initial import of adapted gREM code by David Stelter and Edyta Malolepsza

The following changes were made:
- the modifications to compute pressure were transferred to a derived class compute pressure/grem
- fix scaleforce was renamed to fix grem
- identifying the grem fix was simplified as fix grem passes an additional argument to compute pressure/grem
- dead code was removed in both files
- checking of arguments was tightened
This commit is contained in:
Axel Kohlmeyer
2016-11-13 18:44:10 -05:00
parent 9806da69f3
commit 20daf82463
6 changed files with 570 additions and 3 deletions

View File

@ -28,9 +28,9 @@ class ComputePressure : public Compute {
public:
ComputePressure(class LAMMPS *, int, char **);
virtual ~ComputePressure();
void init();
double compute_scalar();
void compute_vector();
virtual void init();
virtual double compute_scalar();
virtual void compute_vector();
void reset_extra_compute_fix(const char *);
protected: