/*
- *
+ *
* 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.
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+ *
* For more info, check our website at http://www.gromacs.org
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+ *
* And Hey:
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*/
typedef struct {
- real phi,psi,pprms2;
- real jcaha;
- real d3,d4,d5,rmsa;
- gmx_bool bHelix;
- int nhx;
- int nrms,resno;
- int Cprev,N,H,CA,C,O,Nnext;
- char label[32];
+ real phi, psi, pprms2;
+ real jcaha;
+ real d3, d4, d5, rmsa;
+ gmx_bool bHelix;
+ int nhx;
+ int nrms, resno;
+ int Cprev, N, H, CA, C, O, Nnext;
+ char label[32];
} t_bb;
-enum {
- efhRAD, efhTWIST, efhRISE, efhLEN,
- efhDIP, efhRMS, efhRMSA, efhCD222,
- efhPPRMS,efhCPHI, efhPHI, efhPSI,
- efhHB3, efhHB4, efhHB5, efhJCA,
- efhAHX, efhNR
+enum {
+ efhRAD, efhTWIST, efhRISE, efhLEN,
+ efhDIP, efhRMS, efhRMSA, efhCD222,
+ efhPPRMS, efhCPHI, efhPHI, efhPSI,
+ efhHB3, efhHB4, efhHB5, efhJCA,
+ efhAHX, efhNR
};
-extern real ahx_len(int gnx,atom_id index[],rvec x[],matrix box);
+extern real ahx_len(int gnx, atom_id index[], rvec x[], matrix box);
/* Assume we have a list of Calpha atoms only! */
-extern real ellipticity(int nres,t_bb bb[]);
+extern real ellipticity(int nres, t_bb bb[]);
-extern real radius(FILE *fp,int nca,atom_id ca_index[],rvec x[]);
+extern real radius(FILE *fp, int nca, atom_id ca_index[], rvec x[]);
/* Assume we have calphas */
-extern real twist(FILE *fp,int nca,atom_id caindex[],rvec x[]);
+extern real twist(FILE *fp, int nca, atom_id caindex[], rvec x[]);
/* Calculate the twist of the helix */
-extern real pprms(FILE *fp,int nbb,t_bb bb[]);
+extern real pprms(FILE *fp, int nbb, t_bb bb[]);
/* Calculate the average RMS from canonical phi/psi values
* and the distance per residue
*/
-
-extern real ca_phi(int gnx,atom_id index[],rvec x[],matrix box);
+
+extern real ca_phi(int gnx, atom_id index[], rvec x[], matrix box);
/* Assume we have a list of Calpha atoms only! */
-extern real dip(int nbb,atom_id bbind[],rvec x[],t_atom atom[]);
+extern real dip(int nbb, atom_id bbind[], rvec x[], t_atom atom[]);
-extern real rise(int gnx,atom_id index[],rvec x[]);
+extern real rise(int gnx, atom_id index[], rvec x[]);
/* Assume we have a list of Calpha atoms only! */
-extern void av_hblen(FILE *fp3,FILE *fp3a,
- FILE *fp4,FILE *fp4a,
- FILE *fp5,FILE *fp5a,
- real t,int nres,t_bb bb[]);
-
-extern void av_phipsi(FILE *fphi,FILE *fpsi,FILE *fphi2,FILE *fpsi2,
- real t,int nres,t_bb bb[]);
-
-extern t_bb *mkbbind(const char *fn,int *nres,int *nbb,int res0,
- int *nall,atom_id **index,
- char ***atomname,t_atom atom[],
- t_resinfo *resinfo);
-
-extern void do_start_end(int nres,t_bb bb[],rvec x[],int *nbb,
- atom_id bbindex[],int *nca,atom_id caindex[],
- gmx_bool bRange,int rStart,int rEnd);
-
-extern void calc_hxprops(int nres,t_bb bb[],rvec x[],matrix box);
-
-extern void pr_bb(FILE *fp,int nres,t_bb bb[]);
+extern void av_hblen(FILE *fp3, FILE *fp3a,
+ FILE *fp4, FILE *fp4a,
+ FILE *fp5, FILE *fp5a,
+ real t, int nres, t_bb bb[]);
+
+extern void av_phipsi(FILE *fphi, FILE *fpsi, FILE *fphi2, FILE *fpsi2,
+ real t, int nres, t_bb bb[]);
+
+extern t_bb *mkbbind(const char *fn, int *nres, int *nbb, int res0,
+ int *nall, atom_id **index,
+ char ***atomname, t_atom atom[],
+ t_resinfo *resinfo);
+
+extern void do_start_end(int nres, t_bb bb[], rvec x[], int *nbb,
+ atom_id bbindex[], int *nca, atom_id caindex[],
+ gmx_bool bRange, int rStart, int rEnd);
+
+extern void calc_hxprops(int nres, t_bb bb[], rvec x[], matrix box);
+
+extern void pr_bb(FILE *fp, int nres, t_bb bb[]);
#endif