Changeset d618b5 for molecuilder/src/atom.cpp

Timestamp:

Apr 8, 2009, 11:27:50 AM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

37a050

Parents:

8b05c6

Message:

Lots of bugfixes, some name changes and new functions

BUGFIX:

• molecule::molecule did not initialise IndexNr and ActiveFlag
• molecule::SetNameFromFilename() was missing terminal \0 at end of constructed name
• molecule::CenterInBox() translates and zeros Center
• molecule::CenterEdge() also zeros Center
• molecule::CenterOrigin(): dropped parameter *center as molecule::Center is now used, translated and center then set to zero

Changes:

• molecule::CenterGravity() now is called CenterPeriodic() and just calls DeterminePeriodicCenter with molecule::Center as parameter
• molecule::DetermineCenter() variable is now called center to stop confusion with molecule::Center
• molecule::PrincipalAxisSystem() uses CenterAtVector with DetermineCenterOfGravity()
• molecule::IsEqualToWithinThreshold() now uses molecule::DeterminePeriodicCenter() due to name change
• molecule:SetNameFromFilename() now expects constant *filename

New:

• molecule:CenterAtVector() adds given vector to molecule::Center

(No files)