blob: c130ba27a34da433d9c965d11a7eaa48b0dfb8d2 (
plain)
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
91
|
// Copyright 2008 Nanorex, Inc. See LICENSE file for details.
#ifndef NX_ATOMDATA_H
#define NX_ATOMDATA_H
#include <openbabel/generic.h>
#define NXAtomDataType OBGenericDataType::CustomData1
#ifndef OB_ATOM_H
#include <openbabel/atom.h>
#endif
using namespace OpenBabel;
#include <string>
#include <cassert>
namespace Nanorex {
/* CLASS: NXAtomData */
/**
* A set of Nanorex-specific data stored in OBAtom objects.
*
* @ingroup ChemistryDataModel, NanorexInterface
*/
class NXAtomData : public OBGenericData {
public:
// typedef enum { DEF = 0, INV, VDW, LIN, CPK, TUB, NUM_STYLES } RenderStyleID;
NXAtomData(int atomicNum)
{ _type = NXAtomDataType; _atomicNum = atomicNum; }
void setAtomicNum(int atomicNum) { _atomicNum = atomicNum; }
int const& getAtomicNum(void) const { return _atomicNum; }
void setIdx(int idx) { _idx = idx; }
int getIdx() const { return _idx; }
// void SetRenderStyle(RenderStyleID rsid) { _rsid = rsid; }
// RenderStyleID const& GetRenderStyle(void) const { return _rsid; }
void setRenderStyleCode(std::string const& renderStyleCode) {
_renderStyleCode = renderStyleCode;
}
std::string const& getRenderStyleCode(void) const {
return _renderStyleCode;
}
void setDnaBaseName(char const& name) { dnaBaseName = name; }
char const& getDnaBaseName(void) const { return dnaBaseName; }
std::vector<void const*> const& getSupplementalData(void) const
{ return supplementalData; }
void setSupplementalData(std::vector<void const *> const& suppData)
{ supplementalData = suppData; }
void addSupplementalData(void const *dataPtr)
{ supplementalData.push_back(dataPtr); }
// static char const *const GetRenderStyleName(RenderStyleID rsid)
// { return _s_renderStyleNames[rsid]; }
private:
int _atomicNum;
int _idx;
std::string _renderStyleCode;
char dnaBaseName;
std::vector<void const*> supplementalData;
// static char const *const _s_renderStyleNames[NUM_STYLES];
};
/// @fixme relocate to a better place
inline int get_NV1_atom_idx(OBAtom *const atomPtr)
{
assert(atomPtr->HasData(NXAtomDataType));
NXAtomData *atomData = static_cast<NXAtomData*>(atomPtr->GetData(NXAtomDataType));
int idx = atomData->getIdx();
return idx;
}
} // Nanorex::
#endif // NX_ATOM_H
|
