""" pygl/util.py: CCP4MG Molecular Graphics Program Copyright (C) 2001-2005 University of York, CCLRC 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 math import * """ Some simple mathematical helper functions. """ PI = 3.141592653589793238462643 RAD_TO_DEG = 180.0 / PI def calc_cylinder_vertices(v1,v2,size): """ Calculate position equation of line between two points and vertices of cuboid approximation to cylinder. No longer used by MG which uses a C version. """ line = [] line.append(v2[0] - v1[0]) line.append(v2[1] - v1[1]) line.append(v2[2] - v1[2]) zaxis = [0,0,1] a = vcross(line,zaxis) if(a[0]*a[0] + a[1]*a[1] + a[2]*a[2]) < 0.000000001: yaxis = [0,1,0] a = vcross(line,yaxis) if(a[0]*a[0] + a[1]*a[1] + a[2]*a[2]) < 0.000000001: xaxis = [1,0,0] a = vcross(line,xaxis) if(a[0]*a[0] + a[1]*a[1] + a[2]*a[2]) < 0.000000001: print "Error cannot find suitable axis. Coincident points?" a = normalize(a) b = vcross(line,a) c = normalize(a,radius=size) d = normalize(b,radius=size) return c,d,line def calc_line(v1,v2): """ Work out how to align along a particular line. """ x1,y1,z1 = v1[:3] x2,y2,z2 = v2[:3] rx = x2 - x1 ry = y2 - y1 rz = z2 - z1 radius = sqrt(rx*rx + ry*ry + rz*rz) if radius < 0.000000001: vx = x1 vy = y1 vz = z1 else: vx = rx / radius vy = ry / radius vz = rz / radius v1 = [vx, vy, vz] v2 = [0.0, 0.0, 1.0] q = vcross(v1,v2) s = vdot(v1,v2) omega = acos(s) * RAD_TO_DEG return (q,omega,radius) def vcross(v1,v2): """ Vector cross product. For 3d vectors. """ q = [] q.append(v1[1] * v2[2] - v2[1] * v1[2]) q.append(v1[2] * v2[0] - v2[2] * v1[0]) q.append(v1[0] * v2[1] - v2[0] * v1[1]) return q def vdot(v1,v2): """ Vector dot product. """ order1 = len(v1) order2 = len(v2) if order1 != order2: print "Error, trying to find dot product" print "of differet length vectors." return 0.0 s = 0.0 for i in range(order1): s = s + v1[i]*v2[i] return s def normalize(v,radius=1.0): """ Normalize an nD vector """ order = len(v) dsq = 0.0 for i in range(order): dsq = dsq + v[i] *v[i] d = sqrt(dsq) if d < 0.0000000001: print "zero length vector in normalize", v vnew = [] for i in range(order): vnew.append(0.0) return vnew vnew = [] for i in range(order): vnew.append( v[i] * radius / d) return vnew def get_normalize_factor(v): order = len(v) dsq = 0.0 for i in range(order): dsq = dsq + v[i] *v[i] d = sqrt(dsq) if d < 0.0000000001: print "zero length vector in get_normalize_factor" return 0 return 1.0/d def vaddv(v1,v2): v = [] for i in range(len(v1)): if i >= len(v2): add = 0.0 else: add = v2[i] v.append(v1[i]+add) return v def vsubv(v1,v2): v = [] for i in range(len(v1)): if i >= len(v2): add = 0.0 else: add = v2[i] v.append(v1[i]-add) return v def matrixXvector(matrix,vector): while len(matrix) > len(vector): vector.append(0.0) result = [0,0,0,0] for i in range(len(vector)): for j in