1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
|
%{
/** @file ergo_input_processor.c Parses the input.
Uses bison code generator to generate the parses.
*/
#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#include "ergo_scripted.h"
#define YYERROR_VERBOSE
int yylex(void);
int yyerror(const char *s);
static const char *last_token = NULL;
%}
%union {
double num; /* for returning numbers */
char str[256]; /* for returning strings */
struct variable *var; /* for returning lvalues */
}
%token <num> NUMBER
%token DOT
%token <str> SYMBOL EQUAL STRING EOFTAG GETEXC GETPOL K_ALL HELP MOLTAG GHOSTTAG MOLDAL QUIT RUNTAG SYSTEM GHOST ANGSTROM PRECISION RANGE WARRANTY
%token LIST_DFT_FUNCS
%token IS_CHT_USED
%token SET_NTHREADS
%token PLUS MINUS TIMES DIVIDE POWER
%token LEFT_PARENTHESIS RIGHT_PARENTHESIS
%token EOL
%type <num> Expression
%type <var> Lvalue
%left PLUS MINUS
%left TIMES DIVIDE
%left NEG
%right POWER
%start Input
%%
Input:
| Line
| Line EOL Input
;
Line:
/* Empty */
| Assignment
| Command
| error { if(!ergo_scanner_reading_stdin) { yyerror("Aborted."); YYABORT; } }
;
Assignment:
Lvalue EQUAL Expression { es_assign_num($1, $3);}
| Lvalue EQUAL STRING { es_assign_str($1, $3);}
;
Lvalue:
SYMBOL { $$=es_find_var(NULL, $1);
if(!$$) { last_token = $1;
yyerror("Unknown variable");YYERROR; }}
| Lvalue DOT SYMBOL { $$=es_find_var($1, $3);
if(!$$) { last_token = $3;
yyerror("Unknown variable");YYERROR;}}
;
Command:
MOLTAG EOL Molinput { es_mol_commit(); }
| MOLTAG ANGSTROM EOL Molinput { es_mol_commit(); }
| GHOSTTAG EOL Molinput { es_mol_commit(); }
| GHOSTTAG ANGSTROM EOL Molinput { es_mol_commit(); }
| HELP { es_print_help(); }
| HELP Lvalue { es_print_help_var($2); }
| LIST_DFT_FUNCS { es_print_list_dft_funcs(); }
| IS_CHT_USED { es_print_is_cht_used(); }
| PRECISION { es_print_precision(); }
| MOLDAL STRING { if(es_mol_read_molecule($2,MOL_MAIN)) {
yyerror("Reading MOLECULE failed"); YYERROR;} }
| MOLDAL GHOST STRING { if(es_mol_read_molecule($3, MOL_GHOST)) {
yyerror("Reading GHOST MOLECULE failed"); YYERROR;} }
| RUNTAG STRING { if(es_run($2, 0)) {
yyerror("RUN failed"); YYERROR;} }
| SET_NTHREADS LEFT_PARENTHESIS Expression RIGHT_PARENTHESIS {
if(es_set_nthreads($3)) { yyerror("setNThreads failed"); YYERROR;} }
| SET_NTHREADS LEFT_PARENTHESIS STRING RIGHT_PARENTHESIS {
if(es_set_nthreads_string($3)) { yyerror("setNThreads failed"); YYERROR;} }
| SYSTEM STRING { puts($2);
if(system($2) != 0) {yyerror("system() failed"); YYERROR;} }
| WARRANTY { es_warranty(); }
| GETEXC STRING NUMBER { if(es_getexc($2, $3)) {
yyerror("get_excited_state failed"); YYERROR;} }
| GETPOL STRING STRING NUMBER { if(es_get_polarisability($2, $3, $4)) {
yyerror("get_polarisability failed"); YYERROR;} }
| GETPOL STRING K_ALL NUMBER { if(es_get_polarisability($2, NULL,$4)) {
yyerror("get_polarisability failed"); YYERROR;} }
| QUIT { YYACCEPT; }
| RANGE NUMBER EQUAL NUMBER NUMBER STRING {
if(!es_assign_range(MOL_MAIN,$2, $4, $5, $6)) {
yyerror("Invalid main basis set range");YYERROR;}
}
| RANGE GHOST NUMBER EQUAL NUMBER NUMBER STRING {
if(!es_assign_range(MOL_GHOST,$3, $5, $6, $7)) {
yyerror("Invalid ghost basis set range");YYERROR;}
}
;
Molinput:
EOFTAG
| Molline Molinput
;
Molline:
SYMBOL NUMBER NUMBER NUMBER EOL { es_add_atom($1, $2, $3, $4); }
;
Expression:
NUMBER { $$=$1; }
| Expression PLUS Expression { $$=$1+$3; }
| Expression MINUS Expression { $$=$1-$3; }
| Expression TIMES Expression { $$=$1*$3; }
| Expression DIVIDE Expression { $$=$1/$3; }
| MINUS Expression %prec NEG { $$=-$2; }
| Expression POWER Expression { $$=pow($1,$3); }
| LEFT_PARENTHESIS Expression RIGHT_PARENTHESIS { $$=$2; }
;
%%
YYSTYPE yylval;
int ergo_scanner_lineno = 1;
int ergo_scanner_reading_stdin = 0;
int yyerror(const char *s) {
if (last_token) {
printf("line %d: %s at '%s'\n",ergo_scanner_lineno, s, last_token);
last_token = NULL;
} else {
printf("line %d: %s\n",ergo_scanner_lineno, s);
}
return !ergo_scanner_reading_stdin;
}
#ifdef SCANNER_TEST
int main(void) {
yyparse();
}
#endif
|
