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/* Copyright (C) 2000 Damir Zucic */
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/*=============================================================================
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Hyphob color scheme: colors are assigned according to hydrophobicity.
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Residues with hydrophobicity close to threshold value will be white,
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hydrophobic residues will be red and hydrophilic residues will be
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(1) Pointer to MolComplexS structure, with macromol. complexes.
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(2) Number of macromolecular complexes.
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(3) Pointer to GUIS structure, with GUI data.
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(4) Pointer to ColorSchemeS structure.
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=============================================================================*/
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#include <X11/Xutil.h>
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#include <X11/Xatom.h>
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/*======function prototypes:=================================================*/
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int MixColors_ (AtomS *, ColorSchemeS *, ColorSchemeS *,
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/*======hyphob color scheme:=================================================*/
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int ColorHyphob_ (MolComplexS *mol_complexSP, int mol_complexesN,
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GUIS *guiSP, ColorSchemeS *color_schemeSP)
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MolComplexS *curr_mol_complexSP;
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size_t rgb_struct_size;
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ColorSchemeS *blue_schemeSP, *white_schemeSP, *red_schemeSP;
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double min_hyphob, threshold_hyphob, max_hyphob;
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double delta_hyphob1, delta_hyphob2;
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double inverse_range1, inverse_range2;
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/* The size of RGBS structure: */
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rgb_struct_size = sizeof (RGBS);
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/* Red scheme pointer: */
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red_schemeSP = color_schemeSP + 0;
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/* Yellow scheme pointer: */
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white_schemeSP = color_schemeSP + 6;
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/* Blue scheme pointer: */
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blue_schemeSP = color_schemeSP + 2;
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/* Scan every macromolecular complex: */
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for (mol_complexI = 0; mol_complexI < mol_complexesN; mol_complexI++)
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/* Pointer to the current macromolecular complex: */
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curr_mol_complexSP = mol_complexSP + mol_complexI;
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/* Check is the current macromolecular complex caught: */
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if (curr_mol_complexSP->catchF == 0) continue;
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/* Minimal, maximal and threshold hydrophob. for current complex: */
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min_hyphob = (double) curr_mol_complexSP->min_hydrophobicity;
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max_hyphob = (double) curr_mol_complexSP->max_hydrophobicity;
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(double) curr_mol_complexSP->threshold_hydrophobicity;
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/* Inverse hydrophobicity ranges: */
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delta_hyphob1 = max_hyphob - threshold_hyphob;
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if (delta_hyphob1 != 0.0) inverse_range1 = 1.0 / delta_hyphob1;
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else inverse_range1 = 0.0;
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delta_hyphob2 = threshold_hyphob - min_hyphob;
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if (delta_hyphob2 != 0.0) inverse_range2 = 1.0 / delta_hyphob2;
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else inverse_range2 = 0.0;
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/* Number of atoms in a macromolecular complex: */
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atomsN = curr_mol_complexSP->atomsN;
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/* Scan all atoms in the current complex: */
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for (atomI = 0; atomI < atomsN; atomI++)
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/* Pointer to the current atom: */
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curr_atomSP = curr_mol_complexSP->atomSP + atomI;
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/* Check is atom selected: */
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if (curr_atomSP->selectedF == 0) continue;
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/* Set the number of color surfaces: */
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curr_atomSP->surfacesN = 2;
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/* Hydrophobicity of the current atom: */
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hyphob = (double) curr_atomSP->raw_atomS.hydrophobicity;
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/* If hydrophobicity is below threshold value: */
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if (hyphob <= threshold_hyphob)
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scale_factor = (threshold_hyphob - hyphob) *
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MixColors_ (curr_atomSP,
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white_schemeSP, blue_schemeSP,
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scale_factor, guiSP);
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/* If hydrophobicity is above threshold value: */
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scale_factor = (hyphob - threshold_hyphob) *
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MixColors_ (curr_atomSP,
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white_schemeSP, red_schemeSP,
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scale_factor, guiSP);
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/* Reset the position_changedF: */
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curr_mol_complexSP->position_changedF = 1;
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/* Return positive value: */
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/*===========================================================================*/
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color_hyphob.c
