/*
- *
+ *
* 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
*/
#ifdef __cplusplus
extern "C" {
#endif
-
-int read_g96_conf(FILE *fp,const char *infile,t_trxframe *fr, char *line);
+
+int read_g96_conf(FILE *fp, const char *infile, t_trxframe *fr, char *line);
/* read a Gromos96 coordinate or trajectory file, *
* returns the number of atoms *
- * sets what's in the frame in info *
- * read from fp, infile is only needed for error messages *
+ * sets what's in the frame in info *
+ * read from fp, infile is only needed for error messages *
* nwanted is the number of wanted coordinates, *
* set this to -1 if you want to know the number of atoms in the file *
* title, atoms, x, v can all be NULL, in which case they won't be read *
* line holds the previous line for trajectory reading */
-void write_g96_conf(FILE *out,t_trxframe *fr,int nindex,const atom_id *index);
+void write_g96_conf(FILE *out, t_trxframe *fr, int nindex, const atom_id *index);
/* write a Gromos96 coordinate file or trajectory frame *
* index can be NULL */
-gmx_bool gro_next_x_or_v(FILE *status,t_trxframe *fr);
-int gro_first_x_or_v(FILE *status,t_trxframe *fr);
+gmx_bool gro_next_x_or_v(FILE *status, t_trxframe *fr);
+int gro_first_x_or_v(FILE *status, t_trxframe *fr);
/* read first/next x and/or v frame from gro file */
-void write_hconf_indexed_p(FILE *out,const char *title,t_atoms *atoms,
- int nx,const atom_id index[],int ndec,
- rvec *x,rvec *v,matrix box);
+void write_hconf_indexed_p(FILE *out, const char *title, t_atoms *atoms,
+ int nx, const atom_id index[], int ndec,
+ rvec *x, rvec *v, matrix box);
-void write_hconf_p(FILE *out,const char *title,t_atoms *atoms, int ndec,
- rvec *x,rvec *v,matrix box);
+void write_hconf_p(FILE *out, const char *title, t_atoms *atoms, int ndec,
+ rvec *x, rvec *v, matrix box);
/* Write a Gromos file with precision ndec: number of decimal places in x,
- * v has one place more. */
-
-void write_sto_conf_indexed(const char *outfile,const char *title,
- t_atoms *atoms,
- rvec x[],rvec *v,int ePBC,matrix box,
- atom_id nindex,atom_id index[]);
-/* like write_sto_conf, but indexed */
-
-void write_sto_conf(const char *outfile,const char *title,
- t_atoms *atoms,
- rvec x[],rvec *v,int ePBC,matrix box);
-/* write atoms, x, v (if .gro and not NULL) and box (if not NULL)
- * to an STO (.gro or .pdb) file */
-
-void write_sto_conf_mtop(const char *outfile,const char *title,
- gmx_mtop_t *mtop,
- rvec x[],rvec *v,int ePBC,matrix box);
+ * v has one place more. */
+
+void write_sto_conf_indexed(const char *outfile, const char *title,
+ t_atoms *atoms,
+ rvec x[], rvec *v, int ePBC, matrix box,
+ atom_id nindex, atom_id index[]);
+/* like write_sto_conf, but indexed */
+
+void write_sto_conf(const char *outfile, const char *title,
+ t_atoms *atoms,
+ rvec x[], rvec *v, int ePBC, matrix box);
+/* write atoms, x, v (if .gro and not NULL) and box (if not NULL)
+ * to an STO (.gro or .pdb) file */
+
+void write_sto_conf_mtop(const char *outfile, const char *title,
+ gmx_mtop_t *mtop,
+ rvec x[], rvec *v, int ePBC, matrix box);
/* As write_sto_conf, but uses a gmx_mtop_t struct */
-void get_stx_coordnum (const char *infile,int *natoms);
+void get_stx_coordnum (const char *infile, int *natoms);
/* read the number of atoms from an STX file */
-void read_stx_conf(const char *infile,char *title,
- t_atoms *atoms,
- rvec x[],rvec *v,int *ePBC,matrix box);
+void read_stx_conf(const char *infile, char *title,
+ t_atoms *atoms,
+ rvec x[], rvec *v, int *ePBC, matrix box);
/* Read atoms, x, v and box from an STX file.
* If ePBC!=NULL return the type of pbc in *ePBC or -1 if unknown.
*/
}
#endif
-#endif /* _confio_h */
+#endif /* _confio_h */
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff