File: psi_from_ncacn.c

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/* Copyright (C) 2000, 2001 Damir Zucic */

/*=============================================================================

				psi_from_ncacn.c

Purpose:
	Calculate dihedral angle psi,  using N[i], CA[i], C[i] and N[i+1].

Input:
	(1) Pointer to VectorS structure, with N  atom coordinates.
	(2) Pointer to VectorS structure, with CA atom coordinates.
	(3) Pointer to VectorS structure, with C  atom coordinates.
	(4) Pointer to VectorS structure, with N  atom coordinates for the
	    next residue.
	(5) Pointer to ConfigS structure.

Output:
	Return value.

Return value:
	(1) Dihedral angle psi, on success.
	(2) BADDIHEDANGLE on failure.

Notes:
	(1) This should help you to understand  phi and  psi definitions:

	    ........./................
	    | H * - * N              |
	    |        \    phi1 = 180 |
	    |         * CA           |  residue 1
	    |        /    psi1 = 180 |
	    | O * - * C              |
	    |........\...............|
	    |       N * - * H        |
	    |        /    phi2 = 180 |
	    |    CA *                |  residue 2
	    |        \    psi2 = 180 |
	    |       C * - * O        |
	    |......../...............|

========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:=================================================*/

void		VectorProduct_ (VectorS *, VectorS *, VectorS *);
double		AbsoluteValue_ (VectorS *);
double		ScalarProduct_ (VectorS *, VectorS *);

/*======calculate psi from N[i], CA[i], C[i] and N[i+1]:=====================*/

double PsiFromNCACN_ (VectorS *N_vectorSP, VectorS *CA_vectorSP,
		      VectorS *C_vectorSP, VectorS *nextN_vectorSP,
		      ConfigS *configSP)
{
VectorS		CA_N_vectorS, CA_C_vectorS;
VectorS		C_CA_vectorS, C_nextN_vectorS;
double		bond_length_squared;
VectorS		u1S, u2S;
VectorS		v1S, v2S;
double		denom, ratio;
double		alpha, psi;

/* The first pair of auxiliary vectors: */
CA_N_vectorS.x = N_vectorSP->x - CA_vectorSP->x;
CA_N_vectorS.y = N_vectorSP->y - CA_vectorSP->y;
CA_N_vectorS.z = N_vectorSP->z - CA_vectorSP->z;
CA_C_vectorS.x = C_vectorSP->x - CA_vectorSP->x;
CA_C_vectorS.y = C_vectorSP->y - CA_vectorSP->y;
CA_C_vectorS.z = C_vectorSP->z - CA_vectorSP->z;

/* The second pair of auxiliary vectors: */
C_CA_vectorS.x    = CA_vectorSP->x    - C_vectorSP->x;
C_CA_vectorS.y    = CA_vectorSP->y    - C_vectorSP->y;
C_CA_vectorS.z    = CA_vectorSP->z    - C_vectorSP->z;
C_nextN_vectorS.x = nextN_vectorSP->x - C_vectorSP->x;
C_nextN_vectorS.y = nextN_vectorSP->y - C_vectorSP->y;
C_nextN_vectorS.z = nextN_vectorSP->z - C_vectorSP->z;

/* Check the distance between C and nextN: */
bond_length_squared = C_nextN_vectorS.x * C_nextN_vectorS.x +
		      C_nextN_vectorS.y * C_nextN_vectorS.y +
		      C_nextN_vectorS.z * C_nextN_vectorS.z;
if (bond_length_squared < configSP->C_N_min_squared) return BADDIHEDANGLE;
if (bond_length_squared > configSP->C_N_max_squared) return BADDIHEDANGLE;

/* Two vectors perpendicular to  CA_C_vectorS,  mutually orthogonal, */
/* the second in the plane defined by CA_N_vectorS and CA_C_vectorS: */
VectorProduct_ (&u1S, &CA_N_vectorS, &CA_C_vectorS);
VectorProduct_ (&u2S, &u1S, &CA_C_vectorS);

/* Two vectors perpendicular to C_CA_vectorS, mutually orthogonal, the */
/* second in the plane  defined by  C_CA_vectorS and  C_nextN_vectorS: */
VectorProduct_ (&v1S, &C_CA_vectorS, &C_nextN_vectorS);
VectorProduct_ (&v2S, &C_CA_vectorS, &v1S);

/* Calculate the angle alpha, which will be used to calculate psi: */

/* Avoid division by zero: */
denom = AbsoluteValue_ (&u1S) * AbsoluteValue_ (&v1S);
if (denom == 0.0) return BADDIHEDANGLE;

/* Use the scalar product to calculate the cosine of the angle: */
ratio = ScalarProduct_ (&u1S, &v1S) / denom;

/* Arc cosine is very sensitive to floating point errors: */
if (ratio <= -1.0) alpha = 3.1415927;
else if (ratio >= 1.0) alpha = 0.0;
else alpha = acos (ratio);

/* There are two possible solutions; the right one is resolved here: */
if (ScalarProduct_ (&v2S, &u1S) >= 0) psi = alpha;
else psi = -alpha;

/* Return the angle (in radians): */
return psi;
}

/*===========================================================================*/