle > 90:
poly.SetPolygon(i,c4d.CPolygon(simplex[0],simplex[1],simplex[2]))
else: poly.SetPolygon(i,c4d.CPolygon(simplex[0],simplex[2],simplex[1]))
i+=1
poly.Message(c4d.MSG_UPDATE)
return poly
else:
print("skip building convexhull ")
return c4d.PolygonObject(0,0)
@staticmethod
def ReadCif(path):
if path == '':
return False
if os.path.isfile(path) == False:
print('path is not valid')
return False
cryst = pmg.Structure.from_file(path)
if cryst is None or False:
print('failed reading .cif file')
return False
else:
print('successfully reading cif file\n',path)
return cryst
class CHEM4DCrystal(c4d.plugins.ObjectData, CHEM4DHelper):
def __init__(self):
self.hasobj = False
self.update = False
self.read = False
self.dprop = {}
self.parameters = []
self.symbols = []
self.label_dict = {}
self.rootobj = c4d.BaseObject(5140)
self.SetOptimizeCache(True)
def Init(self, node):
node[c4d.ID_CIF_ATOM_RADIUS_SCALE] = 1.0
node[c4d.ID_CIF_ATOM_SEGMENTS] = 20
node[c4d.ID_CIF_BOND_RADIUS] = 1.0
node[c4d.ID_CIF_BUILD_MODE] = 0
node[c4d.ID_CIF_SHOW_CELL] = 1
node[c4d.ID_CIF_SHOW_BOND] = 1
node[c4d.ID_CIF_SHOW_POLY] = 1
node[c4d.ID_CIF_A] = 1
node[c4d.ID_CIF_B] = 1
node[c4d.ID_CIF_C] = 1
node[c4d.ID_CIF_CENTER_TYPE] = 0
#read property file
directory, _ = os.path.split(__file__)
fn = os.path.join(directory, "elements.txt")
self.dprop = self.ReadProperty(fn)
return True
def Read(self, node, hf, level):
# Reads the number of dynamic parameters
node[c4d.ID_CIF_ATOM_RADIUS_SCALE] = hf.ReadFloat32()
node[c4d.ID_CIF_ATOM_SEGMENTS] = hf.ReadInt32()
node[c4d.ID_CIF_BOND_RADIUS] = hf.ReadFloat32()
node[c4d.ID_CIF_SHOW_CELL] = hf.ReadBool()
node[c4d.ID_CIF_SHOW_BOND] = hf.ReadBool()
node[c4d.ID_CIF_SHOW_POLY] = hf.ReadBool()
node[c4d.ID_CIF_BUILD_MODE] = hf.ReadInt32()
self.hasobj = hf.ReadBool()
self.read = True
self.update = True
count = hf.ReadInt32()
# Reads the dynamic parameters value
for idx in range(int(count/2)):
value = hf.ReadFloat32()
self.parameters.append(value)
value = hf.ReadVector()
self.parameters.append(value)
return True
def Write(self, node, hf):
# Writes the number of dynamic parameters
hf.WriteFloat32(node[c4d.ID_CIF_ATOM_RADIUS_SCALE])
hf.WriteInt32(node[c4d.ID_CIF_ATOM_SEGMENTS])
hf.WriteFloat32(node[c4d.ID_CIF_BOND_RADIUS])
hf.WriteBool(node[c4d.ID_CIF_SHOW_CELL])
hf.WriteBool(node[c4d.ID_CIF_SHOW_BOND])
hf.WriteBool(node[c4d.ID_CIF_SHOW_POLY])
hf.WriteInt32(node[c4d.ID_CIF_BUILD_MODE])
hf.WriteBool(self.hasobj)
count = len(self.parameters)
hf.WriteInt32(count)
# Writes the dynamic parameters value
for i in range(int(count/2)):
hf.WriteFloat32(self.parameters[2*i])
hf.WriteVector(self.parameters[2*i+1])
return True
def CopyTo(self, dest, snode, dnode, flags, trn):
# Copies dynamic parameters value to the destination instance of ObjectData
dest.update = copy.copy(self.update)
dest.hasobj = copy.copy(self.hasobj)
dest.read = copy.copy(self.read)
dest.dprop = copy.copy(self.dprop)
dest.label_dict = copy.copy(self.label_dict)
dest.symbols = copy.copy(self.symbols)
dest.parameters = copy.copy(self.parameters)
return True
def GetDDescription(self, node, description, flags):
