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7 * GROningen MAchine for Chemical Simulations
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33 * Gyas ROwers Mature At Cryogenic Speed
49 typedef enum { edExport, edBonds, edFilter, edNR } eDialogs;
52 emQuit, emHelp, emAbout, emNotImplemented, emNR
56 eExpGromos, eExpPDB, eExpNR
60 char confout[256]; /* Export file */
61 int ExpMode; /* Export mode */
62 t_dlg **dlgs; /* Temporary storage for dlgs */
63 int which_mb; /* Which mb is visible */
64 t_dlg **mboxes; /* id for message boxes */
65 t_filter *filter; /* Filter for visibility etc. */
66 t_windata *wd; /* The main window */
67 t_pulldown *pd; /* The pull-down menu */
68 t_manager *man; /* The manager */
69 /*t_statrec *sr;*/ /* The statistics dlg */
70 t_logo *logo; /* The gromacs logo */
74 IDNEW,IDOPEN,IDOPENED,IDCLOSE,IDIMPORT,IDEXPORT,IDDOEXPORT,IDQUIT,IDTERM,
75 IDEDITTOP,IDEDITCOORDS,IDEDITPARAMS,
76 IDGROMPP,IDRUNMD,IDDOGROMPP,IDGSTAT,IDDOGSTAT,IDDORUNMD,
78 IDANIMATE,IDSHOWBOX,IDRMPBC,IDHYDROGEN,IDLABELSOFF,IDRESETVIEW,IDPHOTO,
80 IDBONDOPTS,IDTHIN,IDFAT,IDVERYFAT,IDBALLS,
81 IDNOBOX,IDRECTBOX,IDTRIBOX,IDTOBOX,
82 IDBOND,IDANGLE,IDDIH,IDRMS,IDRDF,IDENERGIES,IDCORR,
85 /* Last line specifies how many IDs there are */
89 extern void run_grompp(t_gmx *gmx);
91 extern void run_mdrun(t_gmx *gmx);
93 extern void write_gmx(t_x11 *x11,t_gmx *gmx,int mess);
95 /*extern void run_sr(t_statrec *sr);
97 extern t_statrec *init_sr();*/
99 extern void init_dlgs(t_x11 *x11,t_gmx *gmx);
101 extern void show_mb(t_gmx *gmx,int mb);
103 extern void done_dlgs(t_gmx *gmx);
105 extern void edit_file(const char *fn);
107 extern t_filter *init_filter(t_atoms *atoms, const char *fn, int natom_trx);
109 extern t_dlg *select_filter(t_x11 *x11,t_gmx *gmx);