src/gromacs/gmxpreprocess/specbond.h

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  37
  38 #ifndef GMX_GMXPREPROCESS_SPECBOND_H
  39 #define GMX_GMXPREPROCESS_SPECBOND_H
  40
  41 #include <string>
  42 #include <vector>
  43
  44 #include "gromacs/math/vectypes.h"
  45
  46 struct t_atoms;
  47 struct SpecialBond;
  48
  49 struct DisulfideBond
  50 {
  51     int         firstResidue = -1, secondResidue = -1;
  52     std::string firstAtom, secondAtom;
  53 };
  54
  55 std::vector<DisulfideBond> makeDisulfideBonds(t_atoms* pdba, rvec x[], bool bInteractive, bool bVerbose);
  56
  57 std::vector<SpecialBond> generateSpecialBonds();
  58
  59 #endif