# Loads the parameters from the description resource before adding dynamic parameters.
if not description.LoadDescription(node.GetType()):
return False
# Get description single ID
singleID = description.GetSingleDescID()
# Declare dynamic group DescID
dynamicGroupID = c4d.DescID(c4d.DescLevel(CHEM4D_DYNAMICGROUP, c4d.DTYPE_GROUP, node.GetType()))
# Check if dynamic group needs to be added
addDynamicGroup = singleID is None
if not addDynamicGroup:
addDynamicGroup = dynamicGroupID.IsPartOf(singleID)[0]
# Adds dynamic group
if addDynamicGroup:
bc = c4d.GetCustomDataTypeDefault(c4d.DTYPE_GROUP)
bc.SetString(c4d.DESC_NAME, "Atom Property")
bc.SetInt32(c4d.DESC_COLUMNS, 1)
if not description.SetParameter(dynamicGroupID, bc, c4d.DescID(c4d.DescLevel((c4d.ID_OBJECTPROPERTIES)))):
return False
# Declare REAL parameter container
bc_real = c4d.GetCustomDataTypeDefault(c4d.DTYPE_REAL)
bc_real.SetInt32(c4d.DESC_CUSTOMGUI, c4d.CUSTOMGUI_REAL)
bc_real.SetFloat(c4d.DESC_MIN, 0.0)
bc_real.SetFloat(c4d.DESC_MAX, 200.0)
# bc_real.SetFloat(c4d.DESC_MINSLIDER, 0.0)
# bc_real.SetFloat(c4d.DESC_MAXSLIDER, 200.0)
bc_real.SetFloat(c4d.DESC_STEP, 1)
bc_real.SetInt32(c4d.DESC_UNIT, c4d.DESC_UNIT_FLOAT)
bc_real.SetInt32(c4d.DESC_ANIMATE, c4d.DESC_ANIMATE_ON)
bc_real.SetBool(c4d.DESC_REMOVEABLE, False)
bc_color = c4d.GetCustomDataTypeDefault(c4d.DTYPE_COLOR)
bc_color.SetInt32(c4d.DESC_CUSTOMGUI, c4d.CUSTOMGUI_COLOR)
# Initialize/Update parameters value list if needed
parametersNum = len(self.symbols)*2
parametersLen = len(self.parameters)
if parametersNum == 0:
self.parameters = []
elif parametersLen != parametersNum:
self.parameters.clear()
for i in self.symbols:
self.parameters.append(self.dprop[i][0])
self.parameters.append(PDTTranslation.nptoc4d(self.dprop[i][1]))
# Adds dynamic parameters
idx = 0
for symbol in self.symbols:
descid = c4d.DescID(c4d.DescLevel(CHEM4D_DYNAMICGROUP_FIRSTPARAMETER+2*idx, c4d.DTYPE_REAL, node.GetType()))
addParameter = singleID is None
if not addParameter:
addParameter = descid.IsPartOf(singleID)[0]
if addParameter:
name = "Atom Scale " + symbol
bc_real.SetString(c4d.DESC_NAME, name)
bc_real.SetString(c4d.DESC_SHORT_NAME, name)
if not description.SetParameter(descid, bc_real, dynamicGroupID):
break
descid = c4d.DescID(c4d.DescLevel(CHEM4D_DYNAMICGROUP_FIRSTPARAMETER+2*idx+1, c4d.DTYPE_COLOR, node.GetType()))
addParameter = singleID is None
if not addParameter:
addParameter = descid.IsPartOf(singleID)[0]
if addParameter:
name = "Atom Color " + symbol
bc_color.SetString(c4d.DESC_NAME, name)
bc_color.SetString(c4d.DESC_SHORT_NAME, name)
if not description.SetParameter(descid, bc_color, dynamicGroupID):
break
idx = idx + 1
