| version 1.1057 | version 1.1058 |
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| public: | public: |
| ResizeArray<plint> pairlisti; | ResizeArray<plint> pairlisti; |
| ResizeArray<BigReal> r2list; | ResizeArray<BigReal> r2list; |
| | |
| | // DMK - Atom Sort |
| | // NOTE : TODO : For pair nonbonded compute objects, these arrays are needed |
| | // for the atom sorting code. However, grouplist and fixglist will not be |
| | // used if these arrays are so they could overlap in memory. TODO: Find a |
| | // way to allow them to use the same memory. For now, it's not much memory |
| | // so just keep them separate because of the type differences. I haven't |
| | // looked through all the details yet, but could probably just use the |
| | // larger type and cast the pointer type as needed for the other one to |
| | // ensure there is enough memory in both cases. |
| | #if NAMD_ComputeNonbonded_SortAtoms != 0 |
| | ResizeArray<SortEntry> atomSort_0_sortValues__; |
| | ResizeArray<SortEntry> atomSort_1_sortValues__; |
| | ResizeArray<BigReal> p_0_sortValues; |
| | #endif |
| | |
| ResizeArray<plint> grouplist; | ResizeArray<plint> grouplist; |
| ResizeArray<plint> fixglist; | ResizeArray<plint> fixglist; |
| ResizeArray<plint> goodglist; | ResizeArray<plint> goodglist; |
| |
| | |
| int numAtoms[2]; | int numAtoms[2]; |
| | |
| | // DMK - Atom Separation (water vs. non-water) |
| | #if NAMD_SeparateWaters != 0 |
| | int numWaterAtoms[2]; |
| | #endif |
| | |
| BigReal *reduction; | BigReal *reduction; |
| BigReal *pressureProfileReduction; | BigReal *pressureProfileReduction; |
| | |