Bundle commit of all recent changes on pygmx.

2016-03-30 11:52:02 +02:00
parent 435e9adaf2
commit 56c38cb46b
8 changed files with 214 additions and 47 deletions
--- a/pygmx/mdtypes.pxd
+++ b/pygmx/mdtypes.pxd
@ -2,6 +2,13 @@
 from utility cimport *
 from math cimport *

+cdef extern from "gromacs/legacyheaders/types/energy.h":
+    ctypedef struct t_energy:
+        real    e
+        double  eav
+        double  esum
+        
+
 cdef extern from "gromacs/legacyheaders/types/inputrec.h":
    ctypedef struct t_simtemp:
        pass