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/* Copyright (C) 2001-2003 Damir Zucic */
/*=============================================================================
select_atoms.c
Purpose:
Try to interpret the selection string as the request to select one
or more atoms. Atomic serial numbers are used to specify atoms.
Selection modes: 0 = overwrite, 1 = restrict, 2 = expand the
previous selection. This function expects that the second token in
the command line is the keyword ATOM (short version is ATO). If it
is not found, the function will return negative value.
Input:
(1) Pointer to MolComplexS structure, with macromol. complexes.
(2) Number of macromolecular complexes.
(3) Pointer to RuntimeS structure.
(4) The selection string.
(5) Selection mode index (0 = overwr., 1 = restrict, 2 = expand).
Output:
(1) The flag selectedF will be equal to one for selected atoms and
equal to zero for all other atoms.
(2) Return value.
Return value:
(1) The number of selected atoms, if selection is done in this
function.
(2) Negative value on failure.
Notes:
(1) If there are two atoms with the same serial number, both atoms
will be selected.
========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 *);
int ExtractSerials_ (int *, int *, char *);
/*======select atom(s) by serial number(s):==================================*/
long SelectAtoms_ (MolComplexS *mol_complexSP, int mol_complexesN,
RuntimeS *runtimeSP, char *stringP, int selection_modeI)
{
long selected_atomsN = 0;
char *remainderP;
char tokenA[SHORTSTRINGSIZE];
int max;
int n1, n2;
int start_atomIA[MAXFIELDS], end_atomIA[MAXFIELDS];
int rangeI = 0, rangesN;
int mol_complexI;
MolComplexS *curr_mol_complexSP;
size_t atomsN, atomI;
AtomS *curr_atomSP;
int serial_numberF;
int serialI;
int startI, endI;
/* Extract the first token and check it (search for substring ATO): */
remainderP = ExtractToken_ (tokenA, STRINGSIZE, stringP, " \t\n");
if (!strstr (tokenA, "ATO")) return (long) -1;
/* Parse the list of ranges: */
max = SHORTSTRINGSIZE;
while ((remainderP = ExtractToken_ (tokenA, max, remainderP, " \t,;")) != NULL)
{
/* Extract serial numbers: */
if (ExtractSerials_ (&n1, &n2, tokenA) < 0) return (long) -2;
/* Copy serial numbers: */
start_atomIA[rangeI] = n1;
end_atomIA[rangeI] = n2;
/* Increment and check the number of ranges: */
rangeI++;
if (rangeI >= MAXFIELDS) break;
}
/* Store the number of ranges: */
rangesN = rangeI;
/* 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;
/* Copy the serial number of the current atom: */
serialI = curr_atomSP->raw_atomS.serialI;
/* Reset the flag: */
serial_numberF = 0;
/* Scan all ranges and check the atomic serial number: */
for (rangeI = 0; rangeI < rangesN; rangeI++)
{
startI = start_atomIA[rangeI];
endI = end_atomIA[rangeI];
if ((serialI >= startI) && (serialI <= endI))
{
serial_numberF = 1;
break;
}
}
/* Set the selection flag for the current atom: */
switch (selection_modeI)
{
/* Overwrite the previous selection: */
case 0:
curr_atomSP->selectedF = serial_numberF;
break;
/* Restrict the previous selection: */
case 1:
curr_atomSP->selectedF &= serial_numberF;
break;
/* Expand the previous selection: */
case 2:
curr_atomSP->selectedF |= serial_numberF;
break;
default:
;
}
/* Check the selection flag; increase */
/* the count if flag is equal to one: */
if (curr_atomSP->selectedF) selected_atomsN++;
}
/* Update the position_changedF: */
curr_mol_complexSP->position_changedF = 1;
}
/* Return the number of selected atoms: */
return selected_atomsN;
}
/*===========================================================================*/
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