""" python/ui/MapPlane.py: CCP4MG Molecular Graphics Program Copyright (C) 2001-2008 University of York, CCLRC Copyright (C) 2009-2010 University of York This library is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License version 3, modified in accordance with the provisions of the license to address the requirements of UK law. You should have received a copy of the modified GNU Lesser General Public License along with this library. If not, copies may be downloaded from http://www.ccp4.ac.uk/ccp4license.php This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. """ from mmut import getPCAtom import map, pygl_coord from global_definitions import * class MapPlane: plane_mode_menu = ['through selected atoms','parallel to crystal face','specifying plane'] plane_mode_alias = ['selection','crystal_face','plane'] selection_mode_menu = ['all atoms', 'atom 1 & atom 2', 'atom 1 & atom 3', 'atom 2 & atom 3', '1, perpendicular 2->3', '1, parallel 2->3', '2, perpendicular 1->3', '2, parallel 1->3', '3, perpendicular 1->2', '3, parallel 1->2'] selection_mode_alias = ['thru_all', 'thru_12', 'thru_13', 'thru_23', 'thru_1_perp_23', 'thru_1_paral_23', 'thru_2_perp_13', 'thru_2_paral_13', 'thru_3_perp_12', 'thru_3_paral_12'] faces_alias_menu = ['AB','AC','BC'] faces_menu = [' ab face',' ac face',' bc face'] initialisation = { 'plane_mode' : 'plane', 'selection_mode' :'thru_all', 'selection1' : [], 'selection2' : [], 'selection3' : [], 'specify_plane_A' : 1, 'specify_plane_B' : 0, 'specify_plane_C' : 0, 'specify_plane_D' : 0, 'crystal' : '', 'crystal_face' : 'AB', 'contour_spacing' : 1.0, 'set_camera' : 0, 'raise_plane' : 0.0 } initialisation_order = ['plane_mode', 'selection_mode','MolData','selection1', 'selection2','selection3','specify_plane_A', 'specify_plane_B','specify_plane_C' , 'specify_plane_D','crystal','crystal_face','contour_spacing','raise_plane' ] absolute_contour_spacing = 1.0 sigma_contour_spacing = 0.25 def __init__(self,params={}): for key,value in MapPlane.initialisation.items(): setattr(self,key,value) self.set_params(params) self.update_plane() def set_params(self,params): for key,value in params.items(): if MapPlane.initialisation.has_key(key): setattr(self,key,value) def params(self,all=1): #print "params",self.plane_definition pars = {} if all: for key in MapPlane.initialisation.keys(): pars[key] = getattr(self,key) else: for key,deft in MapPlane.initialisation.items(): value = getattr(self,key) if deft != value: pars[key] = value return pars def update_plane(self): import pygl_coord plane = None if self.plane_mode == 'plane': plane = pygl_coord.Plane(self.specify_plane_A,self.specify_plane_B,self.specify_plane_C,self.specify_plane_D) plane.Normalize() orig_D = plane.get_D() new_D = orig_D + self.raise_plane plane.set_D(new_D) #print plane.get_A(),plane.get_B(),plane.get_C(),plane.get_D() elif self.plane_mode == "selection": #print "Through atoms" cart1 = None cart2 = None cart3 = None # selection is [MolData.name,atomCID] if self.selection1: molobj = get_dataobj(self.selection1[0]) if molobj: atm_ptr = molobj[0].interpretAtomID(molobj[0],self.selection1[1]) if atm_ptr: cart1 = pygl_coord.Cartesian(atm_ptr.x,atm_ptr.y,atm_ptr.z) if self.selection2: molobj = get_dataobj(self.selection2[0]) if molobj: atm_ptr = molobj[0].interpretAtomID(molobj[0],self.selection2[1]) if atm_ptr: cart2 = pygl_coord.Cartesian(atm_ptr.x,atm_ptr.y,atm_ptr.z) if self.selection3: molobj = get_dataobj(self.selection3[0]) if molobj: