Commit afed8bb9 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

make changes to pass compilation test 

- move MEAM class into LAMMPS_NS namespace
- move inclusion of meam.h header to pair_meamc.cpp to reduce namespace pollution
- use forward declaration for MEAM class reference
- make that class reference a pointer and add a destructor
- replace MAX/MIN macros with versions compatible with older compilers
parent 03c93b31

src/USER-MEAMC/meam.h

+46 −53
Original line number Diff line number Diff line
@@ -9,6 +9,8 @@ extern "C" { 
    double fm_exp(double);

}



namespace LAMMPS_NS {



typedef enum { FCC, BCC, HCP, DIM, DIA, B1, C11, L12, B2 } lattice_t;



typedef struct
@@ -18,6 +20,11 @@ typedef struct 
} allocatable_double_2d;



class MEAM {

 public:

  MEAM() {};

  ~MEAM() {

    meam_cleanup_();

  }

 private:

  // cutforce = force cutoff

  // cutforcesq = force cutoff squared
@@ -138,23 +145,8 @@ void meam_setup_global_(int*, int*, double*, int*, double*, double*, double*, do 
};



// Functions we need for compat

#ifndef max

#define max(a, b)                                                              \

  ({                                                                           \

    __typeof__(a) _a = (a);                                                    \

    __typeof__(b) _b = (b);                                                    \

    _a > _b ? _a : _b;                                                         \

  })

#endif



#ifndef min

#define min(a, b)                                                              \

  ({                                                                           \

    __typeof__(a) _a = (a);                                                    \

    __typeof__(b) _b = (b);                                                    \

    _a < _b ? _a : _b;                                                         \

  })

#endif

#define MIN(A,B) ((A) < (B) ? (A) : (B))

#define MAX(A,B) ((A) > (B) ? (A) : (B))



#define iszero(f) (fabs(f) < 1e-20)
@@ -215,5 +207,6 @@ Fortran Array Semantics in C. 
// access data with same index as used in fortran (1-based)

#define arr2(arr, i, j) arr.ptr[(arr.dim1) * (j - 1) + (i - 1)]



};



#endif

src/USER-MEAMC/meam_cleanup.cpp

+2 −0
Original line number Diff line number Diff line 
#include "meam.h"



using namespace LAMMPS_NS;



void

MEAM::meam_cleanup_(void)

{

src/USER-MEAMC/meam_dens_final.cpp

+1 −0
Original line number Diff line number Diff line 
#include "meam.h"

#include <math.h>



using namespace LAMMPS_NS;

// Extern "C" declaration has the form:

//

//  void meam_dens_final_(int *, int *, int *, int *, int *, double *, double *,

src/USER-MEAMC/meam_dens_init.cpp

+1 −0
Original line number Diff line number Diff line 
#include "meam.h"

#include <math.h>



using namespace LAMMPS_NS;

//     Extern "C" declaration has the form:

//

//  void meam_dens_init_(int *, int *, int *, double *, int *, int *, int *,

src/USER-MEAMC/meam_force.cpp

+3 −2
Original line number Diff line number Diff line 
#include "meam.h"

#include <math.h>



using namespace LAMMPS_NS;

//     Extern "C" declaration has the form:

//

//  void meam_force_(int *, int *, int *, double *, int *, int *, int *, double
@@ -112,9 +113,9 @@ MEAM::meam_force_(int* iptr, int* nmax, int* eflag_either, int* eflag_global, 
          ind = this->eltind[elti][eltj];

          pp = rij * this->rdrar + 1.0;

          kk = (int)pp;

          kk = min(kk, this->nrar - 1);

          kk = MIN(kk, this->nrar - 1);

          pp = pp - kk;

          pp = min(pp, 1.0);

          pp = MIN(pp, 1.0);

          phi = ((arr2(this->phirar3, kk, ind) * pp +

                  arr2(this->phirar2, kk, ind)) *

                   pp +

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