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/* Copyright (C) 2000 Damir Zucic */
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/*=============================================================================
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Draw bonds, using style 1 (a single line per bond). Half of each
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bond is drawn and another half is assigned to the partner. Middle
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color is used. The z value is calculated for each pixel. A bond
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is visible only if both atoms forming this bond are visible.
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(1) Pointer to MolComplexS structure.
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(2) Number of macromolecular complexes.
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(3) Pointer to ConfigS structure, with configuration data.
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(4) Pointer to GUIS structure.
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(5) Pointer to NearestAtomS structure, with information about the
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atom occupying the given pixel.
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(6) The number of pixels in the main window free area.
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(7) The refreshI, used to check the NearestAtomS associated with
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(1) Atoms drawn to the hidden pixmap.
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(1) The number of bonds drawn.
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(1) Indentation is exceptionally 4 spaces.
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(2) Deep indentation is allowed in this function. This is not my
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favorite coding style but it may help to improve performance.
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(3) The vector from the current atom to the bond partner belongs
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to one of five regions. If atomic positions are exactly the
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same, the vector belongs to the region "zero". Otherwise, it
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belongs to one of four quadrants. Quadrants are arranged as
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(4) Nothing is drawn for bonds perpendicular to the screen.
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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 BondStyle1Quadrant1_ (Aux1S *);
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int BondStyle1Quadrant2_ (Aux1S *);
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int BondStyle1Quadrant3_ (Aux1S *);
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int BondStyle1Quadrant4_ (Aux1S *);
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/*======draw bonds using style 1 (a single line):============================*/
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size_t DrawBondsStyle1_ (MolComplexS *mol_complexSP, int mol_complexesN,
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ConfigS *configSP, GUIS *guiSP,
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NearestAtomS *nearest_atomSP, size_t pixelsN,
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unsigned int refreshI)
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size_t bonds_drawnN = 0;
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MolComplexS *curr_mol_complexSP, *partner_mol_complexSP;
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AtomS *curr_atomSP, *partner_atomSP;
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short int bondsN, bondI;
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TrueBondS *curr_bondSP;
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int screen_abs_delta_x, screen_abs_delta_y;
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double z_shift, delta_z_sign;
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/* Number of images: */
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if (configSP->stereoF) imagesN = 2;
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/* Prepare the auxiliary Aux1S structure, used to */
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/* reduce the number of arguments in function calls: */
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aux1S.configSP = configSP;
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aux1S.nearest_atomSP = nearest_atomSP;
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aux1S.pixelsN = pixelsN;
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aux1S.refreshI = refreshI;
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/* Draw each macromolecular complex: */
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for (mol_complexI = 0; mol_complexI < mol_complexesN; mol_complexI++)
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/* Pointer to current macromolecular complex: */
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curr_mol_complexSP = mol_complexSP + mol_complexI;
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/* Prepare and check the number of atoms: */
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atomsN = curr_mol_complexSP->atomsN;
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if (atomsN == 0) continue;
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/* Copy the macromol. complex index into aux1S: */
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aux1S.mol_complexI = mol_complexI;
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/* Copy the flag which says are hydrogen bonds hidden or not: */
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hybonds_hiddenF = curr_mol_complexSP->hydrogen_bonds_hiddenF;
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/* Draw bonds which have the given style: */
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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 hidden: */
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if (curr_atomSP->hiddenF) continue;
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/* Check is atom inside slab: */
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if (!curr_atomSP->inside_slabF) continue;
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/* Check is atom inside window: */
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if (!curr_atomSP->inside_windowF) continue;
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/* Prepare the color: */
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XSetForeground (guiSP->displaySP, guiSP->theGCA[0],
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curr_atomSP->left_colorID);
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/* Copy the color value into Aux1S: */
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aux1S.colorIDA[0] = curr_atomSP->left_colorID;
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/* Copy the atomic index into aux1S: */
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/* Number of bonds: */
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bondsN = curr_atomSP->bondsN;
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for (bondI = 0; bondI < bondsN; bondI++)
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/* Pointer to the structure with data about current bond: */
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curr_bondSP = curr_atomSP->true_bondSA + bondI;
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/* Check bond drawing style: */
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if (curr_bondSP->bond_styleI != 1) continue;
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/* If the current bond is hydrogen bond, it may be hidden: */
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if (curr_bondSP->bond_typeI == 0)
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if (hybonds_hiddenF) continue;
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/* The complex which contains the atom forming the bond: */
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partner_mol_complexSP = mol_complexSP +
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curr_bondSP->neighbor_mol_complexI;
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/* Pointer to the bond partner: */
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partner_atomSP = partner_mol_complexSP->atomSP +
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curr_bondSP->neighbor_arrayI;
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/* If partner is not visible, do not draw this bond: */
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if (partner_atomSP->hiddenF) continue;
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/* Draw one (mono) or two bonds (stereo): */
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for (imageI = 0; imageI < imagesN; imageI++)
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/* Copy imageI to aux1S: */
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aux1S.imageI = imageI;
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/* Prepare screen coordinates of */
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/* both atoms involved in bond: */
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aux1S.screen_x0 = curr_atomSP->raw_atomS.screen_x[imageI];
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aux1S.screen_y0 = curr_atomSP->raw_atomS.screen_y;
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aux1S.screen_x1 = partner_atomSP->raw_atomS.screen_x[imageI];
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aux1S.screen_y1 = partner_atomSP->raw_atomS.screen_y;
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aux1S.atomic_z0 = curr_atomSP->raw_atomS.z[imageI];
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aux1S.atomic_z1 = partner_atomSP->raw_atomS.z[imageI];
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/* Prepare differences: */
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aux1S.screen_delta_x = aux1S.screen_x1 - aux1S.screen_x0;
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aux1S.screen_delta_y = aux1S.screen_y1 - aux1S.screen_y0;
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aux1S.atomic_delta_z = aux1S.atomic_z1 - aux1S.atomic_z0;
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/* Tilt the bond to ensure the proper stacking of bonds: */
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if (aux1S.atomic_delta_z < 0) delta_z_sign = -1.0;
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z_shift = delta_z_sign * Z_SHIFT;
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aux1S.atomic_z0 += z_shift;
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aux1S.atomic_z1 -= z_shift;
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aux1S.atomic_delta_z -= 3 * z_shift;
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/* Some absolute differences: */
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screen_abs_delta_x = abs (aux1S.screen_delta_x);
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screen_abs_delta_y = abs (aux1S.screen_delta_y);
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/* Find the region: */
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if (screen_abs_delta_x >= screen_abs_delta_y)
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if (aux1S.screen_delta_x >= 0) regionI = 1;
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if (aux1S.screen_delta_y >= 0) regionI = 2;
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if ((aux1S.screen_delta_x == 0) && (aux1S.screen_delta_y == 0))
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/* Each region has its own drawing procedure: */
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/* Both atoms are projected to the same point, */
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/* i.e. this bond is perpendicular to the screen: */
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/* Right quadrant: */
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BondStyle1Quadrant1_ (&aux1S);
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/* Bottom quadrant (check Note 3!): */
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BondStyle1Quadrant2_ (&aux1S);
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BondStyle1Quadrant3_ (&aux1S);
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/* Top quadrant (check Note 3!): */
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BondStyle1Quadrant4_ (&aux1S);
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/* This should be the impossible case: */
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/* Update the counter: */
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} /* mol_complexI loop */
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/* Return the number of bonds which were drawn: */
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/*===========================================================================*/
added
removed
bonds_style1.c
