/*
- *
- * 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.
+ * This file is part of the GROMACS molecular simulation package.
+ *
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
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- * 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.
+ *
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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" {
#endif
typedef struct {
- int count; /* sort order for output */
- gmx_bool bObsolete; /* whether it is an obsolete param value */
- gmx_bool bSet; /* whether it it has been read out */
- char *name; /* name of the parameter */
- char *value; /* parameter value string */
- int inp_count; /* number of einps read. Only valid for the first item
- in the inpfile list. */
+ int count; /* sort order for output */
+ gmx_bool bObsolete; /* whether it is an obsolete param value */
+ gmx_bool bSet; /* whether it it has been read out */
+ char *name; /* name of the parameter */
+ char *value; /* parameter value string */
+ int inp_count; /* number of einps read. Only valid for the first item
+ in the inpfile list. */
} t_inpfile;
-/* entry in input files (like .mdp files).
- Initally read in with read_inpfile, then filled in with missing values
- through get_eint, get_ereal, etc. */
-
-
+/* entry in input files (like .mdp files).
+ 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,
- char **cppopts,
- warninp_t wi);
-/* Create & populate a t_inpfile struct from values in file fn.
+t_inpfile *read_inpfile(const char *fn, int *ninp,
+ warninp_t wi);
+/* Create & populate a t_inpfile struct from values in file fn.
fn = the file name
ninp = the number of read parameters
cppopts = the cpp-style options for #include paths and #defines */
-void write_inpfile(const char *fn,int ninp,t_inpfile inp[],
- gmx_bool bHaltOnUnknown,
- warninp_t wi);
+void write_inpfile(const char *fn, int ninp, t_inpfile inp[],
+ gmx_bool bHaltOnUnknown,
+ warninp_t wi);
-void replace_inp_entry(int ninp,t_inpfile *inp,
- const char *old_entry,const char *new_entry);
+void replace_inp_entry(int ninp, t_inpfile *inp,
+ const char *old_entry, const char *new_entry);
-int get_eint(int *ninp,t_inpfile **inp,const char *name,int def,
- warninp_t wi);
+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. */
-gmx_large_int_t get_egmx_large_int(int *ninp,t_inpfile **inp,
- const char *name,gmx_large_int_t def,
- warninp_t);
-
-double get_ereal(int *ninp,t_inpfile **inp,const char *name,double def,
- warninp_t wi);
+int get_eint(int *ninp, t_inpfile **inp, const char *name, int def,
+ warninp_t wi);
-const char *get_estr(int *ninp,t_inpfile **inp,const char *name,const char *def);
+gmx_int64_t get_eint64(int *ninp, t_inpfile **inp,
+ const char *name, gmx_int64_t def,
+ warninp_t);
-int get_eeenum(int *ninp,t_inpfile **inp,const char *name,const char **defs,
- warninp_t wi);
+double get_ereal(int *ninp, t_inpfile **inp, const char *name, double def,
+ warninp_t wi);
+
+const char *get_estr(int *ninp, t_inpfile **inp, const char *name, const char *def);
+
+int get_eeenum(int *ninp, t_inpfile **inp, const char *name, const char **defs,
+ warninp_t wi);
/* defs must be NULL terminated */
-int get_eenum(int *ninp,t_inpfile **inp,const char *name,const char **defs);
+int get_eenum(int *ninp, t_inpfile **inp, const char *name, const char **defs);
/* defs must be NULL terminated */
/* Here are some dirty macros to extract data from the inp structures.
* Most macros assume the variables ninp, inp and wi are present.
* Elements are removed from the list after reading.
*/
-#define REM_TYPE(name) replace_inp_entry(ninp,inp,name,NULL)
-#define REPL_TYPE(old,new) replace_inp_entry(ninp,inp,old,new)
-#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 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 CCTYPE(s) STYPENC("\n; " s,NULL)
-#define CTYPE(s) STYPENC("; " s,NULL)
+#define REM_TYPE(name) replace_inp_entry(ninp, inp, name, NULL)
+#define REPL_TYPE(old, new) replace_inp_entry(ninp, inp, old, new)
+#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_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 CCTYPE(s) STYPENC("\n; " s, NULL)
+#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