*
* 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.
* 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.
* 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