# After dynamic parameters have been added successfully, return True and c4d.DESCFLAGS_DESC_LOADED with the input flags
return True, flags | c4d.DESCFLAGS_DESC_LOADED
def SetDParameter(self, node, id, data, flags):
# Retrieves the parameter ID requested
paramID = id[0].id
# Retrieves the parameters count
parametersLen = len(self.parameters)
# Checks if passed parameter ID is a dynamic parameter
if CHEM4D_DYNAMICGROUP_FIRSTPARAMETER <= paramID <= CHEM4D_DYNAMICGROUP+parametersLen:
# Store the parameter data
self.parameters[paramID-CHEM4D_DYNAMICGROUP_FIRSTPARAMETER] = data
return True, flags | c4d.DESCFLAGS_SET_PARAM_SET
return False
def GetDParameter(self, node, id, flags):
# Retrieves the parameter ID requested
paramID = id[0].id
# Retrieves the parameters count
parametersLen = len(self.parameters)
# Checks passed parameter ID is a dynamic parameter
if CHEM4D_DYNAMICGROUP_FIRSTPARAMETER <= paramID <= CHEM4D_DYNAMICGROUP+parametersLen:
# Retrieves the parameter data
data = self.parameters[paramID-CHEM4D_DYNAMICGROUP_FIRSTPARAMETER]
return True, data, flags | c4d.DESCFLAGS_GET_PARAM_GET
return False
def Message(self, node, type, data):
if type==c4d.MSG_DESCRIPTION_COMMAND:
if data['id'][0].id==c4d.ID_CIF_UPDATE:
# print("click updata")
self.update = True
node.SetDirty(c4d.DIRTYFLAGS_DATA)
return True
return True
def GetVirtualObjects(self, op, hh):
# after click update button, cache all geometry under rootobj, change parameters of children only to speed up the plugin
if self.hasobj == True and self.rootobj.GetDown() == None:
self.update = True
if self.update == True:
self.rootobj = c4d.BaseObject(5140)
scale = np.array([100.0,100.0,-100.0])
delta = 0.0001
# read cif, get dictionary and label list----------------------------------------
cryst = self.ReadCif(op[c4d.ID_CIF_PATH])
if cryst == False:
return None
charge_dict = {}
sym = []
if op[c4d.ID_CIF_CENTER_TYPE] == 0:
cryst.add_oxidation_state_by_guess()
for site in cryst:
charge_dict[site.label] = str(site.specie)[-1]
self.label_dict[site.label] = str(site.specie.element)
sym.append(str(site.specie.element))
elif op[c4d.ID_CIF_CENTER_TYPE] == 1:
poly_center = op[c4d.ID_CIF_POLY_CENTER].split()
for site in cryst:
if self.GetSymbol(site) in poly_center:
charge_dict[site.label] = "+"
else: charge_dict[site.label] = "-"
self.label_dict[site.label] = self.GetSymbol(site)
sym.append(self.GetSymbol(site))
elif op[c4d.ID_CIF_CENTER_TYPE] == 2:
poly_center = op[c4d.ID_CIF_POLY_CENTER].split()
for site in cryst:
if site.label in poly_center:
charge_dict[site.label] = "+"
else: charge_dict[site.label] = "-"
self.label_dict[site.label] = self.GetSymbol(site)
sym.append(self.GetSymbol(site))
self.symbols = list(set(sym))
if self.read == False:
self.parameters.clear()
for i in self.symbols:
