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_DESCRIPTOR_H
15 #define LMP_MLIAP_DESCRIPTOR_H
16 
17 #include "pointers.h"
18 
19 namespace LAMMPS_NS {
20 
21 class MLIAPDescriptor : protected Pointers {
22  public:
23   MLIAPDescriptor(LAMMPS *);
24   virtual ~MLIAPDescriptor();
25   virtual void compute_descriptors(class MLIAPData *) = 0;
26   virtual void compute_forces(class MLIAPData *) = 0;
27   virtual void compute_force_gradients(class MLIAPData *) = 0;
28   virtual void compute_descriptor_gradients(class MLIAPData *) = 0;
29   virtual void init() = 0;
30   virtual double memory_usage();
31 
32   int ndescriptors;    // number of descriptors
33   int nelements;       // # of unique elements
34   char **elements;     // names of unique elements
35   double **cutsq;      // nelem x nelem rcutsq values
36   double cutmax;       // maximum cutoff needed
37   double *radelem;     // element radii
38   double *wjelem;      // elements weights
39  protected:
40 };
41 
42 }    // namespace LAMMPS_NS
43 
44 #endif
45