src/gromacs/gmxpreprocess/makeexclusiondistances.cpp

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  36 #include "gmxpre.h"
  37
  38 #include "makeexclusiondistances.h"
  39
  40 #include <string>
  41 #include <vector>
  42
  43 #include "gromacs/topology/atomprop.h"
  44 #include "gromacs/topology/atoms.h"
  45
  46 std::vector<real> makeExclusionDistances(const t_atoms* a, AtomProperties* aps, real defaultDistance, real scaleFactor)
  47 {
  48     std::vector<real> exclusionDistances;
  49
  50     if (a != nullptr)
  51     {
  52         exclusionDistances.reserve(a->nr);
  53         for (int i = 0; i < a->nr; ++i)
  54         {
  55             real value;
  56             if (!aps->setAtomProperty(epropVDW, std::string(*(a->resinfo[a->atom[i].resind].name)),
  57                                       std::string(*(a->atomname[i])), &value))
  58             {
  59                 value = defaultDistance;
  60             }
  61             else
  62             {
  63                 value *= scaleFactor;
  64             }
  65             exclusionDistances.push_back(value);
  66         }
  67     }
  68     return exclusionDistances;
  69 }