src/gromacs/mimic/utilities.cpp

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  35
  36 #include "gmxpre.h"
  37
  38 #include "utilities.h"
  39
  40 #include "gromacs/topology/topology.h"
  41
  42 std::vector<int> genQmmmIndices(const gmx_mtop_t &mtop)
  43 {
  44     std::vector<int>       output;
  45     int                    global_at = 0;
  46     const unsigned char   *grpnr     = mtop.groups.groupNumbers[SimulationAtomGroupType::QuantumMechanics].data();
  47     for (const gmx_molblock_t &molb : mtop.molblock)
  48     {
  49         for (int mol = 0; mol < molb.nmol; ++mol)
  50         {
  51             for (int n_atom = 0; n_atom < mtop.moltype[molb.type].atoms.nr; ++n_atom)
  52             {
  53                 if (!grpnr || !grpnr[global_at])
  54                 {
  55                     output.push_back(global_at);
  56                 }
  57                 ++global_at;
  58             }
  59         }
  60     }
  61     return output;
  62 }