11 proshadePath = cwd +
"/../install/python3";
13 sys.path.append ( proshadePath );
14 import proshade3
as proshade;
18 setUp = proshade.ProSHADE_settings ();
22 setUp.energyLevelDist =
True;
23 setUp.traceSigmaDist =
True;
24 setUp.fullRotFnDist =
True;
27 setUp.enLevelsThreshold = -999.9;
28 setUp.trSigmaThreshold = -999.9;
31 setUp.taskToPerform = proshade.Distances;
34 setUp.databaseName =
"";
35 setUp.volumeTolerance = 0.4;
36 setUp.clearMapData =
False;
40 setUp.htmlReport =
False;
43 if len(sys.argv) != 3:
44 print (
"Usage: python useDatabase.py [dbName] [filename1] to get distances from [filename1] to all files in the database." );
47 setUp.databaseName = str( sys.argv[1] );
48 hlpPyStrVec = proshade.StringList ( 1 );
49 hlpPyStrVec[ 0 ] = str( sys.argv[2] );
52 setUp.structFiles = hlpPyStrVec;
56 runProshade = proshade.ProSHADE ( setUp );
60 crossCorrDists = runProshade.getCrossCorrDists ( );
61 traceSigmaDists = runProshade.getTraceSigmaDists ( );
62 rotationFunctionDists = runProshade.getRotFunctionDists ( );
66 sys.stdout.write (
"ProSHADE module version: " + runProshade.getProSHADEVersion() +
"\n" );
67 sys.stdout.write (
"\n" );
70 if len(crossCorrDists) > 0:
71 ccOut =
"Cross-correlation distances : " +
"%+1.5f" % crossCorrDists[0];
72 for it
in range ( 1, len(crossCorrDists) ):
73 ccOut = ccOut +
"\t" +
"%+1.5f" % crossCorrDists[it];
74 sys.stdout.write ( ccOut +
"\n" );
77 if len(traceSigmaDists) > 0:
78 tsOut =
"Trace sigma distances : " +
"%+1.5f" % traceSigmaDists[0];
79 for it
in range ( 1, len(traceSigmaDists) ):
80 tsOut = tsOut +
"\t" +
"%+1.5f" % traceSigmaDists[it];
81 sys.stdout.write ( tsOut +
"\n" );
84 if len(rotationFunctionDists) > 0:
85 rfOut =
"Rotation function distances : " +
"%+1.5f" % rotationFunctionDists[0];
86 for it
in range ( 1, len(rotationFunctionDists) ):
87 rfOut = rfOut +
"\t" +
"%+1.5f" % rotationFunctionDists[it];
88 sys.stdout.write ( rfOut +
"\n" );