Searched refs:maxAtom (Results 1 – 10 of 10) sorted by relevance
167 int maxAtom; //!< The maximum atom index member182 extremes.maxAtom = ilist.iatoms[i + 2]; in vsiteConstructRange()186 extremes.maxAtom = std::max(extremes.maxAtom, ilist.iatoms[j]); in vsiteConstructRange()211 extremes.maxAtom = std::max(extremes.maxAtom, atomJ); in constraintAtomRange()315 else if (extremes.maxAtom <= lastAtom) in detectGroup()612 int maxAtom = -1; in computeMaxUpdateGroupRadius() local619 maxAtom = a; in computeMaxUpdateGroupRadius()622 GMX_ASSERT(maxAtom >= 0 || !settles.empty(), in computeMaxUpdateGroupRadius()624 if (maxAtom < 0) in computeMaxUpdateGroupRadius()634 for (const int constraint : at2con[maxAtom]) in computeMaxUpdateGroupRadius()[all …]
108 int maxAtom = asc.ac; in setPositions() local110 for (int i = freqAtom0; i < maxAtom; i++) { in setPositions()
75 unsigned maxAtom() const;
442 int aux = (int)convert.maxAtom();469 REQUIRE(convert.maxAtom() == 5);505 REQUIRE(convert.maxAtom() == 3);524 REQUIRE(convert.maxAtom() == 2);533 REQUIRE(convert.maxAtom() == 3);
698 int maxAtom(0); in _orient() local706 maxAtom = i; in _orient()711 double angle(-atan2(_oricoor[maxAtom][1], _oricoor[maxAtom][0])); in _orient()723 angle = -atan2(_oricoor[maxAtom][0], _oricoor[maxAtom][2]); in _orient()
178 unsigned SmodelsConvert::maxAtom() const { in maxAtom() function in Potassco::SmodelsConvert
6991 AT_NUMB last_atom[LAST_AT_LEN], curAtom, maxAtom; in ParseSegmentConnections() local7087 maxAtom = 0; in ParseSegmentConnections()7126 if ( maxAtom < curAtom ) in ParseSegmentConnections()7127 maxAtom = curAtom; in ParseSegmentConnections()7133 if ( maxAtom < nNumAtoms && nNumBonds ) { in ParseSegmentConnections()7134 maxAtom = nNumAtoms; in ParseSegmentConnections()7166 if ( maxAtom < curAtom ) in ParseSegmentConnections()7167 maxAtom = curAtom; in ParseSegmentConnections()7188 nNumAtoms = (int)maxAtom; /* 0 if empty connection table and no bonds present */ in ParseSegmentConnections()7246 if ( last_atom[num_open] > maxAtom ) { in ParseSegmentConnections()