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/* Copyright (C) 2000-2002 Damir Zucic */
/*=============================================================================
rotate.c
Purpose:
Rotate all caught macromolecular complexes or edit default complex.
Input:
(1) Pointer to MolComplexS structure, with macromolecular complexes.
(2) Number of macromolecular complexes.
(3) Pointer to RuntimeS structure.
(4) Pointer to ConfigS structure.
(5) Rotation angle.
(6) Rotation axis identifier (1 = x, 2 = y, 3 = z).
Output:
(1) Atoms rotated in all caught macromolecular complexes.
Return value:
(1) Edit mode index (positive or zero) on success.
(2) Negative on failure.
========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 EditPhi_ (MolComplexS *, RuntimeS *, ConfigS *, double);
int EditPsi_ (MolComplexS *, RuntimeS *, ConfigS *, double);
int EditOmega_ (MolComplexS *, RuntimeS *, ConfigS *, double);
int EditBond_ (MolComplexS *, int, RuntimeS *, ConfigS *, double);
int EditChi1_ (MolComplexS *, RuntimeS *, ConfigS *, double);
int EditChi2_ (MolComplexS *, RuntimeS *, ConfigS *, double);
int PrepareStereoData_ (MolComplexS *, ConfigS *);
void RotatePlane_ (MolComplexS *, ConfigS *, double, int);
void RotateMembrane_ (MolComplexS *, ConfigS *, double, int);
/*======rotate all caught macromol. complexes:===============================*/
int Rotate_ (MolComplexS *mol_complexSP, int mol_complexesN,
RuntimeS *runtimeSP, ConfigS *configSP,
double rotation_angle, int axisID)
{
MolComplexS *curr_mol_complexSP;
int edit_modeI;
int mol_complexI;
double cos_angle, sin_angle;
size_t atomsN, atomI;
AtomS *curr_atomSP;
double x0, y0, z0, x, y, z, x_new = 0.0, y_new = 0.0, z_new = 0.0;
/* Pointer to default macromolecular complex: */
curr_mol_complexSP = mol_complexSP + runtimeSP->default_complexI;
/* Copy the edit mode index: */
edit_modeI = runtimeSP->edit_modeI;
/* Check the axis identifier and edit mode index. */
/* If axisID is three and edit_modeI is two, three, four or */
/* six, edit phi, psi, omega or selected side chain bond: */
if ((axisID == 3) &&
((edit_modeI == 2) || (edit_modeI == 3) ||
(edit_modeI == 4) || (edit_modeI == 6)))
{
/* Edit phi: */
if (edit_modeI == 2)
{
EditPhi_ (curr_mol_complexSP,
runtimeSP, configSP,
rotation_angle);
}
/* Edit psi: */
else if (edit_modeI == 3)
{
EditPsi_ (curr_mol_complexSP,
runtimeSP, configSP,
rotation_angle);
}
/* Edit omega: */
else if (edit_modeI == 4)
{
EditOmega_ (curr_mol_complexSP,
runtimeSP, configSP,
rotation_angle);
}
/* Edit some other bond (side chain): */
else if (edit_modeI == 6)
{
EditBond_ (curr_mol_complexSP,
runtimeSP->default_complexI,
runtimeSP, configSP,
rotation_angle);
}
/* Prepare the stereo data, update one */
/* flag and return the edit mode index: */
/* Prepare stereo data, if required: */
if (configSP->stereoF)
{
PrepareStereoData_ (curr_mol_complexSP, configSP);
}
/* Set the position_changedF: */
curr_mol_complexSP->position_changedF = 1;
/* Return the edit mode index: */
return edit_modeI;
}
/* If axis identifier is two and edit_modeI is five, edit phi: */
else if ((axisID == 2) && (edit_modeI == 5))
{
/* Edit phi: */
rotation_angle *= -1;
EditPhi_ (curr_mol_complexSP, runtimeSP, configSP, rotation_angle);
/* Prepare the stereo data, update one */
/* flag and return the edit mode index: */
/* Prepare stereo data, if required: */
if (configSP->stereoF)
{
PrepareStereoData_ (curr_mol_complexSP, configSP);
}
/* Set the position_changedF: */
curr_mol_complexSP->position_changedF = 1;
/* Return the edit mode index: */
return edit_modeI;
}
/* If axis identifier is two and edit_modeI is seven, edit chi1: */
else if ((axisID == 2) && (edit_modeI == 7))
{
/* Edit chi1: */
rotation_angle *= -1;
EditChi1_ (curr_mol_complexSP, runtimeSP, configSP, rotation_angle);
/* Prepare the stereo data, update one */
/* flag and return the edit mode index: */
/* Prepare stereo data, if required: */
if (configSP->stereoF)
{
