| Bsoft 2.0.5 Bernard's software package

rwatomprop.h
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1
9 #include <Bstring.h>
10
11 #ifndef _Batomtype_
12 /************************************************************************
13 @Object: struct Batomtype
14 @Description:
15 A structure for an atom type.
16 @Features:
17 This defines all the properties of an atom type.
18 *************************************************************************/
19 struct Batomtype {
20 Batomtype* next; // Link to next atom type if not NULL
21 int z; // Atomic number
22 char el[4]; // Element
23 char name[8]; // Atom name
24 float mass; // Atomic mass
25 float oxid; // Oxidation state
26 float bond; // Bond length
27 float vdw; // VdW radius
28 unsigned char color[4]; // RGBA colour
29 float sfa[5]; // Cromer-Mann coefficients
30 float sfb[5];
31 float sfc;
32 long number; // Number of this type
33 } ;
34
35 #define _Batomtype_
36 #endif
37
38 /* Function prototypes */
39 Batomtype* get_atom_properties(Bstring& filename);
40 int write_atom_properties(Bstring& filename, Batomtype* at);
41 Batomtype* atom_type_add(Batomtype** atype, const char* aname);
42 int atom_type_kill(Batomtype* atype);
43
44
Batomtype::number
long number
Definition: rwatomprop.h:32
get_atom_properties
Batomtype * get_atom_properties(Bstring &filename)
Reading atomic properties from parameter files.
Definition: rwatomprop.cpp:47
Batomtype::next
Batomtype * next
Definition: rwatomprop.h:20
atom_type_add
Batomtype * atom_type_add(Batomtype **atype, const char *aname)
Adds an atom type structure to a linked list.
Definition: rwatomprop.cpp:144
Batomtype::mass
float mass
Definition: rwatomprop.h:24
Batomtype::sfb
float sfb[5]
Definition: rwatomprop.h:30
Batomtype::sfc
float sfc
Definition: rwatomprop.h:31
Batomtype::bond
float bond
Definition: rwatomprop.h:26
Batomtype
Definition: rwatomprop.h:19
Batomtype::name
char name[8]
Definition: rwatomprop.h:23
Batomtype::z
int z
Definition: rwatomprop.h:21
Bstring
Definition: Bstring.h:29
Batomtype::color
unsigned char color[4]
Definition: rwatomprop.h:28
Batomtype::el
char el[4]
Definition: rwatomprop.h:22
Batomtype::sfa
float sfa[5]
Definition: rwatomprop.h:29
Bstring.h
Header file for the string class.
write_atom_properties
int write_atom_properties(Bstring &filename, Batomtype *at)
Writing atomic properties from parameter files.
Definition: rwatomprop.cpp:113
Batomtype::oxid
float oxid
Definition: rwatomprop.h:25
Batomtype::vdw
float vdw
Definition: rwatomprop.h:27
atom_type_kill
int atom_type_kill(Batomtype *atype)
Destroys an atom type.
Definition: rwatomprop.cpp:177