/*
- *
+ *
* This source code is part of
- *
+ *
* G R O M A C S
- *
+ *
* GROningen MAchine for Chemical Simulations
- *
+ *
* VERSION 3.2.0
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation; either version 2
* of the License, or (at your option) any later version.
- *
+ *
* If you want to redistribute modifications, please consider that
* scientific software is very special. Version control is crucial -
* bugs must be traceable. We will be happy to consider code for
* inclusion in the official distribution, but derived work must not
* be called official GROMACS. Details are found in the README & COPYING
* files - if they are missing, get the official version at www.gromacs.org.
- *
+ *
* To help us fund GROMACS development, we humbly ask that you cite
* the papers on the package - you can find them in the top README file.
- *
+ *
* For more info, check our website at http://www.gromacs.org
- *
+ *
* And Hey:
* Gromacs Runs On Most of All Computer Systems
*/
#endif
t_graph *mk_graph(FILE *fplog,
- t_idef *idef,int at_start,int at_end,
- gmx_bool bShakeOnly,gmx_bool bSettle);
+ t_idef *idef, int at_start, int at_end,
+ gmx_bool bShakeOnly, gmx_bool bSettle);
/* Build a graph from an idef description. The graph can be used
* to generate mol-shift indices.
* at_start and at_end should coincide will molecule boundaries,
*/
void mk_graph_ilist(FILE *fplog,
- t_ilist *ilist,int at_start,int at_end,
- gmx_bool bShakeOnly,gmx_bool bSettle,
- t_graph *g);
+ t_ilist *ilist, int at_start, int at_end,
+ gmx_bool bShakeOnly, gmx_bool bSettle,
+ t_graph *g);
/* As mk_graph, but takes t_ilist iso t_idef and does not allocate g */
void done_graph(t_graph *g);
/* Free the memory in g */
-
-void p_graph(FILE *log,const char *title,t_graph *g);
+
+void p_graph(FILE *log, const char *title, t_graph *g);
/* Print a graph to log */
-void mk_mshift(FILE *log,t_graph *g,int ePBC,matrix box,rvec x[]);
+void mk_mshift(FILE *log, t_graph *g, int ePBC, matrix box, rvec x[]);
/* Calculate the mshift codes, based on the connection graph in g. */
-void shift_x(t_graph *g,matrix box,rvec x[],rvec x_s[]);
+void shift_x(t_graph *g, matrix box, rvec x[], rvec x_s[]);
/* Add the shift vector to x, and store in x_s (may be same array as x) */
-void shift_self(t_graph *g,matrix box,rvec x[]);
+void shift_self(t_graph *g, matrix box, rvec x[]);
/* Id. but in place */
-void unshift_x(t_graph *g,matrix box,rvec x[],rvec x_s[]);
+void unshift_x(t_graph *g, matrix box, rvec x[], rvec x_s[]);
/* Subtract the shift vector from x_s, and store in x (may be same array) */
-void unshift_self(t_graph *g,matrix box,rvec x[]);
+void unshift_self(t_graph *g, matrix box, rvec x[]);
/* Id, but in place */
#ifdef __cplusplus
}
#endif
-#endif /* _mshift_h */
+#endif /* _mshift_h */