self.parameters.append(self.dprop[i][0])
self.parameters.append(PDTTranslation.nptoc4d(self.dprop[i][1]))
self.update = False
self.hasobj = True
# print(charge_dict,self.label_dict)
anion_label = []
cation_label = []
for key,value in charge_dict.items():
if value == "-":
anion_label.append(key)
if value == "+":
cation_label.append(key)
# set null objects----------------------------------------------------------------
self.rootobj[c4d.ID_BASELIST_NAME] = os.path.basename(op[c4d.ID_CIF_PATH])
rootpoly = c4d.BaseObject(5140)
rootpoly[c4d.ID_BASELIST_NAME] = 'poly'
rootpoly.InsertUnder(self.rootobj)
# setup unit cell line-------------------------------------------------------------------
geo_cell = PDTGeo()
axises = ["a","b","c"]
colors = [np.array([1.0,0.0,0.0]),np.array([0.0,1.0,0.0]),np.array([0.0,0.0,1.0])]
for i in range(3):
beginpos = np.array([0.0,0.0,0.0])
endpos = cryst.lattice.matrix[i]*scale
beginnum = PDTFunction.addpoint(geo_cell,beginpos)
endnum = PDTFunction.addpoint(geo_cell,endpos)
celledge = PDTFunction.addprim(geo_cell,'polyline',[beginnum,endnum])
PDTFunction.setprimattrib(geo_cell,'label',celledge,axises[i])
PDTFunction.setprimattrib(geo_cell,'Cd',celledge,colors[i])
beginpos = np.array([0.0,0.0,0.0]) + cryst.lattice.matrix[(i+1)%3]*scale
endpos = cryst.lattice.matrix[i]*scale + cryst.lattice.matrix[(i+1)%3]*scale
beginnum = PDTFunction.addpoint(geo_cell,beginpos)
endnum = PDTFunction.addpoint(geo_cell,endpos)
celledge = PDTFunction.addprim(geo_cell,'polyline',[beginnum,endnum])
PDTFunction.setprimattrib(geo_cell,'label',celledge,axises[i])
PDTFunction.setprimattrib(geo_cell,'Cd',celledge,colors[i])
beginpos = np.array([0.0,0.0,0.0]) + cryst.lattice.matrix[(i+2)%3]*scale
endpos = cryst.lattice.matrix[i]*scale + cryst.lattice.matrix[(i+2)%3]*scale
beginnum = PDTFunction.addpoint(geo_cell,beginpos)
endnum = PDTFunction.addpoint(geo_cell,endpos)
celledge = PDTFunction.addprim(geo_cell,'polyline',[beginnum,endnum])
PDTFunction.setprimattrib(geo_cell,'label',celledge,axises[i])
PDTFunction.setprimattrib(geo_cell,'Cd',celledge,colors[i])
beginpos = np.array([0.0,0.0,0.0]) + cryst.lattice.matrix[(i+1)%3]*scale + cryst.lattice.matrix[(i+2)%3]*scale
endpos = cryst.lattice.matrix[i]*scale + cryst.lattice.matrix[(i+1)%3]*scale + cryst.lattice.matrix[(i+2)%3]*scale
beginnum = PDTFunction.addpoint(geo_cell,beginpos)
endnum = PDTFunction.addpoint(geo_cell,endpos)
celledge = PDTFunction.addprim(geo_cell,'polyline',[beginnum,endnum])
PDTFunction.setprimattrib(geo_cell,'label',celledge,axises[i])
PDTFunction.setprimattrib(geo_cell,'Cd',celledge,colors[i])
# make super cell to fill unit cell----------------------------------------------------
cryst.make_supercell([2,2,2])
m = cryst.lattice.matrix
