1 /* -*- c++ -*- ----------------------------------------------------------
2    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
3    https://www.lammps.org/, Sandia National Laboratories
4    Steve Plimpton, sjplimp@sandia.gov
5 
6    Copyright (2003) Sandia Corporation.  Under the terms of Contract
7    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
8    certain rights in this software.  This software is distributed under
9    the GNU General Public License.
10 
11    See the README file in the top-level LAMMPS directory.
12 ------------------------------------------------------------------------- */
13 
14 #ifndef LMP_MLIAP_MODEL_H
15 #define LMP_MLIAP_MODEL_H
16 
17 #include "pointers.h"
18 
19 namespace LAMMPS_NS {
20 
21 class MLIAPModel : protected Pointers {
22  public:
23   MLIAPModel(LAMMPS *, char *);
24   virtual ~MLIAPModel();
25   void set_ndescriptors(int);
26   void set_nelements(int);
27   virtual int get_nparams() = 0;
28   virtual int get_gamma_nnz(class MLIAPData *) = 0;
29   virtual void compute_gradients(class MLIAPData *) = 0;
30   virtual void compute_gradgrads(class MLIAPData *) = 0;
31   virtual void compute_force_gradients(class MLIAPData *) = 0;
32   virtual void init();
33   virtual double memory_usage() = 0;
34   int nelements;         // # of unique elements
35   int nonlinearflag;     // 1 if gradient() requires descriptors
36   int ndescriptors;      // number of descriptors
37   int nparams;           // number of parameters per element
38   double **coeffelem;    // element coefficients
39 
40  protected:
41   virtual void read_coeffs(char *) = 0;
42 };
43 
44 class MLIAPModelSimple : public MLIAPModel {
45  public:
46   MLIAPModelSimple(LAMMPS *, char *);
~MLIAPModelSimple()47   ~MLIAPModelSimple(){};
48   virtual double memory_usage();
49 
50  protected:
51   virtual void read_coeffs(char *);
52 };
53 
54 }    // namespace LAMMPS_NS
55 
56 #endif
57