From: Egon W. <e.w...@sc...> - 2007-05-27 13:12:50
|
Hi speleo3, First of all, thanx for the patch! On Wednesday 16 May 2007, sp...@us... wrote: > - distance = p.distance(center); > - if (distance < 0.000000001) { > - // do not rotate atoms which are located in the center of rotation > - } else { > - offsetAngle = GeometryToolsInternalCoordinates.getAngle(p.x - > center.x, p.y - center.y); - p.x = center.x + (Math.sin(angle + > offsetAngle) * distance); > - p.y = center.y - (Math.cos(angle + offsetAngle) * distance); > - } > + double x = p.x - center.x; > + double y = p.y - center.y; > + p.x = x * costheta - y * sintheta + center.x; > + p.y = x * sintheta + y * costheta + center.y; I was wondering, however, why you removed the test to see if the point is in the center of rotation. This seems unrelated to the bug fix, and I added it to workaround another bug (for which I might have failed to write a JUnit test). The following JUnit test may be related to this too: Testcase: testRotate_IAtomContainer_Point2d_double(org.openscience.cdk.test.geometry.GeometryToolsInternalCoordinatesTest): FAILED expected:<-0.9999999999999999> but was:<1.0> junit.framework.AssertionFailedError: expected:<-0.9999999999999999> but was:<1.0> at org.openscience.cdk.test.geometry.GeometryToolsInternalCoordinatesTest.testRotate_IAtomContainer_Point2d_double(GeometryToolsInternalCoordinatesTest.java:125) at sun.reflect.NativeMethodAccessorImpl.invoke0(Native Method) at sun.reflect.NativeMethodAccessorImpl.invoke(NativeMethodAccessorImpl.java:39) at sun.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:25) Can you comment on that too? Egon -- e.w...@sc... Blog: http://chem-bla-ics.blogspot.com/ GPG: 1024D/D6336BA6 |
From: Egon W. <ego...@gm...> - 2007-05-31 09:02:27
|
On Sunday 27 May 2007, Egon Willighagen wrote: > I was wondering, however, why you removed the test to see if the point is > in the center of rotation. This seems unrelated to the bug fix, and I added > it to workaround another bug (for which I might have failed to write a > JUnit test). Filed as #1728829. Egon -- ego...@gm... Blog: http://chem-bla-ics.blogspot.com/ GPG: 1024D/D6336BA6 |