From 10d2e7c380cf22c6053acf7eba0562f234426357 Mon Sep 17 00:00:00 2001
From: Lars Pastewka <lars.pastewka@kit.edu>
Date: Thu, 8 Jun 2017 23:18:54 +0200
Subject: [PATCH] MAINT: DumpNetCDF and DumpNetCDFMPIIO need access to thermo
output.
---
src/thermo.cpp | 9 +++++++++
src/thermo.h | 6 ++++++
2 files changed, 15 insertions(+)
diff --git a/src/thermo.cpp b/src/thermo.cpp
index 18deecb1a8..d4f7c5cc9e 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -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
------------------------------------------------------------------------- */
diff --git a/src/thermo.h b/src/thermo.h
index d87e8fce3d..de2a46dec4 100644
--- a/src/thermo.h
+++ b/src/thermo.h
@@ -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
--
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