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/* Copyright (C) 2000-2006 Damir Zucic */
/*=============================================================================
bonds.c
Purpose:
Execute bonds command: change the bond drawing style for selected
atoms or refresh bonds. Do not change drawing style for hydrogen
and disulfide bonds. Change it for pseudo-bonds. Refreshing is
however done for ordinary, disulfide and pseudo-bonds.
Input:
(1) Pointer to MolComplexS structure, with macromol. complexes.
(2) The number of macromolecular complexes.
(3) Pointer to RuntimeS structure, with some runtime data.
(4) Pointer to ConfigS structure, with configuration data.
(5) Pointer to GUIS structure, with GUI data.
(6) Pointer to NearestAtomS structure.
(7) The number of pixels in the main window free area.
(8) Pointer to refreshI.
(9) String which contains the bond drawing style name.
Output:
(1) Drawing style for bonds changed.
(2) Return value.
Return value:
(1) Positive (command) code on success.
(2) Negative (error) code on failure.
Notes:
(1) Bonds sometimes should be refreshed after replacement of side
chains, creation of a new structure and after moving atoms or
groups of atoms. Move (rotate) badly placed side chains into
a proper position (far from all neighbors) before refreshing.
========includes:============================================================*/
#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 "commands.h"
#include "typedefs.h"
/*======function prototypes:=================================================*/
char *ExtractToken_ (char *, int, char *, char *);
size_t StrongBonds_ (MolComplexS *, int, ConfigS *);
size_t PseudoBonds_ (MolComplexS *, int, ConfigS *);
size_t DisulfideBonds_ (MolComplexS *, int, ConfigS *);
int RefreshBackbone_ (MolComplexS *, ConfigS *);
int DihedralAngles_ (MolComplexS *, ConfigS *);
size_t MainRefresh_ (MolComplexS *, int,
RuntimeS *, ConfigS *, GUIS *,
NearestAtomS *, size_t, unsigned int);
int ControlRefresh_ (MolComplexS *, ConfigS *, GUIS *);
/*======execute bonds command:===============================================*/
int Bonds_ (MolComplexS *mol_complexSP, int mol_complexesN,
RuntimeS *runtimeSP,
ConfigS *configSP, GUIS *guiSP,
NearestAtomS *nearest_atomSP, size_t pixelsN,
unsigned int *refreshIP, char *stringP)
{
char *remainderP;
char tokenA[SHORTSTRINGSIZE];
int bond_styleI;
int mol_complexI;
MolComplexS *default_mol_complexSP;
MolComplexS *curr_mol_complexSP;
size_t atomsN, atomI;
AtomS *curr_atomSP;
int bondI, bondsN;
int bond_typeI;
/* Extract the bond style name: */
remainderP = ExtractToken_ (tokenA, SHORTSTRINGSIZE, stringP, " \t\n");
if (!remainderP)
{
strcpy (runtimeSP->messageA,
"Bond drawing style specification missing!");
runtimeSP->message_length = strlen (runtimeSP->messageA);
return ERROR_NO_ATOM_STYLE;
}
/* The tokenA should either define the new bond */
/* style or contain request to refresh bonds: */
if (strcmp (tokenA, "0") == 0) bond_styleI = 0;
else if (strcmp (tokenA, "1") == 0) bond_styleI = 1;
else if (strcmp (tokenA, "2") == 0) bond_styleI = 2;
else if (strcmp (tokenA, "3") == 0) bond_styleI = 3;
else if (strcmp (tokenA, "4") == 0) bond_styleI = 4;
else if (strcmp (tokenA, "5") == 0) bond_styleI = 5;
else if (strstr (tokenA, "NIC") == tokenA) bond_styleI = NICE_BONDS;
else if (strstr (tokenA, "STI") == tokenA) bond_styleI = STICK_BONDS;
else if (strstr (tokenA, "REF") == tokenA) bond_styleI = REFRESH_BONDS;
else
{
sprintf (runtimeSP->messageA,
"Bond drawing style \"%s\" not available!", tokenA);
runtimeSP->message_length = strlen (runtimeSP->messageA);
return ERROR_BOND_STYLE;
}
/* The special case - request to refresh bonds: */
if (bond_styleI == REFRESH_BONDS)
{
/* Prepare the pointer to default complex: */
default_mol_complexSP = mol_complexSP + runtimeSP->default_complexI;
/* Update strong bonds: */
StrongBonds_ (default_mol_complexSP,
runtimeSP->default_complexI, configSP);
/* Update pseudo-bonds: */
PseudoBonds_ (default_mol_complexSP,
runtimeSP->default_complexI, configSP);
/* Prepare disulfide bonds: */
DisulfideBonds_ (default_mol_complexSP,
runtimeSP->default_complexI, configSP);
/* Refresh backbone data: */
RefreshBackbone_ (default_mol_complexSP, configSP);
/* Calculate dihedral angles and cis-trans flags: */
DihedralAngles_ (default_mol_complexSP, configSP);
/* Reset the position_changedF: */
default_mol_complexSP->position_changedF = 1;
/* Refresh the main window: */
(*refreshIP)++;
MainRefresh_ (mol_complexSP, mol_complexesN,
runtimeSP, configSP, guiSP,
nearest_atomSP, pixelsN, *refreshIP);
/* Refresh the control window: */
ControlRefresh_ (mol_complexSP + runtimeSP->default_complexI,
configSP, guiSP);
/* Return positive value on success: */
return COMMAND_BONDS;
}
/* 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 bonds in a macromolecular complex: **/
atomsN = curr_mol_complexSP->atomsN;
/** Scan all bonds in the current complex: **/
for (atomI = 0; atomI < atomsN; atomI++)
{
/** Pointer to the current bond: **/
curr_atomSP = curr_mol_complexSP->atomSP + atomI;
/** Check is atom selected: **/
if (curr_atomSP->selectedF == 0) continue;
/** The number of bonds associated with a given atoms: **/
bondsN = curr_atomSP->bondsN;
/** Scan all bonds: **/
for (bondI = 0; bondI < bondsN; bondI++)
{
/*** If this is hydrogen or ***/
/*** disulfide bond skip it: ***/
bond_typeI = curr_atomSP->true_bondSA[bondI].bond_typeI;
if (bond_typeI == 0) continue;
if (bond_typeI == 2) continue;
/*** Change the bond drawing style: ***/
curr_atomSP->true_bondSA[bondI].bond_styleI =
bond_styleI;
}
}
/* Reset the position_changedF: */
curr_mol_complexSP->position_changedF = 1;
}
/* Refresh the main window: */
(*refreshIP)++;
MainRefresh_ (mol_complexSP, mol_complexesN, runtimeSP, configSP, guiSP,
nearest_atomSP, pixelsN, *refreshIP);
/* Refresh the control window: */
ControlRefresh_ (mol_complexSP + runtimeSP->default_complexI, configSP, guiSP);
/* Return positive value on success: */
return COMMAND_BONDS;
}
/*===========================================================================*/
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