Unverified Commit a42c6889 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

address memory leak and C versus C++ programming issues in pair style polymorphic

parent bfe42e3f

src/MANYBODY/pair_polymorphic.cpp

+33 −25
Original line number Diff line number Diff line
@@ -47,26 +47,26 @@ PairPolymorphic::PairPolymorphic(LAMMPS *lmp) : Pair(lmp) 
  one_coeff = 1;



  nelements = 0;

  elements = NULL;

  match = NULL;

  pairParameters = NULL;

  tripletParameters = NULL;

  elem2param = NULL;

  elem3param = NULL;

  map = NULL;

  elements = nullptr;

  match = nullptr;

  pairParameters = nullptr;

  tripletParameters = nullptr;

  elem2param = nullptr;

  elem3param = nullptr;

  map = nullptr;

  epsilon = 0.0;

  neighsize = 0;

  firstneighV = NULL;

  firstneighW = NULL;

  firstneighW1 = NULL;

  delxV = NULL;

  delyV = NULL;

  delzV = NULL;

  drV = NULL;

  delxW = NULL;

  delyW = NULL;

  delzW = NULL;

  drW = NULL;

  firstneighV = nullptr;

  firstneighW = nullptr;

  firstneighW1 = nullptr;

  delxV = nullptr;

  delyV = nullptr;

  delzV = nullptr;

  drV = nullptr;

  delxW = nullptr;

  delyW = nullptr;

  delzW = nullptr;

  drW = nullptr;

}



/* ----------------------------------------------------------------------
@@ -79,8 +79,10 @@ PairPolymorphic::~PairPolymorphic() 
    for (int i = 0; i < nelements; i++) delete [] elements[i];

  delete [] elements;

  delete [] match;

  memory->destroy(pairParameters);

  memory->destroy(tripletParameters);



  delete [] pairParameters;

  delete [] tripletParameters;



  memory->destroy(elem2param);

  memory->destroy(elem3param);

  if (allocated) {
@@ -487,7 +489,7 @@ void PairPolymorphic::coeff(int narg, char **arg) 
    delete [] elements;

  }

  elements = new char*[atom->ntypes];

  for (i = 0; i < atom->ntypes; i++) elements[i] = NULL;

  for (i = 0; i < atom->ntypes; i++) elements[i] = nullptr;



  nelements = 0;

  for (i = 3; i < narg; i++) {
@@ -581,6 +583,7 @@ void PairPolymorphic::read_file(char *file) 
      eta = values.next_int();



      // map the elements in the potential file to LAMMPS atom types

      delete [] match;

      match = new int[nelements];



      for (int i = 0; i < nelements; i++) {
@@ -617,8 +620,10 @@ void PairPolymorphic::read_file(char *file) 
      // cutoffs

      npair = nelements*(nelements+1)/2;

      ntriple = nelements*nelements*nelements;

      pairParameters = (PairParameters*) memory->srealloc(pairParameters,npair*sizeof(PairParameters), "pair:pairParameters");

      tripletParameters = (TripletParameters*) memory->srealloc(tripletParameters,ntriple*sizeof(TripletParameters), "pair:tripletParameters");

      delete [] pairParameters;

      delete [] tripletParameters;

      pairParameters = new PairParameters[npair];

      tripletParameters = new TripletParameters[ntriple];



      for (int i = 0; i < npair; i++) {

        PairParameters & p = pairParameters[i];
@@ -641,9 +646,12 @@ void PairPolymorphic::read_file(char *file) 
  MPI_Bcast(&ntriple, 1, MPI_INT, 0, world);



  if(comm->me != 0) {

    delete [] match;

    match = new int[nelements];

    pairParameters = (PairParameters*) memory->srealloc(pairParameters,npair*sizeof(PairParameters), "pair:pairParameters");

    tripletParameters = (TripletParameters*) memory->srealloc(tripletParameters,ntriple*sizeof(TripletParameters), "pair:tripletParameters");

    delete [] pairParameters;

    delete [] tripletParameters;

    pairParameters = new PairParameters[npair];

    tripletParameters = new TripletParameters[ntriple];

  }



  MPI_Bcast(match, nelements, MPI_INT, 0, world);

src/MANYBODY/pair_polymorphic.h

+48 −38
Original line number Diff line number Diff line
@@ -50,14 +50,14 @@ class PairPolymorphic : public Pair { 
      xmax = 0.0;

      xmaxsq = xmax*xmax;

      vmax = 0.0;

      xs = NULL;

      ys = NULL;

      ys1 = NULL;

      ys2 = NULL;

      ys3 = NULL;

      ys4 = NULL;

      ys5 = NULL;

      ys6 = NULL;

      xs = nullptr;

      ys = nullptr;

      ys1 = nullptr;

      ys2 = nullptr;

      ys3 = nullptr;

      ys4 = nullptr;

      ys5 = nullptr;

      ys6 = nullptr;

    }

    tabularFunction(int n) {

      size = n;
@@ -88,14 +88,14 @@ class PairPolymorphic : public Pair { 
      ys6 = new double[n];

    }

    virtual ~tabularFunction() {

      if (xs) delete [] xs;

      if (ys) delete [] ys;

      if (ys1) delete [] ys1;

      if (ys2) delete [] ys2;

      if (ys3) delete [] ys3;

      if (ys4) delete [] ys4;

      if (ys5) delete [] ys5;

      if (ys6) delete [] ys6;

      delete [] xs;

      delete [] ys;

      delete [] ys1;

      delete [] ys2;

      delete [] ys3;

      delete [] ys4;

      delete [] ys5;

      delete [] ys6;

    }

    void set_xrange(double x1, double x2) {

      xmin = x1;
@@ -198,21 +198,21 @@ class PairPolymorphic : public Pair { 
    void resize(int n) {

      if (n != size) {

        size = n;

        if (xs) delete [] xs;

        delete [] xs;

        xs = new double[n];

        if (ys) delete [] ys;

        delete [] ys;

        ys = new double[n];

        if (ys1) delete [] ys1;

        delete [] ys1;

        ys1 = new double[n];

        if (ys2) delete [] ys2;

        delete [] ys2;

        ys2 = new double[n];

        if (ys3) delete [] ys3;

        delete [] ys3;

        ys3 = new double[n];

        if (ys4) delete [] ys4;

        delete [] ys4;

        ys4 = new double[n];

        if (ys5) delete [] ys5;

        delete [] ys5;

        ys5 = new double[n];

        if (ys6) delete [] ys6;

        delete [] ys6;

        ys6 = new double[n];

      }

    }
@@ -264,19 +264,29 @@ class PairPolymorphic : public Pair { 
      cut = 0.0;

      cutsq = 0.0;

      xi =  1.0;

      U = NULL;

      V = NULL;

      W = NULL;

      F = NULL;

      U = nullptr;

      V = nullptr;

      W = nullptr;

      F = nullptr;

    };

    ~PairParameters() {

      delete U;

      delete V;

      delete W;

      delete F;

    }

  };

  struct TripletParameters {

    class tabularFunction *P;

    class tabularFunction *G;

    TripletParameters() {

      P = NULL;

      G = NULL;

      P = nullptr;

      G = nullptr;

    };

    ~TripletParameters() {

      delete P;

      delete G;

    }

  };



  double epsilon;

CRA Git | Maintained and supported by SUSTech CRA and CCSE