ESS_GUIESS_GUI_DocsESS_GUI_batch_fittingESS_GUI_bumps_abstractionESS_GUI_iss1116ESS_GUI_iss879ESS_GUI_iss959ESS_GUI_openclESS_GUI_orderingESS_GUI_sync_sascalccostrafo411magnetic_scattrelease-4.2.2ticket-1009ticket-1094-headlessticket-1242-2d-resolutionticket-1243ticket-1249ticket885unittest-saveload
Last change
on this file since a6ee176 was
d85c194,
checked in by Piotr Rozyczko <piotr.rozyczko@…>, 9 years ago
|
Remaining modules refactored
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-
Property mode set to
100644
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File size:
959 bytes
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Rev | Line | |
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[aa639ea] | 1 | #include "pdb_model.h" |
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| 2 | #include "Point3D.h" |
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| 3 | #include <vector> |
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| 4 | #include <string> |
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| 5 | #include "iq.h" |
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| 6 | |
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| 7 | typedef vector<Point3D> PointsVector; |
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| 8 | |
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| 9 | int main(){ |
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| 10 | |
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| 11 | //Test PDB with adding one normal pdb file |
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| 12 | PointsVector vp; |
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| 13 | IQ iq(100,0.001,0.3); |
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| 14 | |
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| 15 | string name("test.pdb"); |
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| 16 | |
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| 17 | //initialize a PDBModel with a pdb file name |
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| 18 | PDBModel mpdb; |
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| 19 | mpdb.AddPDB(name); |
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| 20 | //parse coordinates in pdb file into a vector |
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| 21 | //of points |
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| 22 | mpdb.GetPoints(vp); |
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| 23 | //output the vector of points into a pseudo pdb |
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| 24 | //file, for testing only |
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| 25 | mpdb.OutputPDB(vp,"testpdb.pdb"); |
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| 26 | mpdb.DistDistribution(vp); |
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| 27 | mpdb.OutputPR("test.pr"); |
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| 28 | mpdb.CalculateIQ(&iq); |
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| 29 | iq.OutputIQ("test.iq"); |
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| 30 | cout << "check test.pr and test.iq files" <<endl; |
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| 31 | |
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| 32 | |
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| 33 | //second test: add second pdb file |
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| 34 | vector<Point3D> vp2; |
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| 35 | string second("test2.pdb"); |
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| 36 | mpdb.AddPDB(second); |
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| 37 | mpdb.GetPoints(vp2); |
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| 38 | mpdb.OutputPDB(vp2,"testpdb2.pdb"); |
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| 39 | cout <<"check whether testpdb2.pdb has 12 points" <<endl; |
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| 40 | |
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| 41 | return 0; |
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| 42 | } |
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