geo = PDTGeo()
print("initialize NN")
NN = pmg_env.CrystalNN(distance_cutoffs=None,x_diff_weight=0,porous_adjustment=True)
# build atom inside boundary-----------------------------------------------------------
print("find inside")
inside = []
for i in range(len(cryst)):
f = cryst[i].frac_coords
if f[0] <= 0.5+delta and f[1] <= 0.5+delta and f[2] <= 0.5+delta:
inside.append(i)
p = cryst[i].coords * scale
ptnum = PDTFunction.addpoint(geo, p)
symbol = self.GetSymbol(cryst[i])
PDTFunction.setpointattrib(geo, "symbol", ptnum, symbol)
PDTFunction.setpointattrib(geo, "label", ptnum, cryst[i].label)
PDTFunction.setpointattrib(geo, "Cd", ptnum, self.dprop[symbol][1])
PDTFunction.setpointattrib(geo, "pscale", ptnum, self.dprop[symbol][0])
PDTFunction.setpointgroup(geo, cryst[i].label, ptnum, 1)
labels = geo.pointgroups
# build poly and bond-------------------------------------------------------------------
geo_bond = PDTGeo()
poly_dict = {}
for label in cation_label:
rootconvex = c4d.BaseObject(5140)
rootconvex[c4d.ID_BASELIST_NAME] = label
rootconvex.InsertUnder(rootpoly)
poly_dict[label] = rootconvex
bondarr = np.empty(shape=(0,8))
for i in inside:
print("iterate site: "+str(i))
dicts = NN.get_nn_info(cryst,i)
# print("get NN info: "+str(i))
# begin property
beginpos = cryst[i].coords * scale
beginlabel = cryst[i].label
beginsymbol = self.GetSymbol(cryst[i])
pos = []
for dic in dicts:
# end property
endpos = dic["site"].coords * scale
pos.append(endpos)
endlabel = dic["site"].label
endsymbol = self.GetSymbol(dic["site"])
midpos = (beginpos + endpos) * 0.5
p = dic["site"].coords
f = np.linalg.solve(m.T,p)
outside = f[0] > 0.5+delta or f[1] > 0.5+delta or f[2] > 0.5+delta or f[0] < 0.0 or f[1] < 0.0 or f[2] < 0.0
# print(f,outside)
# 中心是阴离子且配体在外，不创建配体原子和键
if not(charge_dict[cryst[i].label] == "-" and outside):
# 中心是阳离子且配体在外，创建配体原子
if charge_dict[cryst[i].label] == "+" and outside:
# atom
ptnum = PDTFunction.addpoint(geo, endpos)
PDTFunction.setpointattrib(geo, "symbol", ptnum, endsymbol)
PDTFunction.setpointattrib(geo, "label", ptnum, endlabel)
PDTFunction.setpointattrib(geo, "Cd", ptnum, self.dprop[endsymbol][1])
PDTFunction.setpointattrib(geo, "pscale", ptnum, self.dprop[symbol][0])
PDTFunction.setpointgroup(geo, endlabel, ptnum, 1)
# bond
beginnum = PDTFunction.addpoint(geo_bond,beginpos)
midnum = PDTFunction.addpoint(geo_bond,midpos)
endnum = PDTFunction.addpoint(geo_bond,endpos)
bondbegin = PDTFunction.addprim(geo_bond,'polyline',[beginnum,midnum])
PDTFunction.setprimattrib(geo_bond,'label',bondbegin,beginlabel)
PDTFunction.setprimattrib(geo_bond,'Cd',bondbegin,self.dprop[beginsymbol][1])
bondend = PDTFunction.addprim(geo_bond,'polyline',[midnum,endnum])
