/*
+ * This file is part of the GROMACS molecular simulation package.
*
- * 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.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013,2014, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * If you want to redistribute modifications, please consider that
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*
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+ * If you want to redistribute modifications to GROMACS, 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 http://www.gromacs.org.
*
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*/
#ifndef _readinp_h
#define _readinp_h
-#include "typedefs.h"
-#include "warninp.h"
+#include <string.h>
+#include "gromacs/legacyheaders/warninp.h"
+#include "gromacs/utility/basedefinitions.h"
#ifdef __cplusplus
extern "C" {
Initally read in with read_inpfile, then filled in with missing values
through get_eint, get_ereal, etc. */
-
-
t_inpfile *read_inpfile(const char *fn, int *ninp,
warninp_t wi);
/* Create & populate a t_inpfile struct from values in file fn.
void replace_inp_entry(int ninp, t_inpfile *inp,
const char *old_entry, const char *new_entry);
+int search_einp(int ninp, const t_inpfile *inp, const char *name);
+/* Return the index of an .mdp field with the given name within the
+ * inp array, if it exists. Return -1 if it does not exist. */
+
int get_eint(int *ninp, t_inpfile **inp, const char *name, int def,
warninp_t wi);
-gmx_large_int_t get_egmx_large_int(int *ninp, t_inpfile **inp,
- const char *name, gmx_large_int_t def,
- warninp_t);
+gmx_int64_t get_eint64(int *ninp, t_inpfile **inp,
+ const char *name, gmx_int64_t def,
+ warninp_t);
double get_ereal(int *ninp, t_inpfile **inp, const char *name, double def,
warninp_t wi);
#define STYPE(name, var, def) if ((tmp = get_estr(&ninp, &inp, name, def)) != NULL) strcpy(var, tmp)
#define STYPENC(name, def) get_estr(&ninp, &inp, name, def)
#define ITYPE(name, var, def) var = get_eint(&ninp, &inp, name, def, wi)
-#define STEPTYPE(name, var, def) var = get_egmx_large_int(&ninp, &inp, name, def, wi)
+#define STEPTYPE(name, var, def) var = get_eint64(&ninp, &inp, name, def, wi)
#define RTYPE(name, var, def) var = get_ereal(&ninp, &inp, name, def, wi)
#define ETYPE(name, var, defs) var = get_eenum(&ninp, &inp, name, defs)
#define EETYPE(name, var, defs) var = get_eeenum(&ninp, &inp, name, defs, wi)
#define CTYPE(s) STYPENC("; " s, NULL)
/* This last one prints a comment line where you can add some explanation */
-/* This structure is used for parsing arguments off the comand line */
-enum {
- etINT, etGMX_LARGE_INT, etREAL, etTIME, etSTR, etBOOL, etRVEC, etENUM, etNR
-};
-
-/* name to print in help info for command line arguments (defined in enum above) */
-const char *get_arg_desc(int type);
-
-typedef struct {
- const char *option;
- gmx_bool bSet;
- int type;
- union {
- void *v; /* This is a nasty workaround, to be able to use initialized */
- int *i; /* arrays */
- gmx_large_int_t *is;
- real *r;
- const char **c; /* Must be pointer to string (when type == etSTR) */
- /* or null terminated list of enums (when type == etENUM) */
- gmx_bool *b;
- rvec *rv;
- } u;
- const char *desc;
-} t_pargs;
-
-void get_pargs(int *argc, char *argv[], int nparg, t_pargs pa[],
- gmx_bool bKeepArgs);
-/* Read a number of arguments from the command line.
- * For etINT, etREAL and etCHAR an extra argument is read (when present)
- * for etBOOL the gmx_boolean option is changed to the negate value
- * If !bKeepArgs, the command line arguments are removed from the command line
- */
-
-gmx_bool is_hidden(t_pargs *pa);
-/* Return TRUE when the option is a secret one */
-
-char *pa_val(t_pargs *pa, char *buf, int sz);
-/* Return the value of pa in the provided buffer buf, of size sz.
- * The return value is also a pointer to buf.
- */
-
-int opt2parg_int(const char *option, int nparg, t_pargs pa[]);
-
-gmx_bool opt2parg_gmx_bool(const char *option, int nparg, t_pargs pa[]);
-
-real opt2parg_real(const char *option, int nparg, t_pargs pa[]);
-
-const char *opt2parg_str(const char *option, int nparg, t_pargs pa[]);
-
-const char *opt2parg_enum(const char *option, int nparg, t_pargs pa[]);
-
-gmx_bool opt2parg_bSet(const char *option, int nparg, t_pargs pa[]);
-
-void print_pargs(FILE *fp, int npargs, t_pargs pa[], gmx_bool bLeadingSpace);
-
-char *pargs_print_line(t_pargs *pa, gmx_bool bLeadingSpace);
-
-void pr_enums(FILE *fp, int npargs, t_pargs pa[], int shell);
-
#ifdef __cplusplus
}
#endif
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff