| 1 | from __future__ import print_function |
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| 2 | |
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| 3 | from sasModeling.pointsmodelpy import pointsmodelpy |
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| 4 | from sasModeling.iqPy import iqPy |
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| 5 | from sasModeling.geoshapespy import geoshapespy |
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| 6 | |
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| 7 | |
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| 8 | #First testing: a normal case, a lores model holds a sphere |
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| 9 | #and a pdbmodel holds one pdb file. and merged into a complex |
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| 10 | #model, then perform calculation |
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| 11 | def test_complex(): |
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| 12 | p = pointsmodelpy.new_pdbmodel() |
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| 13 | pointsmodelpy.pdbmodel_add(p,"ff0.pdb") |
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| 14 | |
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| 15 | vp = pointsmodelpy.new_point3dvec() |
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| 16 | pointsmodelpy.get_pdbpoints(p,vp); |
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| 17 | |
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| 18 | pointsmodelpy.get_pdb_pr(p,vp) |
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| 19 | pointsmodelpy.save_pdb_pr(p,"testcomplex.pr") |
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| 20 | |
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| 21 | iq = iqPy.new_iq(100,0.001, 0.3) |
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| 22 | pointsmodelpy.get_pdb_iq(p,iq) |
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| 23 | |
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| 24 | iqPy.OutputIQ(iq,"testcomplex.iq") |
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| 25 | |
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| 26 | a = geoshapespy.new_sphere(10) |
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| 27 | lm = pointsmodelpy.new_loresmodel(0.1) |
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| 28 | pointsmodelpy.lores_add(lm,a,1.0) |
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| 29 | |
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| 30 | vpcomplex = pointsmodelpy.new_point3dvec(); |
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| 31 | complex = pointsmodelpy.new_complexmodel() |
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| 32 | pointsmodelpy.complexmodel_add(complex,p,"PDB"); |
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| 33 | pointsmodelpy.complexmodel_add(complex,lm,"LORES"); |
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| 34 | |
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| 35 | pointsmodelpy.get_complexpoints(complex,vpcomplex); |
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| 36 | pointsmodelpy.get_complex_pr(complex,vpcomplex); |
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| 37 | pointsmodelpy.save_complex_pr(complex,"testcomplex1.pr"); |
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| 38 | |
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| 39 | iqcomplex = iqPy.new_iq(100,0.001, 0.3) |
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| 40 | pointsmodelpy.get_complex_iq(complex,iqcomplex); |
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| 41 | |
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| 42 | iqPy.OutputIQ(iq,"testcomplex1.iq") |
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| 43 | |
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| 44 | #testing 2, insert one pdbmodel and one empty loresmodel |
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| 45 | def test_complex2(): |
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| 46 | pdb = pointsmodelpy.new_pdbmodel() |
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| 47 | pointsmodelpy.pdbmodel_add(pdb,"ff0.pdb") |
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| 48 | |
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| 49 | lores = pointsmodelpy.new_loresmodel(0.1) |
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| 50 | |
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| 51 | complex = pointsmodelpy.new_complexmodel() |
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| 52 | pointsmodelpy.complexmodel_add(complex,pdb,"PDB"); |
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| 53 | pointsmodelpy.complexmodel_add(complex,lores,"LORES") |
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| 54 | |
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| 55 | points = pointsmodelpy.new_point3dvec() |
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| 56 | pointsmodelpy.get_complexpoints(complex,points) |
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| 57 | |
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| 58 | pointsmodelpy.get_complex_pr(complex,points); |
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| 59 | pointsmodelpy.save_complex_pr(complex,"testcomplex2.pr") |
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| 60 | |
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| 61 | iqcomplex = iqPy.new_iq(100,0.001, 0.3) |
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| 62 | pointsmodelpy.get_complex_iq(complex,iqcomplex) |
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| 63 | |
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| 64 | iqPy.OutputIQ(iqcomplex,"testcomplex2.iq") |
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| 65 | |
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| 66 | print("p(r) is saved in testcomplex2.pr") |
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| 67 | print("I(Q) is saved in testcomplex2.iq") |
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| 68 | print("pass") |
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| 69 | |
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| 70 | #testing 3, insert one empty pdbmodel and one loresmodel |
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| 71 | def test_complex3(): |
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| 72 | pdb = pointsmodelpy.new_pdbmodel() |
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| 73 | |
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| 74 | lores = pointsmodelpy.new_loresmodel(0.1) |
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| 75 | sph = geoshapespy.new_sphere(10) |
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| 76 | pointsmodelpy.lores_add(lores,sph,1.0) |
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| 77 | |
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| 78 | complex = pointsmodelpy.new_complexmodel() |
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| 79 | pointsmodelpy.complexmodel_add(complex,pdb,"PDB"); |
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| 80 | pointsmodelpy.complexmodel_add(complex,lores,"LORES") |
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| 81 | |
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| 82 | points = pointsmodelpy.new_point3dvec() |
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| 83 | pointsmodelpy.get_complexpoints(complex,points) |
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| 84 | |
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| 85 | pointsmodelpy.get_complex_pr(complex,points); |
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| 86 | pointsmodelpy.save_complex_pr(complex,"testcomplex3.pr") |
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| 87 | |
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| 88 | iqcomplex = iqPy.new_iq(100,0.001, 0.3) |
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| 89 | pointsmodelpy.get_complex_iq(complex,iqcomplex) |
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| 90 | |
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| 91 | iqPy.OutputIQ(iqcomplex,"testcomplex3.iq") |
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| 92 | |
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| 93 | print("p(r) is saved in testcomplex3.pr") |
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| 94 | print("I(Q) is saved in testcomplex3.iq") |
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| 95 | print("pass") |
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| 96 | |
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| 97 | # Test 2D complex model |
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| 98 | def test_complex4(): |
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| 99 | |
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| 100 | |
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| 101 | a = geoshapespy.new_sphere(10) |
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| 102 | lm = pointsmodelpy.new_loresmodel(0.1) |
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| 103 | pointsmodelpy.lores_add(lm,a,1.0) |
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| 104 | |
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| 105 | vpcomplex = pointsmodelpy.new_point3dvec(); |
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| 106 | complex = pointsmodelpy.new_complexmodel() |
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| 107 | pointsmodelpy.complexmodel_add(complex,lm,"LORES"); |
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| 108 | |
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| 109 | pointsmodelpy.get_complexpoints(complex,vpcomplex); |
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| 110 | |
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| 111 | print(pointsmodelpy.get_complex_iq_2D(complex,vpcomplex,0.1,0.1)); |
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| 112 | print(pointsmodelpy.get_complex_iq_2D(complex,vpcomplex,0.01,0.1)); |
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| 113 | |
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| 114 | |
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| 115 | if __name__ == "__main__": |
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| 116 | #print "test 1, adding one nonempty loresmodel and one nonempty pdbmodel to complex model" |
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| 117 | #test_complex() |
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| 118 | #print "test 2, adding a nonempty pdbmodel, and adding an empty loresmodel" |
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| 119 | #test_complex2() |
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| 120 | #print "test 3, adding an empty pdbmodel, and adding a nonempty loresmodel" |
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| 121 | #test_complex3() |
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| 122 | test_complex4() |
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