/*
- *
+ *
* 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
typedef struct {
- gmx_bool bShow;
- char *label;
- int iphi,ipsi; /* point in the dih array of xr... */
+ gmx_bool bShow;
+ char *label;
+ int iphi, ipsi; /* point in the dih array of xr... */
} t_phipsi;
typedef struct {
- atom_id ai[4];
- int mult;
- real phi0;
- real ang;
+ atom_id ai[4];
+ int mult;
+ real phi0;
+ real ang;
} t_dih;
typedef struct {
- int ndih;
- t_dih *dih;
- int npp;
- t_phipsi *pp;
- t_trxstatus *traj;
- int natoms;
- int amin,amax;
- real t;
- rvec *x;
- matrix box;
- t_idef *idef;
- int ePBC;
- output_env_t oenv;
+ int ndih;
+ t_dih *dih;
+ int npp;
+ t_phipsi *pp;
+ t_trxstatus *traj;
+ int natoms;
+ int amin, amax;
+ real t;
+ rvec *x;
+ matrix box;
+ t_idef *idef;
+ int ePBC;
+ output_env_t oenv;
} t_xrama;
t_topology *init_rama(const output_env_t oenv, const char *infile,
- const char *topfile, t_xrama *xr,int mult);
+ const char *topfile, t_xrama *xr, int mult);
gmx_bool new_data(t_xrama *xr);
}
#endif
-#endif /* _nrama_h */
+#endif /* _nrama_h */