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MAINT: DumpNetCDF and DumpNetCDFMPIIO need access to thermo output.

This commit is contained in:
Lars Pastewka 2017-06-08 23:18:54 +02:00
parent bd83c7c7f9
commit 10d2e7c380
2 changed files with 15 additions and 0 deletions
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9
src/thermo.cpp
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@ -402,6 +402,15 @@ void Thermo::compute(int flag)
firststep = 1; firststep = 1;
} }
/* ----------------------------------------------------------------------
call function to compute property
------------------------------------------------------------------------- */
void Thermo::call_vfunc(int ifield)
{
(this->*vfunc[ifield])();
}
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
check for lost atoms, return current number of atoms check for lost atoms, return current number of atoms
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */

6
src/thermo.h
View File

@ -18,8 +18,13 @@
namespace LAMMPS_NS { namespace LAMMPS_NS {
class DumpNetCDF;
class DumpNetCDFMPIIO;
class Thermo : protected Pointers { class Thermo : protected Pointers {
friend class MinCG; // accesses compute_pe friend class MinCG; // accesses compute_pe
friend class DumpNetCDF; // accesses thermo properties
friend class DumpNetCDFMPIIO; // accesses thermo properties
public: public:
char *style; char *style;
@ -112,6 +117,7 @@ class Thermo : protected Pointers {
typedef void (Thermo::*FnPtr)(); typedef void (Thermo::*FnPtr)();
void addfield(const char *, FnPtr, int); void addfield(const char *, FnPtr, int);
FnPtr *vfunc; // list of ptrs to functions FnPtr *vfunc; // list of ptrs to functions
void call_vfunc(int ifield);
void compute_compute(); // functions that compute a single value void compute_compute(); // functions that compute a single value
void compute_fix(); // via calls to Compute,Fix,Variable classes void compute_fix(); // via calls to Compute,Fix,Variable classes