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big step in moving away from siMath; add more tests

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This commit is contained in:
Greg Landrum
2013-11-17 07:34:37 +01:00
parent 6423a5965f
commit fd1e8666f2
15 changed files with 9662 additions and 543 deletions
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4
Code/Shape/solutionInfo.cpp
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@@ -36,12 +36,10 @@ SolutionInfo::SolutionInfo(void)
:refName("")
, refAtomVolume(0.0)
, refCenter(0, 0, 0)
, refRotation(3, 3, 0)
, dbName("")
, dbAtomVolume(0.0)
, dbMol()
, dbCenter(0, 0, 0)
, dbRotation(3, 3, 0)
, atomOverlap(0.0)
, score(0.0)
, rotor(4, 0.0)
@@ -62,7 +60,7 @@ updateSolutionInfo(SolutionInfo & s, AlignmentInfo & res, double score,
{
s.dbAtomVolume = gv.overlap;
s.dbCenter = gv.centroid;
s.dbRotation = gv.rotation;
memcpy(static_cast<void *>(s.dbRotation),static_cast<void *>(gv.rotation), 3*3*sizeof(double));
s.atomOverlap = res.overlap;
s.score = score;
s.rotor = res.rotor;