range(len(matrix)): result[i] = result[i] + vector[j] * matrix[i][j] return result def buildmatrix(M,n,m): import point_funcs matrix = point_funcs.doublea(n*m) for i in range(n): for j in range(m): matrix[i*n+j]=M[i][j] return matrix def define_plane(vertices): """ Given three points in 3D space it returns A,B,C,D in the plane equation Ax+By+Cz+D=0 """ x1,y1,z1 = vertices[0][:3] x2,y2,z2 = vertices[1][:3] x3,y3,z3 = vertices[2][:3] A = y1 * (z2 - z3) + y2 * (z3 - z1) + y3 * (z1 - z2) B = z1 * (x2 - x3) + z2 * (x3 - x1) + z3 * (x1 - x2) C = x1 * (y2 - y3) + x2 * (y3 - y1) + x3 * (y1 - y2) D = -(x1 * (y2 * z3 - y3 * z2) + x2 * (y3 * z1 - y1 * z3) + x3 * (y1 * z2 - y2 * z1)) return (A,B,C,D) def line_plane_intersection(plane,line): """ Calculate the point where plane and line intersect. """ p0 = line[0]; p1 = line[1] a = plane[0]; b = plane[1]; c = plane[2]; d = plane[3]; num = a*p0[0] + b*p0[1] + c*p0[2] + d den = a*(p0[0]-p1[0]) + b*(p0[1]-p1[1]) + c*(p0[2]-p1[2]) if abs(den) < 0.0000000001: print "Error: Line parallel with plane in intersection" return (0,0,0) u = float(num)/float(den) p = [] p.append(p0[0] + u*(p1[0]-p0[0])) p.append(p0[1] + u*(p1[1]-p0[1])) p.append(p0[2] + u*(p1[2]-p0[2])) return p def find_points_on_plane(plane): """ Find three (totally arbitrary!) points on a plane. """ p0 = line_plane_intersection(plane,[(0,0,0),plane[:3]]) xaxis = (1.0,0.0,0.0); yaxis = (0.0,1.0,0.0); zaxis = (0.0,0.0,1.0) ax = acos(vdot(normalize(plane[:3]),xaxis)) ay = acos(vdot(normalize(plane[:3]),yaxis)) az = acos(vdot(normalize(plane[:3]),zaxis)) if ax > pi: ax = 2*pi - ax if ay > pi: ay = 2*pi - ay if az > pi: az = 2*pi - az if ax > pi*0.5: ax = pi - ax if ay > pi*0.5: ay = pi - ay if az > pi*0.5: az = pi - az maxa = ax axis = xaxis[:] if ay > maxa: maxa = ay axis = yaxis[:] if az > maxa: maxa = az axis = zaxis[:] v = vcross(normalize(plane[:3]),axis) p1 = [] p1.append(p0[0]+v[0]) p1.append(p0[1]+v[1]) p1.append(p0[2]+v[2]) v = vcross(normalize(plane[:3]),v) p2 = [] p2.append(p0[0]+v[0]) p2.append(p0[1]+v[1]) p2.append(p0[2]+v[2]) """ Now some tests ... """ new_plane = define_plane([p0,p1,p2]) opfac = get_normalize_factor(plane[:3]) npfac = get_normalize_factor(new_plane[:3]) if abs(plane[0]*opfac > 0.0000000001): if abs(plane[1]*opfac > 0.0000000001): if abs(((plane[0]*opfac)/(new_plane[0]*npfac))/((plane[1]*opfac)/(new_plane[1]*npfac))) < 0.9: print "Error finding plane points" if abs(plane[2]*opfac > 0.0000000001): if abs(((plane[0]*opfac)/(new_plane[0]*npfac))/((plane[2]*opfac)/(new_plane[2]*npfac))) < 0.9: print "Error finding plane points" if abs(plane[1]*opfac > 0.0000000001): if abs(plane[2]*opfac > 0.0000000001): if abs(((plane[0]*opfac)/(new_plane[0]*npfac))/((plane[2]*opfac)/(new_plane[2]*npfac))) < 0.9: print "Error finding plane points" if opfac/npfac < 0.0: return (p1,p0,p2) else: return (p0,p1,p2)