atm_ptr = molobj[0].interpretAtomID(molobj[0],self.selection3[1]) if atm_ptr: cart3 = pygl_coord.Cartesian(atm_ptr.x,atm_ptr.y,atm_ptr.z) #print "MapSlice.draw cart",cart1,cart2,cart3 if self.selection_mode == 'thru_all': pass elif self.selection_mode == 'thru_12': cross = pygl_coord.Cartesian.CrossProduct(cart1-cart3,cart2-cart3) cart3 = cart1 + cross elif self.selection_mode == 'thru_13': cross = pygl_coord.Cartesian.CrossProduct(cart1-cart2,cart3-cart2) cart2 = cart1 + cross elif self.selection_mode == 'thru_23': cross = pygl_coord.Cartesian.CrossProduct(cart2-cart1,cart3-cart1) cart1 = cart2 + cross elif self.selection_mode =='thru_1_perp_23': up = pygl_coord.Cartesian.CrossProduct(cart1-cart2,cart1-cart3) up.normalize() forward = cart1-pygl_coord.Cartesian.MidPoint(cart2,cart3) forward.normalize() right = pygl_coord.Cartesian.CrossProduct(up,forward) cart2 = cart1 + up cart3 = cart1 + forward elif self.selection_mode == 'thru_1_paral_23': up = pygl_coord.Cartesian.CrossProduct(cart1-cart2,cart1-cart3) up.normalize() forward = cart1-pygl_coord.Cartesian.MidPoint(cart2,cart3) forward.normalize() right = pygl_coord.Cartesian.CrossProduct(up,forward) cart2 = cart1 + up cart3 = cart1 + right elif self.selection_mode =='thru_2_perp_13': up = pygl_coord.Cartesian.CrossProduct(cart2-cart1,cart2-cart3) up.normalize() forward = cart2-pygl_coord.Cartesian.MidPoint(cart1,cart3) forward.normalize() right = pygl_coord.Cartesian.CrossProduct(up,forward) cart1 = cart2 + up cart3 = cart2 + forward elif self.selection_mode == 'thru_2_paral_13': up = pygl_coord.Cartesian.CrossProduct(cart2-cart1,cart2-cart3) up.normalize() forward = cart2-pygl_coord.Cartesian.MidPoint(cart1,cart3) forward.normalize() right = pygl_coord.Cartesian.CrossProduct(up,forward) cart1 = cart2 + up cart3 = cart2 + right elif self.selection_mode == 'thru_3_perp_12': up = pygl_coord.Cartesian.CrossProduct(cart3-cart2,cart3-cart1) up.normalize() forward = cart3-pygl_coord.Cartesian.MidPoint(cart1,cart2) forward.normalize() right = pygl_coord.Cartesian.CrossProduct(up,forward) cart1 = cart3 + up cart2 = cart3 + forward elif self.selection_mode == 'thru_3_paral_12': up = pygl_coord.Cartesian.CrossProduct(cart3-cart2,cart3-cart1) up.normalize() forward = cart3-pygl_coord.Cartesian.MidPoint(cart1,cart2) forward.normalize() right = pygl_coord.Cartesian.CrossProduct(up,forward) cart1 = cart3 + up cart2 = cart3 + right plane = pygl_coord.Plane(cart1,cart2,cart3) plane.Normalize() orig_D = plane.get_D() new_D = orig_D + self.raise_plane plane.set_D(new_D) #print plane.get_A(),plane.get_B(),plane.get_C(),plane.get_D() elif self.plane_mode == 'crystal_face': face_map = { 'ab' : 'C', 'ac' : 'B', 'bc': 'A' } dataobj = get_dataobj(self.crystal) #print "crystal_face mode",self.crystal,dataobj if dataobj: obj_list = dataobj[0].get_dispobj() q = None ii = 0 while (not q) and ii1.0e-6) : angle = math.acos(abs(plane.get_C())) if plane.get_C()>0.0: angle = -angle rotquat = pygl_coord.Quat(cross.get_x(),cross.get_y(),cross.get_z(),1,-angle*180.0/math.pi); MAINWINDOW().glWidget.setQuat(rotquat) else: rotquat = pygl_coord.Quat(0.0,0.0,0.0,0) MAINWINDOW().glWidget.setQuat(rotquat) #------------------------------------------------------------------ def plane_movie_interpolation(self,initial_status=[],final_status=[], \ fraction=0.0,step=0,**keywords): #------------------------------------------------------------------ # it would be nice if this did something to move plane in movies pass