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/* Copyright (C) 2000-2002 Damir Zucic */
/*=============================================================================
prepare_oc.c
Purpose:
Prepare O-C vector, used to check the hydrogen bond angle. This
function assumes that the atom you specify is an oxygen atom. No
check is done!
Input:
(1) Pointer to VectorS structure.
(2) Pointer to AtomS structure.
(3) Pointer to MolComplexS structure, pointing to the first such
structure.
(3) Macromolecular complex index.
Output:
(1) O-C vector may be prepared.
(2) Return value.
Return value:
(1) Positive on success.
(2) Negative on failure.
========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 "typedefs.h"
/*======prepare O-C vector:==================================================*/
int PrepareOCVector_ (VectorS *O_C_vectorSP, AtomS *atom1SP,
MolComplexS *mol_complexSP, int mol_complexI)
{
int bondsN, bondI;
int carbon_foundF;
TrueBondS *curr_bondSP;
int neighbor_mol_complexI;
AtomS *atom2SP;
/* Prepare and check the number of bonds associated with a given atom: */
bondsN = atom1SP->bondsN;
if (bondsN <= 0) return -1;
/* Try to find the carbon atom: */
carbon_foundF = 0;
for (bondI = 0; bondI < bondsN; bondI++)
{
/** Pointer to the current bond: **/
curr_bondSP = atom1SP->true_bondSA + bondI;
/** The neighbor should belong to the same macromol. complex: **/
neighbor_mol_complexI = curr_bondSP->neighbor_mol_complexI;
if (neighbor_mol_complexI != mol_complexI) continue;
/** Pointer to the neighboring atom: **/
atom2SP = (mol_complexSP + neighbor_mol_complexI)->atomSP +
curr_bondSP->neighbor_arrayI;
/** Check is neighboring atom carbon: **/
if (strcmp (atom2SP->raw_atomS.chemical_symbolA, " C") != 0) continue;
/** If this point is reached, the neighboring **/
/** atom is carbon; prepare the O-C vector: **/
O_C_vectorSP->x = atom2SP->raw_atomS.x[0] - atom1SP->raw_atomS.x[0];
O_C_vectorSP->y = atom2SP->raw_atomS.y - atom1SP->raw_atomS.y;
O_C_vectorSP->z = atom2SP->raw_atomS.z[0] - atom1SP->raw_atomS.z[0];
/** Set the flag which says that carbon atom was found: **/
carbon_foundF = 1;
/** Break from the loop, job is done: **/
break;
}
/* Return negative value on failure: */
if (!carbon_foundF) return -2;
/* Return positive value on success: */
return 1;
}
/*===========================================================================*/
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