#include <POptimize.h>
Public Member Functions | |
POptimize (vector< PProtein * > loops, vector< vector< CDof > > Dofs) | |
OptimalSol | OptimizeNullSpace (FunctFunctor *FunctToOptimize) |
OptimalSol | Optimize (FunctFunctor *FunctToOptimize, DerivFunctor *DerivOfFunct) |
OptimalSol | OptimizeNullSpace (FunctFunctor *FunctToOptimize, vector< double > InitC) |
OptimalSol | Optimize (FunctFunctor *FunctToOptimize, DerivFunctor *DerivOfFunct, vector< double > InitC) |
Constructs a new POptimize
with specified loops
and Dofs
of the loops. The optimization will be carried over the Dofs
of the loops
.
OptimalSol POptimize::OptimizeNullSpace | ( | FunctFunctor * | FunctToOptimize | ) |
Returns OptimalSol
corresponding to loops
after optimizing specified functor FunctToOptimize
. Numerical derivatives are calculated and projected on to the null space.
OptimalSol POptimize::Optimize | ( | FunctFunctor * | FunctToOptimize, | |
DerivFunctor * | DerivOfFunct | |||
) |
Returns OptimalSol
corresponding to loops
after optimizing specified functor FunctToOptimize
with specified derivative functor DerviOfFunct
.
OptimalSol POptimize::OptimizeNullSpace | ( | FunctFunctor * | FunctToOptimize, | |
vector< double > | InitC | |||
) |
Returns OptimalSol
corresponding to loops
after optimizing specified functor FunctToOptimize
. Numerical derivatives are calculated and projected on to the null space.In this method, one can specify the initial values of the non-DOF variables in InitC
.
OptimalSol POptimize::Optimize | ( | FunctFunctor * | FunctToOptimize, | |
DerivFunctor * | DerivOfFunct, | |||
vector< double > | InitC | |||
) |
Returns OptimalSol
corresponding to loops
after optimizing specified functor FunctToOptimize
with specified derivative functor DerviOfFunct
.In this method, one can specify the initial values of the non-DOF variables in InitC
.