NAMD
ComputeAniso.inl
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1 
7 #ifndef COMPUTEANISO_INL
8 #define COMPUTEANISO_INL
9 
10 #include "ComputeAniso.h"
11 
12 inline AnisoElem::AnisoElem() { ; }
13 
14 inline AnisoElem::AnisoElem(AtomID atom0, const TupleSignature *sig, const AnisoValue *v){
15  NAMD_die("Can't use Aniso with memory optimized version of NAMD.");
16  // atomID[0] = atom0;
17  // atomID[1] = atom0 + sig->offset[0];
18  // atomID[2] = atom0 + sig->offset[1];
19  // atomID[3] = atom0 + sig->offset[2];
20  // value = &v[sig->tupleParamType];
21 }
22 
23 inline AnisoElem::AnisoElem(const Aniso *a, const AnisoValue *v)
24  {
25  atomID[0] = a->atom1;
26  atomID[1] = a->atom2;
27  atomID[2] = a->atom3;
28  atomID[3] = a->atom4;
29  value = a; // expect v to be NULL
30  }
31 
32 inline AnisoElem::AnisoElem(AtomID atom0, AtomID atom1,
33  AtomID atom2, AtomID atom3)
34  {
35  // do not rearrange atom ordering of Aniso
36  // the first atom is special
37  atomID[0] = atom0;
38  atomID[1] = atom1;
39  atomID[2] = atom2;
40  atomID[3] = atom3;
41  }
42 
43 inline int AnisoElem::operator==(const AnisoElem &a) const
44  {
45  return (a.atomID[0] == atomID[0] && a.atomID[1] == atomID[1] &&
46  a.atomID[2] == atomID[2] && a.atomID[3] == atomID[3]);
47  }
48 
49 inline int AnisoElem::operator<(const AnisoElem &a) const
50  {
51  return (atomID[0] < a.atomID[0] ||
52  (atomID[0] == a.atomID[0] &&
53  (atomID[1] < a.atomID[1] ||
54  (atomID[1] == a.atomID[1] &&
55  (atomID[2] < a.atomID[2] ||
56  (atomID[2] == a.atomID[2] &&
57  atomID[3] < a.atomID[3]
58  ))))));
59  }
60 
61 #endif
62 
int32 atom2
Definition: structures.h:133
int AtomID
Definition: NamdTypes.h:29
int32 atom3
Definition: structures.h:134
int operator==(const AnisoElem &a) const
int operator<(const AnisoElem &a) const
void NAMD_die(const char *err_msg)
Definition: common.C:83
int32 atom1
Definition: structures.h:132
AtomID atomID[size]
Definition: ComputeAniso.h:22
int32 atom4
Definition: structures.h:135
const AnisoValue * value
Definition: ComputeAniso.h:43