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/* Copyright (C) 2000 Damir Zucic */
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/*=============================================================================
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Execute hybonds command. Generate and show (or hide) hydrogen bonds.
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If hydrogen bonds were generated before, check is it necessary to
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refresh the information about hydrogen bonds.
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(1) Pointer to MolComplexS structure, with macromol. complexes.
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(2) The number of macromolecular complexes.
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(3) Pointer to RuntimeS structure, with some runtime data.
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(4) Pointer to ConfigS structure, with configuration data.
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(5) Pointer to GUIS structure, with GUI data.
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(6) Pointer to NearestAtomS structure.
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(7) The number of pixels in the main window free area.
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(8) Pointer to refreshI.
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(9) Pointer to the remainder of the command string. It is either
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empty or contains the keyword OFF.
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(1) Hydrogen bonds should be either visible or hidden.
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(1) Positive (command) code on success.
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(2) Negative (error) code on failure.
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========includes:============================================================*/
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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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char *ExtractToken_ (char *, int, char *, char *);
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unsigned long GenerateHyBonds_ (MolComplexS *, int, ConfigS *, int);
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size_t MainRefresh_ (MolComplexS *, int,
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RuntimeS *, ConfigS *, GUIS *,
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NearestAtomS *, size_t, unsigned int);
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int ControlRefresh_ (MolComplexS *, ConfigS *, GUIS *);
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/*======execute hybonds command:=============================================*/
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int HydrogenBonds_ (MolComplexS *mol_complexSP, int mol_complexesN,
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RuntimeS *runtimeSP, ConfigS *configSP, GUIS *guiSP,
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NearestAtomS *nearest_atomSP, size_t pixelsN,
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unsigned int *refreshIP, char *stringP)
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char tokenA[STRINGSIZE];
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MolComplexS *curr_mol_complexSP;
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static char messageA[SHORTSTRINGSIZE] =
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"This may take some time, please be patient!";
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int message_length, text_width;
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int frame_width, frame_height, screen_x0, screen_y0;
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/* Initialize the styleI: */
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/* Extract the first token: */
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remainderP = ExtractToken_ (tokenA, STRINGSIZE, stringP, " \t\n");
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/* If available, the first token should contain the bond drawing style: */
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/** Extract the bond drawing style: **/
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if (strstr (tokenA, "OFF") == tokenA) styleI = -1;
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else if (strcmp (tokenA, "0") == 0) styleI = 0;
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else if (strcmp (tokenA, "1") == 0) styleI = 1;
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else if (strcmp (tokenA, "2") == 0) styleI = 2;
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else if (strcmp (tokenA, "3") == 0) styleI = 3;
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else if (strcmp (tokenA, "4") == 0) styleI = 4;
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else if (strcmp (tokenA, "5") == 0) styleI = 5;
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sprintf (runtimeSP->messageA,
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"Hydrogen bond drawing style \"%s\" not available!",
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runtimeSP->message_length = strlen (runtimeSP->messageA);
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/* If the first token was keyword OFF: */
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/** Hide hydrogen bonds in every caught 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 macromol. complex caught: ***/
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if (curr_mol_complexSP->catchF == 0) continue;
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/*** Hide hydrogen bonds: ***/
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curr_mol_complexSP->hydrogen_bonds_hiddenF = 1;
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/** Refresh the main window: **/
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MainRefresh_ (mol_complexSP, mol_complexesN,
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runtimeSP, configSP, guiSP,
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nearest_atomSP, pixelsN, *refreshIP);
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/** Refresh the control window: **/
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ControlRefresh_ (mol_complexSP + runtimeSP->default_complexI,
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/** Return to caller: **/
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return COMMAND_HYBONDS;
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/* If this point is reached, make hydrogen bonds visible: */
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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 macromol. complex caught: **/
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if (curr_mol_complexSP->catchF == 0) continue;
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/** Make hydrogen bonds visible (unhide): **/
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curr_mol_complexSP->hydrogen_bonds_hiddenF = 0;
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/* Inform user that this function may take some time to execute: */
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message_length = strlen (messageA);
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text_width = XTextWidth (guiSP->main_winS.fontSP, messageA, message_length);
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frame_width = text_width + 50;
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frame_height = 4 * guiSP->main_winS.text_line_height;
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screen_x0 = (guiSP->main_win_free_area_width - frame_width) / 2;
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screen_y0 = (guiSP->main_win_free_area_height - frame_height) / 2;
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XSetForeground (guiSP->displaySP, guiSP->theGCA[0], guiSP->dark_red_colorID);
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XFillRectangle (guiSP->displaySP, guiSP->main_winS.ID, guiSP->theGCA[0],
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screen_x0, screen_y0, frame_width, frame_height);
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XSetForeground (guiSP->displaySP, guiSP->theGCA[0], guiSP->yellow_colorID);
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screen_x0 = (guiSP->main_win_free_area_width - text_width) / 2;
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screen_y0 = (guiSP->main_win_free_area_height +
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guiSP->main_winS.text_line_height) / 2;
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XDrawString (guiSP->displaySP, guiSP->main_winS.ID, guiSP->theGCA[0],
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screen_x0, screen_y0, messageA, message_length);
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XFlush (guiSP->displaySP);
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/* Generate hydrogen bonds, or just update the bond drawing style: */
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GenerateHyBonds_ (mol_complexSP, mol_complexesN, configSP, styleI);
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/* Refresh the main window: */
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MainRefresh_ (mol_complexSP, mol_complexesN, runtimeSP, configSP, guiSP,
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nearest_atomSP, pixelsN, *refreshIP);
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/* Refresh the control window: */
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ControlRefresh_ (mol_complexSP + runtimeSP->default_complexI, configSP, guiSP);
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/* Return positive value on success: */
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return COMMAND_HYBONDS;
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/*===========================================================================*/
added
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hybonds.c
