def test_lores2d(phi): from sasModeling.pointsmodelpy import pointsmodelpy from sasModeling.iqPy import iqPy from sasModeling.geoshapespy import geoshapespy #lores model is to hold several geometric objects lm = pointsmodelpy.new_loresmodel(0.1) #generate single geometry shape c = geoshapespy.new_cylinder(10,40) geoshapespy.set_center(c,1,1,1) geoshapespy.set_orientation(c,0,0,0) #add single geometry shape to lores model pointsmodelpy.lores_add(lm,c,3.0) #retrieve the points from lores model for sas calculation vp = pointsmodelpy.new_point3dvec() pointsmodelpy.get_lorespoints(lm,vp) #Calculate I(Q) and P(r) 2D pointsmodelpy.distdistribution_xy(lm,vp) pointsmodelpy.outputPR_xy(lm,"out_xy.pr") iq = iqPy.new_iq(100,0.001, 0.3) pointsmodelpy.calculateIQ_2D(lm,iq,phi) iqPy.OutputIQ(iq, "out_xy.iq")
def test_lores2d(phi): from sasModeling.pointsmodelpy import pointsmodelpy from sasModeling.iqPy import iqPy from sasModeling.geoshapespy import geoshapespy #lores model is to hold several geometric objects lm = pointsmodelpy.new_loresmodel(0.1) #generate single geometry shape c = geoshapespy.new_cylinder(10, 40) geoshapespy.set_center(c, 1, 1, 1) geoshapespy.set_orientation(c, 0, 0, 0) #add single geometry shape to lores model pointsmodelpy.lores_add(lm, c, 3.0) #retrieve the points from lores model for sas calculation vp = pointsmodelpy.new_point3dvec() pointsmodelpy.get_lorespoints(lm, vp) #Calculate I(Q) and P(r) 2D pointsmodelpy.distdistribution_xy(lm, vp) pointsmodelpy.outputPR_xy(lm, "out_xy.pr") iq = iqPy.new_iq(100, 0.001, 0.3) pointsmodelpy.calculateIQ_2D(lm, iq, phi) iqPy.OutputIQ(iq, "out_xy.iq")
def get2d_2(): from math import pi from Numeric import arange,zeros from enthought.util.numerix import Float,zeros from sasModeling.file2array import readfile2array from sasModeling.pointsmodelpy import pointsmodelpy from sasModeling.geoshapespy import geoshapespy lm = pointsmodelpy.new_loresmodel(0.1) cyn = geoshapespy.new_cylinder(5,20) geoshapespy.set_orientation(cyn,0,0,90) pointsmodelpy.lores_add(lm,cyn,1.0) vp = pointsmodelpy.new_point3dvec() pointsmodelpy.get_lorespoints(lm,vp) pointsmodelpy.distdistribution_xy(lm,vp) value_grid = zeros((100,100),Float) width, height = value_grid.shape print(width,height) I = pointsmodelpy.calculateI_Qxy(lm,0.00001,0.000002) print(I) Imax = 0 for i in range(width): for j in range(height): qx = float(i-50)/200.0 qy = float(j-50)/200.0 value_grid[i,j] = pointsmodelpy.calculateI_Qxy(lm,qx,qy) if value_grid[i][j] > Imax: Imax = value_grid[i][j] for i in range(width): for j in range(height): value_grid[i][j] = value_grid[i][j]/Imax value_grid[50,50] = 1 return value_grid
def get2d_2(): from math import pi from Numeric import arange, zeros from enthought.util.numerix import Float, zeros from sasModeling.file2array import readfile2array from sasModeling.pointsmodelpy import pointsmodelpy from sasModeling.geoshapespy import geoshapespy lm = pointsmodelpy.new_loresmodel(0.1) cyn = geoshapespy.new_cylinder(5, 20) geoshapespy.set_orientation(cyn, 0, 0, 90) pointsmodelpy.lores_add(lm, cyn, 1.0) vp = pointsmodelpy.new_point3dvec() pointsmodelpy.get_lorespoints(lm, vp) pointsmodelpy.distdistribution_xy(lm, vp) value_grid = zeros((100, 100), Float) width, height = value_grid.shape print(width, height) I = pointsmodelpy.calculateI_Qxy(lm, 0.00001, 0.000002) print(I) Imax = 0 for i in range(width): for j in range(height): qx = float(i - 50) / 200.0 qy = float(j - 50) / 200.0 value_grid[i, j] = pointsmodelpy.calculateI_Qxy(lm, qx, qy) if value_grid[i][j] > Imax: Imax = value_grid[i][j] for i in range(width): for j in range(height): value_grid[i][j] = value_grid[i][j] / Imax value_grid[50, 50] = 1 return value_grid
iq = iqPy.new_iq(100,0.001, 0.3) # geoshapespy.set_orientation(a,20,40,60) # geoshapespy.set_center(a,0,0,0) lm = pointsmodelpy.new_loresmodel(0.1) # pointsmodelpy.lores_add(lm,a,1.0) # b = geoshapespy.new_sphere(15) # geoshapespy.set_center(b,15,15,15) # pointsmodelpy.lores_add(lm,b,2.0) c = geoshapespy.new_cylinder(10,40) geoshapespy.set_center(c,1,1,1) geoshapespy.set_orientation(c,0,0,0) pointsmodelpy.lores_add(lm,c,3.0) # d = geoshapespy.new_ellipsoid(10,8,6) # geoshapespy.set_center(d,3,3,3) # geoshapespy.set_orientation(c,30,30,30) # pointsmodelpy.lores_add(lm,d,1.0) vp = pointsmodelpy.new_point3dvec() pointsmodelpy.get_lorespoints(lm,vp) pointsmodelpy.outputPDB(lm,vp,"modelpy.pseudo.pdb") print "calculating distance distribution" rmax = pointsmodelpy.get_lores_pr(lm,vp) print "finish calculating get_lores_pr, and rmax is:", rmax pointsmodelpy.outputPR(lm,"testlores.pr")
#a = geoshapespy.new_sphere(20) iq = iqPy.new_iq(100, 0.001, 0.3) # geoshapespy.set_orientation(a,20,40,60) # geoshapespy.set_center(a,0,0,0) lm = pointsmodelpy.new_loresmodel(0.1) # pointsmodelpy.lores_add(lm,a,1.0) # b = geoshapespy.new_sphere(15) # geoshapespy.set_center(b,15,15,15) # pointsmodelpy.lores_add(lm,b,2.0) c = geoshapespy.new_cylinder(10, 40) geoshapespy.set_center(c, 1, 1, 1) geoshapespy.set_orientation(c, 0, 0, 0) pointsmodelpy.lores_add(lm, c, 3.0) # d = geoshapespy.new_ellipsoid(10,8,6) # geoshapespy.set_center(d,3,3,3) # geoshapespy.set_orientation(c,30,30,30) # pointsmodelpy.lores_add(lm,d,1.0) vp = pointsmodelpy.new_point3dvec() pointsmodelpy.get_lorespoints(lm, vp) pointsmodelpy.outputPDB(lm, vp, "modelpy.pseudo.pdb") print("calculating distance distribution") rmax = pointsmodelpy.get_lores_pr(lm, vp) print("finish calculating get_lores_pr, and rmax is:", rmax) pointsmodelpy.outputPR(lm, "testlores.pr")