00001 00007 #ifndef COMPUTEANISO_INL 00008 #define COMPUTEANISO_INL 00009 00010 #include "ComputeAniso.h" 00011 00012 inline AnisoElem::AnisoElem() { ; } 00013 00014 inline AnisoElem::AnisoElem(AtomID atom0, const TupleSignature *sig, const AnisoValue *v){ 00015 NAMD_die("Can't use Aniso with memory optimized version of NAMD."); 00016 // atomID[0] = atom0; 00017 // atomID[1] = atom0 + sig->offset[0]; 00018 // atomID[2] = atom0 + sig->offset[1]; 00019 // atomID[3] = atom0 + sig->offset[2]; 00020 // value = &v[sig->tupleParamType]; 00021 } 00022 00023 inline AnisoElem::AnisoElem(const Aniso *a, const AnisoValue *v) 00024 { 00025 atomID[0] = a->atom1; 00026 atomID[1] = a->atom2; 00027 atomID[2] = a->atom3; 00028 atomID[3] = a->atom4; 00029 value = a; // expect v to be NULL 00030 } 00031 00032 inline AnisoElem::AnisoElem(AtomID atom0, AtomID atom1, 00033 AtomID atom2, AtomID atom3) 00034 { 00035 // do not rearrange atom ordering of Aniso 00036 // the first atom is special 00037 atomID[0] = atom0; 00038 atomID[1] = atom1; 00039 atomID[2] = atom2; 00040 atomID[3] = atom3; 00041 } 00042 00043 inline int AnisoElem::operator==(const AnisoElem &a) const 00044 { 00045 return (a.atomID[0] == atomID[0] && a.atomID[1] == atomID[1] && 00046 a.atomID[2] == atomID[2] && a.atomID[3] == atomID[3]); 00047 } 00048 00049 inline int AnisoElem::operator<(const AnisoElem &a) const 00050 { 00051 return (atomID[0] < a.atomID[0] || 00052 (atomID[0] == a.atomID[0] && 00053 (atomID[1] < a.atomID[1] || 00054 (atomID[1] == a.atomID[1] && 00055 (atomID[2] < a.atomID[2] || 00056 (atomID[2] == a.atomID[2] && 00057 atomID[3] < a.atomID[3] 00058 )))))); 00059 } 00060 00061 #endif 00062
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