PDTFunction.setprimattrib(geo_bond,'label',bondend,endlabel)
PDTFunction.setprimattrib(geo_bond,'Cd',bondend,self.dprop[endsymbol][1])
# poly
pos = PDTTranslation.listtoc4d(pos)
if charge_dict[cryst[i].label] == "+" and len(pos)>3:
poly = self.ConvexHull(pos)
poly.SetName(cryst[i].label)
poly[c4d.ID_BASEOBJECT_USECOLOR] = 2
poly[c4d.ID_BASEOBJECT_COLOR] = PDTTranslation.nptoc4d(self.dprop[self.GetSymbol(cryst[i])][1])
poly[c4d.ID_BASEOBJECT_XRAY] = 1
poly.InsertUnder(poly_dict[cryst[i].label])
# clone to a*b*c grid
print("clone cell")
geos = []
geos_bond = []
geos_poly = []
xa, xb, xc = np.meshgrid(np.arange(op[c4d.ID_CIF_A]), np.arange(op[c4d.ID_CIF_B]), np.arange(op[c4d.ID_CIF_C]))
xa = xa.flatten()
xb = xb.flatten()
xc = xc.flatten()
for i in range(xa.size):
t = (m[0]*xa[i] + m[1]*xb[i] + m[2]*xc[i])*scale*0.5
for polynull in rootpoly.GetChildren():
# print(polynull.GetName())
for p in polynull.GetChildren():
newp = p.GetClone(flags=c4d.COPYFLAGS_NONE)
newp[c4d.ID_BASEOBJECT_REL_POSITION] = PDTTranslation.nptoc4d(t)
geos_poly.append(newp)
geos.append(PDTFunction.translate(geo,t))
geos_bond.append(PDTFunction.translate(geo_bond,t))
geo = PDTFunction.merge(geos)
geo_bond = PDTFunction.merge(geos_bond)
for poly in geos_poly:
poly.InsertUnder(poly_dict[poly.GetName()])
# for label, poly in poly_dict.items():
# doc.SetActiveObject(None, c4d.SELECTION_NEW)
# print(poly)
# children = poly.GetChildren()
# for child in children:
# print("set active for ", child.GetName())
# doc.SetActiveObject(child,c4d.SELECTION_ADD)
# skip replicate site
print("remove duplicate site")
arr_atom = np.empty(shape=(0,3))
for pt in geo.points:
arr_atom = np.vstack((arr_atom,pt.P))
arr_atom = arr_atom.astype("int32")
u, atom_ind = np.unique(arr_atom,axis=0,return_index=True)
arr_bond = np.empty(shape=(0,3))
for prim in geo_bond.primitives:
arr_bond = np.vstack((arr_bond,(geo_bond.points[prim.vertices[0].pointnumber].P + geo_bond.points[prim.vertices[1].pointnumber].P)*0.5))
arr_bond = arr_bond.astype("int32")
u, bond_ind = np.unique(arr_bond,axis=0,return_index=True)
# bond
sweep = C4DFunction.CreateBond(geo_bond,"label",bond_ind)
sweep.SetName("bond")
sweep.InsertUnder(self.rootobj)
# atom
rootatom = C4DFunction.CreateAtom(geo,"label",atom_ind)
rootatom.InsertUnder(self.rootobj)
# cell
sweep = C4DFunction.CreateBond(geo_cell,"label")
sweep.SetName("cell")
sweep.InsertUnder(self.rootobj)
self.update = False
self.hasobj = True
op.SetDirty(c4d.DIRTYFLAGS_DESCRIPTION)
if self.hasobj == False:
return None
# Change parameters-------------------------------------------------------------
# read static descriptions
atomrad = op[c4d.ID_CIF_ATOM_RADIUS_SCALE]
seg = op[c4d.ID_CIF_ATOM_SEGMENTS]
bondrad = op[c4d.ID_CIF_BOND_RADIUS]
