PROFASI
Version 1.5

Root Mean Square Deviation. More...
#include <rmsd.hh>
Public Member Functions  
RMSD ()  
Define an RMSD evaluator.  
double  operator() (Shape &sh1, Shape &sh2, bool sh1incms=false) 
Calculation of RMSD value between two shape objects.  
RMSD compares two Shape objects. One Shape is set as the reference structure. The other is the comparison Shape, which is passed as an argument to the value functions. The root mean square deviation is then defined as the minimum with respect to all possible rotations and translations, of the summed squares of displacements of corresponging points.
RMSD is evaluated using closed form analytic expressions based on Singular Value Decomposition.
Calculates the RMSD between two shape objects. The boolean variable sh1incms tells if the first shape is already in the centre of mass coordinates. If not, it is translated to the centre of mass coordinates during evaluation. If one of the structures is fixed and is used repeatedly for rmsd calculations, repeated translations of that shape to its centre of mass is unnecessary, and can be avoided by passing sh1incms as true. Only the first structure can be fixed.