src/gromacs/gmxpreprocess/makeexclusiondistances.cpp

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  35 #include "gmxpre.h"
  36
  37 #include "makeexclusiondistances.h"
  38
  39 #include <string>
  40 #include <vector>
  41
  42 #include "gromacs/topology/atomprop.h"
  43 #include "gromacs/topology/atoms.h"
  44
  45 std::vector<real>
  46 makeExclusionDistances(const t_atoms *a, AtomProperties *aps,
  47                        real defaultDistance, real scaleFactor)
  48 {
  49     std::vector<real> exclusionDistances;
  50
  51     if (a != nullptr)
  52     {
  53         exclusionDistances.reserve(a->nr);
  54         for (int i = 0; i < a->nr; ++i)
  55         {
  56             real        value;
  57             if (!aps->setAtomProperty(epropVDW,
  58                                       std::string(*(a->resinfo[a->atom[i].resind].name)),
  59                                       std::string(*(a->atomname[i])), &value))
  60             {
  61                 value = defaultDistance;
  62             }
  63             else
  64             {
  65                 value *= scaleFactor;
  66             }
  67             exclusionDistances.push_back(value);
  68         }
  69     }
  70     return exclusionDistances;
  71 }