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/* Copyright (C) 2006 Damir Zucic */
/*=============================================================================
hyphob_function5.c
Purpose:
Draw the hydrophobicity function F5. The sequence stored to the
main sequence buffer is used to calculate the function value.
Input:
(1) Pointer to the storage where the minimal function value will
be stored.
(2) Pointer to the storage where the maximal function value will
be stored.
(3) Pointer to RuntimeS structure.
Output:
(1) Function F5 calculated and stored.
(2) Return value.
Return value:
(1) Positive on success.
(2) Negative on failure.
Notes:
(1) The function F5 may be modified and used for many purposes.
Originally, it was introduced while searching for the method
which will be suitable for prediction of the porin secondary
structure.
========includes:============================================================*/
#include <stdio.h>
#include <math.h>
#include <X11/Xlib.h>
#include <X11/Xutil.h>
#include <X11/Xos.h>
#include <X11/Xatom.h>
#include "defines.h"
#include "typedefs.h"
/*======function prototypes:=================================================*/
int HyphobFunction1_ (double *, double *, RuntimeS *);
int HyphobFunction2_ (double *, double *, RuntimeS *);
int HyphobFunction3_ (double *, double *, RuntimeS *);
int HyphobFunction4_ (double *, double *, RuntimeS *);
void InitHyphob_ (RuntimeS *);
/*======calculate the hydrophobicity function F5:============================*/
int HyphobFunction5_ (double *f5minP, double *f5maxP, RuntimeS *runtimeSP)
{
int residuesN, residueI; /* Do not use size_t instead of int ! */
int max_length;
char *residue_nameP;
char residue_nameA[RESNAMESIZE];
double f1, f1min, f1max, f1before;
double f2, f2min, f2max, f2before;
double f3, f3min, f3max, f3before;
double f4, f4min, f4max;
double f5;
int windowI, combinedI;
double left_value, central_value, right_value;
double weightA[5] = {1.00, 1.00, 1.00, 1.00, 1.00};
double average_value;
/*------prepare some parameters:---------------------------------------------*/
/* The number of residues in the sequence buffer: */
residuesN = (int) runtimeSP->residuesN;
if (residuesN == 0) return -1;
/* The maximal residue name length: */
max_length = RESNAMESIZE - 1;
/*------initialize (reset) F5:-----------------------------------------------*/
/* Initialize F5: */
for (residueI = 0; residueI < residuesN; residueI++)
{
/* Reset the function F5, it might be initialized before: */
*(runtimeSP->function5P + residueI) = 0.0;
}
/*------calculate the function F1:-------------------------------------------*/
/* Calculate the function F1: */
HyphobFunction1_ (&f1min, &f1max, runtimeSP);
/*------calculate the function F2:-------------------------------------------*/
/* Calculate the function F2: */
HyphobFunction2_ (&f2min, &f2max, runtimeSP);
/*------calculate the function F3:-------------------------------------------*/
/* Calculate the function F3: */
HyphobFunction3_ (&f3min, &f3max, runtimeSP);
/*------calculate the function F4:-------------------------------------------*/
/* Calculate the function F4: */
HyphobFunction4_ (&f4min, &f4max, runtimeSP);
/*------calculate the function F5:-------------------------------------------*/
/* Initialize the extreme values: */
*f5minP = +999999.0;
*f5maxP = -999999.0;
/* Scan the sequence and calculate F5: */
for (residueI = 0; residueI < residuesN; residueI++)
{
/* Prepare the pointer to the residue name: */
residue_nameP = runtimeSP->sequenceP + residueI * max_length;
/* Copy the residue name: */
strncpy (residue_nameA, residue_nameP, max_length);
residue_nameA[max_length] = '\0';
/* Initialize the function value: */
*(runtimeSP->function5P + residueI) = 0.0;
/* Reset default F5 value: */
f5 = 0.0;
/* 20060608.1205: */
/* Copy and use F1 and F3. */
f1 = *(runtimeSP->function1P + residueI);
f3 = *(runtimeSP->function4P + residueI);
f5 = f3 - f1;
/* Scale and store the function value: */
*(runtimeSP->function5P + residueI) = 1.0 * f5;
}
/*------find the extreme values of F5:---------------------------------------*/
/* Find the extreme values of F5: */
for (residueI = 0; residueI < residuesN; residueI++)
{
/* Find extreme values for F5: */
f5 = *(runtimeSP->function5P + residueI);
if (f5 < *f5minP) *f5minP = f5;
if (f5 > *f5maxP) *f5maxP = f5;
}
/*---------------------------------------------------------------------------*/
return 1;
}
/*===========================================================================*/
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