MAINT: DumpNetCDF and DumpNetCDFMPIIO need access to thermo output. (10d2e7c3) · Commits · 郑智淋 / lammps

src/thermo.cpp

+9 −0

Original line number	Diff line number	Diff line
		@@ -402,6 +402,15 @@ void Thermo::compute(int flag)
		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
		------------------------------------------------------------------------- */

+6 −0

Original line number	Diff line number	Diff line
		@@ -18,8 +18,13 @@

		namespace LAMMPS_NS {

		class DumpNetCDF;
		class DumpNetCDFMPIIO;

		class Thermo : protected Pointers {
		friend class MinCG; // accesses compute_pe
		friend class DumpNetCDF; // accesses thermo properties
		friend class DumpNetCDFMPIIO; // accesses thermo properties

		public:
		char *style;
		@@ -112,6 +117,7 @@ class Thermo : protected Pointers {
		typedef void (Thermo::*FnPtr)();
		void addfield(const char *, FnPtr, int);
		FnPtr *vfunc; // list of ptrs to functions
		void call_vfunc(int ifield);

		void compute_compute(); // functions that compute a single value
		void compute_fix(); // via calls to Compute,Fix,Variable classes