Sort all includes in src/gromacs

[alexxy/gromacs.git] / src / gromacs / gmxpreprocess / genhydro.h

diff --git a/src/gromacs/gmxpreprocess/genhydro.h b/src/gromacs/gmxpreprocess/genhydro.h
index 97a286f98407d7e0b9c79cdd827bc5dc37e82799..9161a33324d63b8786358f7ed2b5ca285818a0d5 100644 (file)
--- a/src/gromacs/gmxpreprocess/genhydro.h
+++ b/src/gromacs/gmxpreprocess/genhydro.h
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -35,19 +35,23 @@
  * the research papers on the package. Check out http://www.gromacs.org.
  */
 
-#ifndef _genhydro_h
-#define _genhydro_h
+#ifndef GMX_GMXPREPROCESS_GENHYDRO_H
+#define GMX_GMXPREPROCESS_GENHYDRO_H
 
 #include "gromacs/fileio/pdbio.h"
-#include "hackblock.h"
+#include "gromacs/gmxpreprocess/hackblock.h"
 
-extern int add_h(t_atoms **pdbaptr, rvec *xptr[],
-                 int nah, t_hackblock ah[],
-                 int nterpairs,
-                 t_hackblock **ntdb, t_hackblock **ctdb,
-                 int *rN, int *rC, gmx_bool bMissing,
-                 int **nabptr, t_hack ***abptr,
-                 gmx_bool bUpdate_pdba, gmx_bool bKeep_old_pdba);
+#ifdef __cplusplus
+extern "C" {
+#endif
+
+int add_h(t_atoms **pdbaptr, rvec *xptr[],
+          int nah, t_hackblock ah[],
+          int nterpairs,
+          t_hackblock **ntdb, t_hackblock **ctdb,
+          int *rN, int *rC, gmx_bool bMissing,
+          int **nabptr, t_hack ***abptr,
+          gmx_bool bUpdate_pdba, gmx_bool bKeep_old_pdba);
 /* Generate hydrogen atoms and N and C terminal patches.
  * int nterpairs is the number of termini pairs in the molecule
  * ntdb[i] and ctdb[i] may be NULL, no replacement will be done then.
@@ -60,16 +64,20 @@ extern int add_h(t_atoms **pdbaptr, rvec *xptr[],
  * return the New total number of atoms
  */
 
-extern int protonate(t_atoms **atoms, rvec **x, t_protonate *protdata);
-/* Protonate molecule according to gmx2.ff/aminoacids.hdb
+int protonate(t_atoms **atoms, rvec **x, t_protonate *protdata);
+/* Protonate molecule according to oplsaa.ff/aminoacids.hdb
  * when called the first time, new atoms are added to atoms,
  * second time only coordinates are generated
  * return the new total number of atoms
  */
 
-extern void deprotonate(t_atoms *atoms, rvec *x);
+void deprotonate(t_atoms *atoms, rvec *x);
 /* Deprotonate any molecule: all atoms whose name begins with H will be
  * removed
  */
 
+#ifdef __cplusplus
+}
+#endif
+
 #endif