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NaiveLoopClosingSampling.h
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/*
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* NaiveLoopClosingSampling.h
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*
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* Created on: Jul 31, 2012
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* Author: Yajia
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*/
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#ifndef NAIVELOOPCLOSINGSAMPLING_H_
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#define NAIVELOOPCLOSINGSAMPLING_H_
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#include "PProtein.h"
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#include "RamachandranPlot.h"
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#include "BFactor.h"
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class
Protein_Score
{
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public
:
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PProtein* protein;
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double
score;
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};
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class
CompareProtein_Score
{
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public
:
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bool
operator()(
Protein_Score
& t1,
Protein_Score
& t2);
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};
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class
NaiveLoopClosingSampler
{
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public
:
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NaiveLoopClosingSampler
(PProtein* protein, PProtein* protein_bfactor);
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virtual
~
NaiveLoopClosingSampler
();
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void
sample(
double
time,
int
num_conformation,
int
s,
int
e);
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double
getscore( PProtein* protein);
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static
PProtein* perturb( PProtein* protein,
const
double
time,
const
int
startRes,
const
int
endRes);
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private
:
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BFactor
* bfactor;
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RamachandranPlot
rplot;
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PProtein* protein;
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};
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#endif
/* NAIVELOOPCLOSINGSAMPLING_H_ */
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