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/* Copyright (C) 2000 Damir Zucic */
/*=============================================================================
cpk.c
Purpose:
CPK color scheme (Corey, Pauling and Kultun).
Input:
(1) Pointer to MolComplexS structure, with macromol. complexes.
(2) Number of macromolecular complexes.
(3) Pointer to GUIS structure, with GUI data.
(4) Pointer to ColorSchemeS structure.
Output:
(1) Return value.
Return value:
(1) Positive always.
Notes:
(1) The color scheme used here is actually a modified CPK, not
the original one.
=============================================================================*/
#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"
/*======CPK color scheme:====================================================*/
int CPK_ (MolComplexS *mol_complexSP, int mol_complexesN,
GUIS *guiSP, ColorSchemeS *color_schemeSP)
{
int carbonI = 6, nitrogenI = 9, oxygenI = 0;
int sulfurI = 3, phosphorusI = 12, otherI = 5;
int mol_complexI;
MolComplexS *curr_mol_complexSP;
size_t atomsN, atomI;
AtomS *curr_atomSP;
size_t rgb_struct_size;
ColorSchemeS *schemeSP;
int surfaceI;
/* The size of RGBS structure: */
rgb_struct_size = sizeof (RGBS);
/* Scan every macromolecular complex: */
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;
/* 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;
/* Check is atom selected: */
if (curr_atomSP->selectedF == 0) continue;
/* Set the number of color surfaces: */
curr_atomSP->surfacesN = 2;
/* Carbon: */
if (curr_atomSP->raw_atomS.pure_atom_nameA[0] == 'C')
{
/* Pointer to the current color scheme: */
schemeSP = color_schemeSP + carbonI;
/* Copy the color specifications: */
for (surfaceI = 0; surfaceI < 2; surfaceI++)
{
/* Left color: */
memcpy (curr_atomSP->left_rgbSA + surfaceI,
schemeSP->left_rgbSA + surfaceI,
rgb_struct_size);
/* Middle color: */
memcpy (curr_atomSP->middle_rgbSA + surfaceI,
schemeSP->middle_rgbSA + surfaceI,
rgb_struct_size);
/* Right color: */
memcpy (curr_atomSP->right_rgbSA + surfaceI,
schemeSP->right_rgbSA + surfaceI,
rgb_struct_size);
}
}
/* Nitrogen: */
else if (curr_atomSP->raw_atomS.pure_atom_nameA[0] == 'N')
{
/* Pointer to the current color scheme: */
schemeSP = color_schemeSP + nitrogenI;
/* Copy the color specifications: */
for (surfaceI = 0; surfaceI < 2; surfaceI++)
{
/* Left color: */
memcpy (curr_atomSP->left_rgbSA + surfaceI,
schemeSP->left_rgbSA + surfaceI,
rgb_struct_size);
/* Middle color: */
memcpy (curr_atomSP->middle_rgbSA + surfaceI,
schemeSP->middle_rgbSA + surfaceI,
rgb_struct_size);
/* Right color: */
memcpy (curr_atomSP->right_rgbSA + surfaceI,
schemeSP->right_rgbSA + surfaceI,
rgb_struct_size);
}
}
/* Oxygen: */
else if (curr_atomSP->raw_atomS.pure_atom_nameA[0] == 'O')
{
/* Pointer to the current color scheme: */
schemeSP = color_schemeSP + oxygenI;
/* Copy the color specifications: */
for (surfaceI = 0; surfaceI < 2; surfaceI++)
{
/* Left color: */
memcpy (curr_atomSP->left_rgbSA + surfaceI,
schemeSP->left_rgbSA + surfaceI,
rgb_struct_size);
/* Middle color: */
memcpy (curr_atomSP->middle_rgbSA + surfaceI,
schemeSP->middle_rgbSA + surfaceI,
rgb_struct_size);
/* Right color: */
memcpy (curr_atomSP->right_rgbSA + surfaceI,
schemeSP->right_rgbSA + surfaceI,
rgb_struct_size);
}
}
/* Sulfur: */
else if (curr_atomSP->raw_atomS.pure_atom_nameA[0] == 'S')
{
/* Pointer to the current color scheme: */
schemeSP = color_schemeSP + sulfurI;
/* Copy the color specifications: */
for (surfaceI = 0; surfaceI < 2; surfaceI++)
{
/* Left color: */
memcpy (curr_atomSP->left_rgbSA + surfaceI,
schemeSP->left_rgbSA + surfaceI,
rgb_struct_size);
/* Middle color: */
memcpy (curr_atomSP->middle_rgbSA + surfaceI,
schemeSP->middle_rgbSA + surfaceI,
rgb_struct_size);
/* Right color: */
memcpy (curr_atomSP->right_rgbSA + surfaceI,
schemeSP->right_rgbSA + surfaceI,
rgb_struct_size);
}
}
/* Phosphorus: */
else if (curr_atomSP->raw_atomS.pure_atom_nameA[0] == 'P')
{
/* Pointer to the current color scheme: */
schemeSP = color_schemeSP + phosphorusI;
/* Copy the color specifications: */
for (surfaceI = 0; surfaceI < 2; surfaceI++)
{
/* Left color: */
memcpy (curr_atomSP->left_rgbSA + surfaceI,
schemeSP->left_rgbSA + surfaceI,
rgb_struct_size);
/* Middle color: */
memcpy (curr_atomSP->middle_rgbSA + surfaceI,
schemeSP->middle_rgbSA + surfaceI,
rgb_struct_size);
/* Right color: */
memcpy (curr_atomSP->right_rgbSA + surfaceI,
schemeSP->right_rgbSA + surfaceI,
rgb_struct_size);
}
}
/* Any other atom: */
else
{
/* Pointer to the current color scheme: */
schemeSP = color_schemeSP + otherI;
/* Copy the color specifications: */
for (surfaceI = 0; surfaceI < 2; surfaceI++)
{
/* Left color: */
memcpy (curr_atomSP->left_rgbSA + surfaceI,
schemeSP->left_rgbSA + surfaceI,
rgb_struct_size);
/* Middle color: */
memcpy (curr_atomSP->middle_rgbSA + surfaceI,
schemeSP->middle_rgbSA + surfaceI,
rgb_struct_size);
/* Right color: */
memcpy (curr_atomSP->right_rgbSA + surfaceI,
schemeSP->right_rgbSA + surfaceI,
rgb_struct_size);
}
}
}
/* Reset the position_changedF: */
curr_mol_complexSP->position_changedF = 1;
}
/* Return positive value: */
return 1;
}
/*===========================================================================*/
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