showbond = op[c4d.ID_CIF_SHOW_BOND]
showpoly = op[c4d.ID_CIF_SHOW_POLY]
showcell = op[c4d.ID_CIF_SHOW_CELL]
# #change parameters of cloner atom
clnnull = self.rootobj.GetDown().GetNext().GetDown().GetNext()
clns = clnnull.GetChildren()
# clns.reverse()
for i in range(len(clns)):
name = self.label_dict[clns[i].GetName()]
ind = self.symbols.index(name)
clns[i][c4d.ID_MG_TRANSFORM_COLOR] = self.parameters[2*ind+1]
clns[i].GetDown()[c4d.PRIM_SPHERE_SUB] = seg
if op[c4d.ID_CIF_BUILD_MODE] == 1:
clns[i].GetDown()[c4d.PRIM_SPHERE_RAD] = 10 * bondrad
else:
clns[i].GetDown()[c4d.PRIM_SPHERE_RAD] = self.parameters[2*ind]*atomrad
# #change parameters of sweep bond
sweepnull = self.rootobj.GetDown().GetNext().GetNext()
sweeps = sweepnull.GetChildren()
# # print(sweeps)
# # sweeps.reverse()
for i in range(len(sweeps)):
name = self.label_dict[sweeps[i].GetName()]
ind = self.symbols.index(name)
sweeps[i].GetDown()[c4d.PRIM_CIRCLE_RADIUS] = 10 * bondrad
sweeps[i][c4d.ID_BASEOBJECT_COLOR] = self.parameters[2*ind+1]
# #change parameters of poly
polynull = self.rootobj.GetDownLast()
polys = polynull.GetChildren()
for poly in polys:
name = self.label_dict[poly.GetName()]
ind = self.symbols.index(name)
for p in poly.GetChildren():
p[c4d.ID_BASEOBJECT_COLOR] = self.parameters[2*ind+1]
#always build bond and poly, but show it if nessary
if showcell == 0:
self.rootobj.GetDown()[c4d.ID_BASEOBJECT_VISIBILITY_EDITOR] = 1 #default is 2, hide is 1, show is 0
self.rootobj.GetDown()[c4d.ID_BASEOBJECT_VISIBILITY_RENDER] = 1
else:
self.rootobj.GetDown()[c4d.ID_BASEOBJECT_VISIBILITY_EDITOR] = 2
self.rootobj.GetDown()[c4d.ID_BASEOBJECT_VISIBILITY_RENDER] = 2
if showbond == 0:
sweepnull[c4d.ID_BASEOBJECT_VISIBILITY_EDITOR] = 1
sweepnull[c4d.ID_BASEOBJECT_VISIBILITY_RENDER] = 1
else:
sweepnull[c4d.ID_BASEOBJECT_VISIBILITY_EDITOR] = 2
sweepnull[c4d.ID_BASEOBJECT_VISIBILITY_RENDER] = 2
if showpoly == 0:
polynull[c4d.ID_BASEOBJECT_VISIBILITY_EDITOR] = 1
polynull[c4d.ID_BASEOBJECT_VISIBILITY_RENDER] = 1
else:
polynull[c4d.ID_BASEOBJECT_VISIBILITY_EDITOR] = 2
polynull[c4d.ID_BASEOBJECT_VISIBILITY_RENDER] = 2
return self.rootobj
# main
if __name__ == "__main__":
# Retrieves the icon path
directory, _ = os.path.split(__file__)
fn = os.path.join(directory, "res", "ocifreader.png")
# Creates a BaseBitmap
bmp = c4d.bitmaps.BaseBitmap()
if bmp is None:
raise MemoryError("Failed to create a BaseBitmap.")
# Init the BaseBitmap with the icon
if bmp.InitWith(fn)[0] != c4d.IMAGERESULT_OK:
raise MemoryError("Failed to initialize the BaseBitmap.")
# Registers the plugin
c4d.plugins.RegisterObjectPlugin(id=PLUGINID,
str=TITLE,
g=CHEM4DCrystal,
description="Ocifreader", #file name without .res
info=c4d.OBJECT_GENERATOR|c4d.OBJECT_USECACHECOLOR,
icon=bmp)