| Bsoft 2.0.5 Bernard's software package

rwresprop.h
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1
9 #include "Bstring.h"
10
11 /* Constants */
12 #define MAXRES 25 // Maximum number of different residues
13
14 #ifndef _Brestype_
15 /************************************************************************
16 @Object: struct Bresidue_type
17 @Description:
18 Residue type property structure.
19 @Features:
20 A residue type may be identified by either a one- or three-letter code.
21 *************************************************************************/
22 struct Bresidue_type {
23 Bresidue_type* next; // Link to next residue type if not NULL
24 char c; // Single letter representation
25 char cod[3]; // Three-letter representation
26 float mass; // Residue mass
27 float vol; // Residue volume
28 float ext; // Residue extension
29 float extsd; // Residue extension standard deviation
30 float charge; // Residue charge
31 float hphob; // Residue hydrophobicity
32 float comp[5]; // Composition: HCNOS
33 } ;
34
35 /************************************************************************
36 @Object: struct Bresidue_matrix
37 @Description:
38 Residue relationship matrix.
39 @Features:
40 A pairwise residue relationship matrix to encode a property such
41 as similarity.
42 *************************************************************************/
43 /* Residue relationship matrix (similarity) */
44 struct Bresidue_matrix {
45 int n; // Number of symbols for matrix
46 Bstring c; // Symbol list for matrix (n characters)
47 float* m; // nxn Matrix (similarity)
48 } ;
49
50 #define _Brestype_
51 #endif
52
53 /* Function prototypes */
54 Bresidue_type* get_residue_properties(Bstring& filename);
55 int write_residue_properties(Bstring& filename, Bresidue_type* rt);
56 Bresidue_matrix* get_residue_matrix(Bstring& filename);
57 int residue_matrix_kill(Bresidue_matrix* resmat);
58
59
Bresidue_type::hphob
float hphob
Definition: rwresprop.h:31
Bresidue_type::comp
float comp[5]
Definition: rwresprop.h:32
Bresidue_matrix::m
float * m
Definition: rwresprop.h:47
Bresidue_type::c
char c
Definition: rwresprop.h:24
Bresidue_type::mass
float mass
Definition: rwresprop.h:26
get_residue_matrix
Bresidue_matrix * get_residue_matrix(Bstring &filename)
Reading a residue matrix from a file.
Definition: rwresprop.cpp:164
Bresidue_type::extsd
float extsd
Definition: rwresprop.h:29
residue_matrix_kill
int residue_matrix_kill(Bresidue_matrix *resmat)
Deallocating a residue matrix.
Definition: rwresprop.cpp:208
Bresidue_type::charge
float charge
Definition: rwresprop.h:30
Bresidue_type
Definition: rwresprop.h:22
Bresidue_type::ext
float ext
Definition: rwresprop.h:28
Bresidue_matrix
Definition: rwresprop.h:44
Bresidue_matrix::n
int n
Definition: rwresprop.h:45
Bresidue_matrix::c
Bstring c
Definition: rwresprop.h:46
Bstring
Definition: Bstring.h:29
get_residue_properties
Bresidue_type * get_residue_properties(Bstring &filename)
Reading residue properties from parameter files.
Definition: rwresprop.cpp:99
Bstring.h
Header file for the string class.
write_residue_properties
int write_residue_properties(Bstring &filename, Bresidue_type *rt)
Writing residue properties from a parameter file.
Definition: rwresprop.cpp:152
Bresidue_type::vol
float vol
Definition: rwresprop.h:27
Bresidue_type::cod
char cod[3]
Definition: rwresprop.h:25
Bresidue_type::next
Bresidue_type * next
Definition: rwresprop.h:23