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/* Copyright (C) 2001 Damir Zucic */
/*=============================================================================
edit_phi.c
Purpose:
Edit phi angle. If edit_single_bondF is zero, edit phi for every
selected residue in the specified macromolecular complex. If the
flag edit_single_bondF is different from zero, edit only the phi
angle for the bond specified by the given atomic array indices.
A residue is treated as selected if the first atom of this
residue is selected. For protein residues, this is typically N
atom (nitrogen).
Input:
(1) Pointer to MolComplexS structure.
(2) Pointer to RuntimeS structure.
(3) Pointer to ConfigS structure.
(4) Rotation angle.
Output:
(1) Phi angle changed for chosen residue(s).
(2) Return value.
Return value:
(1) Positive always (trivial).
========includes:============================================================*/
#include <stdio.h>
#include <string.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 ExtractNCA_ (VectorS *, VectorS *, AtomS *, size_t, size_t);
int RotateAtom_ (AtomS *, VectorS *, VectorS *, double);
int DihedralAngles_ (MolComplexS *, ConfigS *);
/*======change phi angle for selected residues:==============================*/
int EditPhi_ (MolComplexS *mol_complexSP,
RuntimeS *runtimeSP, ConfigS *configSP,
double delta_phi)
{
int residuesN, residueI;
size_t atomsN;
ResidueS *residueSP;
size_t atom_startI, atom_endI, atomI;
AtomS *atomSP;
int n;
static VectorS N_vectorS, CA_vectorS;
/* Copy the number of residues in the current complex: */
residuesN = mol_complexSP->residuesN;
/* Copy the number of atoms in the current complex: */
atomsN = mol_complexSP->atomsN;
/* Scan residues: */
for (residueI = 0; residueI < residuesN; residueI++)
{
/* Pointer to the current residue: */
residueSP = mol_complexSP->residueSP + residueI;
/* Prepare the atomic index range: */
atom_startI = residueSP->residue_startI;
atom_endI = residueSP->residue_endI;
/* Pointer to the first atom: */
atomSP = mol_complexSP->atomSP + atom_startI;
/* Check the edit_single_bondF flag. If this flag is equal */
/* to zero, the current selection should be taken into */
/* account. Otherwise, the selection should be ignored. */
/* Editing of a single phi angle requested: */
if (runtimeSP->edit_single_bondF)
{
/* Check the array indices of N and CA: */
if ((runtimeSP->atom1_arrayI < atom_startI) ||
(runtimeSP->atom1_arrayI > atom_endI) ||
(runtimeSP->atom2_arrayI < atom_startI) ||
(runtimeSP->atom2_arrayI > atom_endI))
{
continue;
}
}
/* Editing of phi angles for all selected residues requested: */
else
{
/* If the first atom of the current residue is */
/* not selected, the residue is not selected: */
if (atomSP->selectedF == 0) continue;
}
/* Extract N and CA coordinates: */
n = ExtractNCA_ (&N_vectorS, &CA_vectorS,
mol_complexSP->atomSP, atom_startI, atom_endI);
if (n < 2) continue;
/* Change the phi angle: */
for (atomI = atom_startI; atomI <= atom_endI; atomI++)
{
/* Pointer to the current atom: */
atomSP = mol_complexSP->atomSP + atomI;
/* Do not rotate H, N and CA: */
if ((strcmp (atomSP->raw_atomS.pure_atom_nameA, "H") == 0) ||
(strcmp (atomSP->raw_atomS.pure_atom_nameA, "N") == 0) ||
(strcmp (atomSP->raw_atomS.pure_atom_nameA, "CA") == 0))
{
continue;
}
/* Rotate the current atom about N-CA bond: */
RotateAtom_ (atomSP, &N_vectorS, &CA_vectorS, delta_phi);
}
/* Rotate all atoms after the current residue about N-CA bond: */
for (atomI = atom_endI + 1; atomI < atomsN; atomI++)
{
/* Pointer to the current atom: */
atomSP = mol_complexSP->atomSP + atomI;
/* Rotate atom: */
RotateAtom_ (atomSP, &N_vectorS, &CA_vectorS, delta_phi);
}
}
/* Update dihedral angles and cis-trans flags: */
DihedralAngles_ (mol_complexSP, configSP);
/* Return positive value (trivial): */
return 1;
}
/*===========================================================================*/
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