1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
|
/* Copyright (C) 2001 Damir Zucic */
/*=============================================================================
extract_nca.c
Purpose:
Extract N and CA coordinates for a given residue.
Input:
(1) Pointer to VectorS structure, where N coord. will be stored.
(2) Pointer to VectorS structure, where CA coord. will be stored.
(3) Pointer to AtomS structure, pointing to the first element of
the atomic array.
(4) Index of the first atom of a given residue.
(5) Index of the last atom of a given residue.
Output:
(1) VectorS structures filled with data.
(2) Return value.
Return value:
(1) The number of successfully extracted vectors (at least zero,
at most two).
Notes:
(1) Some files contain more than one entry for some atoms. Garlic
uses only the first entry and discards other entries for the
same atom.
========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"
/*======extract N and CA coordinates:========================================*/
int ExtractNCA_ (VectorS *N_vectorSP, VectorS *CA_vectorSP,
AtomS *atomSP, size_t atom_startI, size_t atom_endI)
{
int vectors_extractedN = 0;
size_t atomI;
AtomS *curr_atomSP;
int N_foundF = 0, CA_foundF = 0;
/* Scan the given residue: */
for (atomI = atom_startI; atomI <= atom_endI; atomI++)
{
/* Pointer to the current atom: */
curr_atomSP = atomSP + atomI;
/* N: */
if (strcmp (curr_atomSP->raw_atomS.pure_atom_nameA, "N") == 0)
{
if (N_foundF) continue;
N_vectorSP->x = curr_atomSP->raw_atomS.x[0];
N_vectorSP->y = curr_atomSP->raw_atomS.y;
N_vectorSP->z = curr_atomSP->raw_atomS.z[0];
vectors_extractedN++;
N_foundF = 1;
}
/* CA: */
else if (strcmp (curr_atomSP->raw_atomS.pure_atom_nameA, "CA") == 0)
{
if (CA_foundF) continue;
CA_vectorSP->x = curr_atomSP->raw_atomS.x[0];
CA_vectorSP->y = curr_atomSP->raw_atomS.y;
CA_vectorSP->z = curr_atomSP->raw_atomS.z[0];
vectors_extractedN++;
CA_foundF = 1;
}
}
/* Return the number of extracted vectors: */
return vectors_extractedN;
}
/*===========================================================================*/
|
