Commit 683023d8 authored by Stan Moore's avatar Stan Moore
Browse files

Adding alloc flag to ev_setup

parent 79b005dc

src/angle.cpp

+11 −7
Original line number Diff line number Diff line
@@ -76,7 +76,7 @@ void Angle::init() 
   see integrate::ev_set() for values of eflag (0-3) and vflag (0-6)

------------------------------------------------------------------------- */



void Angle::ev_setup(int eflag, int vflag)

void Angle::ev_setup(int eflag, int vflag, int alloc)

{

  int i,n;
@@ -94,25 +94,29 @@ void Angle::ev_setup(int eflag, int vflag) 


  if (eflag_atom && atom->nmax > maxeatom) {

    maxeatom = atom->nmax;

    if (alloc) {

      memory->destroy(eatom);

      memory->create(eatom,comm->nthreads*maxeatom,"angle:eatom");

    }

  }

  if (vflag_atom && atom->nmax > maxvatom) {

    maxvatom = atom->nmax;

    if (alloc) {

      memory->destroy(vatom);

      memory->create(vatom,comm->nthreads*maxvatom,6,"angle:vatom");

    }

  }



  // zero accumulators



  if (eflag_global) energy = 0.0;

  if (vflag_global) for (i = 0; i < 6; i++) virial[i] = 0.0;

  if (eflag_atom) {

  if (eflag_atom && alloc) {

    n = atom->nlocal;

    if (force->newton_bond) n += atom->nghost;

    for (i = 0; i < n; i++) eatom[i] = 0.0;

  }

  if (vflag_atom) {

  if (vflag_atom && alloc) {

    n = atom->nlocal;

    if (force->newton_bond) n += atom->nghost;

    for (i = 0; i < n; i++) {

src/angle.h

+1 −1
Original line number Diff line number Diff line
@@ -58,7 +58,7 @@ class Angle : protected Pointers { 
  int vflag_either,vflag_global,vflag_atom;

  int maxeatom,maxvatom;



  void ev_setup(int, int);

  void ev_setup(int, int, int alloc = 1);

  void ev_tally(int, int, int, int, int, double, double *, double *,

                double, double, double, double, double, double);

};

src/bond.cpp

+11 −7
Original line number Diff line number Diff line
@@ -79,7 +79,7 @@ void Bond::init() 
   see integrate::ev_set() for values of eflag (0-3) and vflag (0-6)

------------------------------------------------------------------------- */



void Bond::ev_setup(int eflag, int vflag)

void Bond::ev_setup(int eflag, int vflag, int alloc)

{

  int i,n;
@@ -97,25 +97,29 @@ void Bond::ev_setup(int eflag, int vflag) 


  if (eflag_atom && atom->nmax > maxeatom) {

    maxeatom = atom->nmax;

    if (alloc) {

      memory->destroy(eatom);

      memory->create(eatom,comm->nthreads*maxeatom,"bond:eatom");

    }

  }

  if (vflag_atom && atom->nmax > maxvatom) {

    maxvatom = atom->nmax;

    if (alloc) {

      memory->destroy(vatom);

      memory->create(vatom,comm->nthreads*maxvatom,6,"bond:vatom");

    }

  }



  // zero accumulators



  if (eflag_global) energy = 0.0;

  if (vflag_global) for (i = 0; i < 6; i++) virial[i] = 0.0;

  if (eflag_atom) {

  if (eflag_atom && alloc) {

    n = atom->nlocal;

    if (force->newton_bond) n += atom->nghost;

    for (i = 0; i < n; i++) eatom[i] = 0.0;

  }

  if (vflag_atom) {

  if (vflag_atom && alloc) {

    n = atom->nlocal;

    if (force->newton_bond) n += atom->nghost;

    for (i = 0; i < n; i++) {

src/bond.h

+1 −1
Original line number Diff line number Diff line
@@ -60,7 +60,7 @@ class Bond : protected Pointers { 
  int vflag_either,vflag_global,vflag_atom;

  int maxeatom,maxvatom;



  void ev_setup(int, int);

  void ev_setup(int, int, int alloc = 1);

  void ev_tally(int, int, int, int, double, double, double, double, double);

};

src/dihedral.cpp

+11 −7
Original line number Diff line number Diff line
@@ -76,7 +76,7 @@ void Dihedral::init() 
   see integrate::ev_set() for values of eflag (0-3) and vflag (0-6)

------------------------------------------------------------------------- */



void Dihedral::ev_setup(int eflag, int vflag)

void Dihedral::ev_setup(int eflag, int vflag, int alloc)

{

  int i,n;
@@ -94,25 +94,29 @@ void Dihedral::ev_setup(int eflag, int vflag) 


  if (eflag_atom && atom->nmax > maxeatom) {

    maxeatom = atom->nmax;

    if (alloc) {

      memory->destroy(eatom);

      memory->create(eatom,comm->nthreads*maxeatom,"dihedral:eatom");

    }

  }

  if (vflag_atom && atom->nmax > maxvatom) {

    maxvatom = atom->nmax;

    if (alloc) {

      memory->destroy(vatom);

      memory->create(vatom,comm->nthreads*maxvatom,6,"dihedral:vatom");

    }

  }



  // zero accumulators



  if (eflag_global) energy = 0.0;

  if (vflag_global) for (i = 0; i < 6; i++) virial[i] = 0.0;

  if (eflag_atom) {

  if (eflag_atom && alloc) {

    n = atom->nlocal;

    if (force->newton_bond) n += atom->nghost;

    for (i = 0; i < n; i++) eatom[i] = 0.0;

  }

  if (vflag_atom) {

  if (vflag_atom && alloc) {

    n = atom->nlocal;

    if (force->newton_bond) n += atom->nghost;

    for (i = 0; i < n; i++) {

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