PrepareStereoData_ (curr_mol_complexSP, configSP);
}
/* Set the position_changedF: */
curr_mol_complexSP->position_changedF = 1;
/* Return the edit mode index: */
return edit_modeI;
}
/* If axis identifier is one and edit_modeI is five, edit psi: */
else if ((axisID == 1) && (edit_modeI == 5))
{
/* Edit psi: */
rotation_angle *= -1;
EditPsi_ (curr_mol_complexSP, runtimeSP, configSP, rotation_angle);
/* Prepare the stereo data, update one */
/* flag and return the edit mode index: */
/* Prepare stereo data, if required: */
if (configSP->stereoF)
{
PrepareStereoData_ (curr_mol_complexSP, configSP);
}
/* Set the position_changedF: */
curr_mol_complexSP->position_changedF = 1;
/* Return the edit mode index: */
return edit_modeI;
}
/* If axis identifier is one and edit_modeI is seven, edit chi2: */
else if ((axisID == 1) && (edit_modeI == 7))
{
/* Edit chi2: */
rotation_angle *= -1;
EditChi2_ (curr_mol_complexSP, runtimeSP, configSP, rotation_angle);
/* Prepare the stereo data, update one */
/* flag and return the edit mode index: */
/* Prepare stereo data, if required: */
if (configSP->stereoF)
{
PrepareStereoData_ (curr_mol_complexSP, configSP);
}
/* Set the position_changedF: */
curr_mol_complexSP->position_changedF = 1;
/* Return the edit mode index: */
return edit_modeI;
}
/* If this point is reached, the entire structure should be rotated. */
/* Calculate cosine and sine of the rotation angle: */
cos_angle = cos (rotation_angle);
sin_angle = sin (rotation_angle);
/* If working in default mode, rotate the entire structure: */
for (mol_complexI = 0; mol_complexI < mol_complexesN; mol_complexI++)
{
/* Pointer to the current macromolecular complex: */
curr_mol_complexSP = mol_complexSP + mol_complexI;
/* Check is the current macromolecular complex caught: */
if (curr_mol_complexSP->catchF == 0) continue;
/* Check is it necessary to rotate the plane: */
if (curr_mol_complexSP->move_bits & PLANE_MASK)
{
RotatePlane_ (curr_mol_complexSP, configSP,
rotation_angle, axisID);
}
/* Check is it necessary to rotate the membrane: */
if (curr_mol_complexSP->move_bits & MEMBRANE_MASK)
{
RotateMembrane_ (curr_mol_complexSP, configSP,
rotation_angle, axisID);
}
/* Check is it necessary to rotate the structure at all: */
if (!(curr_mol_complexSP->move_bits & STRUCTURE_MASK)) continue;
/* Copy the rotation center coordinates: */
x0 = curr_mol_complexSP->rotation_center_vectorS.x;
y0 = curr_mol_complexSP->rotation_center_vectorS.y;
z0 = curr_mol_complexSP->rotation_center_vectorS.z;
/* Number of atoms in a macromolecular complex: */
atomsN = curr_mol_complexSP->atomsN;
/* Scan all atoms in the current complex: */
for (atomI = 0; atomI < atomsN; atomI++)
{
/* Pointer to the current atom: */
curr_atomSP = curr_mol_complexSP->atomSP + atomI;
/* Coordinates relative to the rotation center: */
x = curr_atomSP->raw_atomS.x[0] - x0;
y = curr_atomSP->raw_atomS.y - y0;
z = curr_atomSP->raw_atomS.z[0] - z0;
/* Rotate these coordinates: */
switch (axisID)
{
/* Rotate around x: */
case 1:
x_new = x;
y_new = y * cos_angle - z * sin_angle;
z_new = y * sin_angle + z * cos_angle;
break;
/* Rotate around y: */
case 2:
x_new = x * cos_angle + z * sin_angle;
y_new = y;
z_new = -x * sin_angle + z * cos_angle;
break;
/* Rotate around z: */
case 3:
x_new = x * cos_angle - y * sin_angle;
y_new = x * sin_angle + y * cos_angle;
z_new = z;
break;
/* The impossible case: */
default:
;
break;
}
/* Translate and store new coordinates: */
curr_atomSP->raw_atomS.x[0] = x_new + x0;
curr_atomSP->raw_atomS.y = y_new + y0;
curr_atomSP->raw_atomS.z[0] = z_new + z0;
}
/* Prepare stereo data, if required: */
if (configSP->stereoF)
{
PrepareStereoData_ (curr_mol_complexSP, configSP);
}
/* Set the position_changedF: */
curr_mol_complexSP->position_changedF = 1;
}
/* Return edit mode index: */
return edit_modeI;
}
/*===========================================================================*/
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