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/*
Theseus - maximum likelihood superpositioning of macromolecular structures
Copyright (C) 2004-2015 Douglas L. Theobald
This file is part of THESEUS.
THESEUS is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as
published by the Free Software Foundation, either version 3 of
the License, or (at your option) any later version.
THESEUS is distributed in the hope that it will be useful, but
WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public
License along with THESEUS in the file 'COPYING'. If not, see
<http://www.gnu.org/licenses/>.
-/_|:|_|_\-
*/
#ifndef PDBSTATS_SEEN
#define PDBSTATS_SEEN
#include "pdbMalloc.h"
void
CheckVars(CdsArray *cdsA);
void
CalcDf(CdsArray *cdsA);
void
WriteVariance(CdsArray *cdsA, char *outfile_name);
void
WriteTransformations(CdsArray *cdsA, char *outfile_name);
void
WriteResiduals(CdsArray *cdsA, char *outfile_name);
void
Bfacts2PrVars(CdsArray *cdsA, int coord);
double
CalcPRMSD(CdsArray *cdsA);
double
CalcMLRMSD(CdsArray *cdsA);
double
SqrCdsDist(const Cds *cds1, const int atom1,
const Cds *cds2, const int atom2);
double
SqrCdsDistMahal2(const Cds *cds1, const int atom1,
const Cds *cds2, const int atom2,
const double weight);
void
CalcNormResiduals(CdsArray *cdsA);
void
CalcNormResidualsLS(CdsArray *cdsA);
double
FrobTerm(CdsArray *cdsA);
double
CalcMgLogLCov(CdsArray *cdsA);
double
CalcMgLogL(CdsArray *cdsA);
double
CalcMgLogLNu(CdsArray *cdsA);
double
CalcParamNum(CdsArray *cdsA);
void
CalcSampleVar(CdsArray *cdsA);
void
CalcSampleVarNu(CdsArray *cdsA);
double
TrCdsInnerProd(Cds *cds, const int len);
double
TrCdsInnerProdWt(Cds *cds, const int len, const double *w);
double
TrCdsInnerProd2(Cds *cds1, Cds *cds2, const int len);
double
TrCdsInnerProdWt2(Cds *cds1, Cds *cds2, const int len, const double *w);
void
UnbiasMean(CdsArray *scratchA);
void
CalcStats(CdsArray *incdsA);
void
CalcPreStats(CdsArray *cdsA);
#endif
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