ESS_GUIESS_GUI_DocsESS_GUI_batch_fittingESS_GUI_bumps_abstractionESS_GUI_iss1116ESS_GUI_iss879ESS_GUI_iss959ESS_GUI_openclESS_GUI_orderingESS_GUI_sync_sascalc
Last change
on this file since 90d389d was
d85c194,
checked in by Piotr Rozyczko <piotr.rozyczko@…>, 9 years ago
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Remaining modules refactored
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-
Property mode set to
100644
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File size:
959 bytes
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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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