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/* Copyright (C) 2001, 2002 Damir Zucic */
/*=============================================================================
resize_complex.c
Purpose:
Resize the selected portion of the macromolecular complex. This
operation is not suitable for real molecular structures. It is
suitable for special objects, i.e. the objects which are build
from imaginary atoms (quarkonium and jellium). The operation will
affect only one of three dimensions of the object. If the size
should be proportionaly changed, three consecutive operations (in
three different directions) are required.
Input:
(1) Pointer to MolComplexS structure, with macromolecular data to
be modified.
(2) Translation shift (will be replaced by three scale factors).
(3) Axis identifier (1 = x, 2 = y, 3 = z).
(4) Pointer to ConfigS structure.
Output:
(1) The structure will be resized.
Return value:
No return value.
Notes:
(1) The shift is replaced by three scale factors. Two of these
factors are equal to one.
(2) This function will not update the geometric center and some
other geometric data. Use the command CEN (CENTER) to refresh
these parameters.
========includes:============================================================*/
#include <stdio.h>
#include <stdlib.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 PrepareStereoData_ (MolComplexS *, ConfigS *);
/*======resize macromolecular complex:=======================================*/
void ResizeComplex_ (MolComplexS *mol_complexSP,
double shift, int axisID, ConfigS *configSP)
{
double abs_shift;
double scale_factor_x = 1.0;
double scale_factor_y = 1.0;
double scale_factor_z = 1.0;
double x0, y0, z0;
size_t atomI;
AtomS *curr_atomSP;
double delta_x, delta_y, delta_z;
/* Prepare the absolute value of the translation shift: */
abs_shift = fabs (shift);
/* Replace the translation shift with three scale factors: */
if (fabs (abs_shift - configSP->translation_stepA[0]) < 0.0001)
{
scale_factor_x = 1.01;
scale_factor_y = 1.01;
scale_factor_z = 1.01;
}
else if (fabs (abs_shift - configSP->translation_stepA[1]) < 0.0001)
{
scale_factor_x = 1.05;
scale_factor_y = 1.05;
scale_factor_z = 1.05;
}
else if (fabs (abs_shift - configSP->translation_stepA[2]) < 0.0001)
{
scale_factor_x = 1.15;
scale_factor_y = 1.15;
scale_factor_z = 1.15;
}
else if (fabs (abs_shift - configSP->translation_stepA[3]) < 0.0001)
{
scale_factor_x = 1.50;
scale_factor_y = 1.50;
scale_factor_z = 1.50;
}
else if (fabs (abs_shift - configSP->translation_stepA[4]) < 0.0001)
{
scale_factor_x = 2.00;
scale_factor_y = 2.00;
scale_factor_z = 2.00;
}
/* The scale factors should be used to reduce the */
/* size of the object if the shift is negative: */
if (shift < 0.0)
{
scale_factor_x = 1.0 / scale_factor_x;
scale_factor_y = 1.0 / scale_factor_y;
scale_factor_z = 1.0 / scale_factor_z;
}
/* Reset two scale factors: */
if (axisID == 1)
{
scale_factor_y = 1.0;
scale_factor_z = 1.0;
}
else if (axisID == 2)
{
scale_factor_x = 1.0;
scale_factor_z = 1.0;
}
else if (axisID == 3)
{
scale_factor_x = 1.0;
scale_factor_y = 1.0;
}
/* Prepare the coordinates of the geometric center: */
x0 = mol_complexSP->geometric_center_vectorS.x;
y0 = mol_complexSP->geometric_center_vectorS.y;
z0 = mol_complexSP->geometric_center_vectorS.z;
/* Scan the macromolecular complex, atom by atom: */
for (atomI = 0; atomI < mol_complexSP->atomsN; atomI++)
{
/* Pointer to the current atom: */
curr_atomSP = mol_complexSP->atomSP + atomI;
/* If this atom is not selected, skip it: */
if (curr_atomSP->selectedF == 0) continue;
/* The distance from the current atom to the geometric center: */
delta_x = curr_atomSP->raw_atomS.x[0] - x0;
delta_y = curr_atomSP->raw_atomS.y - y0;
delta_z = curr_atomSP->raw_atomS.z[0] - z0;
/* Scale this distance: */
delta_x = scale_factor_x * delta_x;
delta_y = scale_factor_y * delta_y;
delta_z = scale_factor_z * delta_z;
/* Update the position of the current atom: */
curr_atomSP->raw_atomS.x[0] = x0 + delta_x;
curr_atomSP->raw_atomS.y = y0 + delta_y;
curr_atomSP->raw_atomS.z[0] = z0 + delta_z;
}
/* Update stereo data, if required: */
if (configSP->stereoF) PrepareStereoData_ (mol_complexSP, configSP);
/* Update the position_changedF flag: */
mol_complexSP->position_changedF = 1;
}
/*===========================================================================*/
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