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/* Copyright (C) 2000 Damir Zucic */
/*=============================================================================
align_complexes.c
Purpose:
Align two macromolecular complexes vertically. The first complex
will be placed at the bottom, while the second will be placed at
the top. A small separation will be left between them.
Input:
(1) Pointer to MolComplexS structure, with the first complex.
(2) Pointer to MolComplexS structure, with the second complex.
(3) Pointer to ConfigS structure.
Output:
(1) Two macromolecular complexes will be translated.
(2) Return value.
Return value:
(1) Positive on success.
(2) Negative on failure.
========includes:============================================================*/
#include <stdio.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 TranslateComplex_ (MolComplexS *, VectorS *, ConfigS *);
void TranslatePlane_ (MolComplexS *, VectorS *);
/*======align two complexes vertically:======================================*/
int AlignComplexes_ (MolComplexS *mol_complex1SP, MolComplexS *mol_complex2SP,
ConfigS *configSP)
{
size_t atomI;
AtomS *curr_atomSP;
double y, y1_min, y2_max;
VectorS shift_vectorS;
/* Check pointers: */
if (!mol_complex1SP) return -1;
if (!mol_complex2SP) return -2;
/* Both complexes should contain at least one atom: */
if (mol_complex1SP->atomsN == 0) return -3;
if (mol_complex2SP->atomsN == 0) return -4;
/* For the first complex, find the minimal y: */
y1_min = mol_complex1SP->atomSP->raw_atomS.y;
for (atomI = 0; atomI < mol_complex1SP->atomsN; atomI++)
{
/* Pointer to the current atom: */
curr_atomSP = mol_complex1SP->atomSP + atomI;
/* The y coordinate of the current atom: */
y = curr_atomSP->raw_atomS.y;
/* Compare y with y1_min: */
if (y < y1_min) y1_min = y;
}
/* For the second complex, find the maximal y: */
y2_max = mol_complex2SP->atomSP->raw_atomS.y;
for (atomI = 0; atomI < mol_complex2SP->atomsN; atomI++)
{
/* Pointer to the current atom: */
curr_atomSP = mol_complex2SP->atomSP + atomI;
/* The y coordinate of the current atom: */
y = curr_atomSP->raw_atomS.y;
/* Compare y with y2_max: */
if (y > y2_max) y2_max = y;
}
/* Prepare the translation vector for the first complex. The geometric */
/* center should be moved to y axis, slightly below the system origin: */
shift_vectorS.x = -1.0 * mol_complex1SP->geometric_center_vectorS.x;
shift_vectorS.y = -1.0 *(y1_min - 0.5 * DOCKING_GAP);
shift_vectorS.z = -1.0 * mol_complex1SP->geometric_center_vectorS.z;
/* Translate the first complex and its associated plane: */
TranslateComplex_ (mol_complex1SP, &shift_vectorS, configSP);
TranslatePlane_ (mol_complex1SP, &shift_vectorS);
/* Prepare the translation vector for the second complex. The geometric */
/* center should be moved to y axis, slightly above the system origin: */
shift_vectorS.x = -1.0 * mol_complex2SP->geometric_center_vectorS.x;
shift_vectorS.y = -1.0 *(y2_max + 0.5 * DOCKING_GAP);
shift_vectorS.z = -1.0 * mol_complex2SP->geometric_center_vectorS.z;
/* Translate the second complex: */
TranslateComplex_ (mol_complex2SP, &shift_vectorS, configSP);
TranslatePlane_ (mol_complex2SP, &shift_vectorS);
/* Return positive value on success: */
return 1;
}
/*===========================================================================*/
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