File: xc-error.c

package info (click to toggle)
libxc 5.2.3-3
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid, trixie
  • size: 196,988 kB
  • sloc: ansic: 31,506; f90: 3,369; perl: 1,392; python: 966; makefile: 425; sh: 318
file content (238 lines) | stat: -rw-r--r-- 5,015 bytes parent folder | download | duplicates (2)
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
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
/*
 Copyright (C) 2014 Susi Lehtola

 This Source Code Form is subject to the terms of the Mozilla Public
 License, v. 2.0. If a copy of the MPL was not distributed with this
 file, You can obtain one at http://mozilla.org/MPL/2.0/.
*/

#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <math.h>
#include <float.h>

/* Buffer size */
#define BUFSIZE 4096

/* Maximum number of columns in data */
#define MAXCOL 100
/* Legend entry length */
#define LEGLEN 20

#define error_exit() fclose(in);		\
  fclose(ref);					\
  exit(1);

#define in_line()   cp=fgets(buf,BUFSIZE,in);			\
  if(cp!=buf) {							\
  fprintf(stderr,"Error reading line from input file.\n");	\
  error_exit();							\
  }  

#define ref_line()   cp=fgets(buf,BUFSIZE,ref);			\
  if(cp!=buf) {							\
  fprintf(stderr,"Error reading line from reference file.\n");	\
  error_exit();							\
  }  

double maxabs(double x, double y) {
  return fabs(x)>fabs(y) ? fabs(x) : fabs(y);
}

double error(double x, double y) {
  return fabs(x-y)/(1.0+maxabs(x,y));
}

int main(int argc, char **argv) {
  /* Input file and reference */
  FILE *in;
  FILE *ref;

  /* Functional IDs */
  int fidin, fidref;

  /* Sizes of input and reference */
  int nin, nref;

  /* Number of columns read in */
  int cin, cref;

  /* Input buffer */
  char buf[BUFSIZE];
  char *cp;
  int cur, nread;

  /* Loop indices */
  int i, j;
  
  /* Input and reference data */
  double din[MAXCOL], dref[MAXCOL];
  /* Column legends */
  char legin[MAXCOL][LEGLEN], legref[MAXCOL][LEGLEN];

  /* Maximum difference between input and output */
  double maxdiff[MAXCOL];
  double l_err;

  /* Input tolerance */
  double tol;
  /* Verbose operation? */
  int verbose;

  if(argc!=4 && argc!=5) {
    printf("Usage: %s file reference tolerance (verbose)\n",argv[0]);
    return 1;
  }

  /* Open files */
  in=fopen(argv[1],"r");
  if(!in) {
    fprintf(stderr,"Error opening input file.\n");
    exit(1);
  }

  ref=fopen(argv[2],"r");
  if(!ref) {
    fprintf(stderr,"Error opening reference file.\n");
    exit(1);
  }

  /* Set tolerance and verbosity */
  tol=atof(argv[3]);
  verbose=(argc==5) ? atoi(argv[4]) : 0;

  /* Read first line: functional id and file length */
  in_line();
  if(sscanf(buf,"%i %i",&fidin,&nin)!=2) {
    fprintf(stderr,"Error reading func_id and file size from input file.\n");
    error_exit();
  }

  ref_line();
  if(sscanf(buf,"%i %i",&fidref,&nref)!=2) {
    fprintf(stderr,"Error reading func_id and file size from reference file.\n");
    error_exit();
  }
  
  if(fidin!=fidref) {
    fprintf(stderr,"Functional ids %i and %i don't match!\n",fidin,fidref);
    error_exit();
  }

  if(nin!=nref) {
    fprintf(stderr,"Sizes of files %i and %i don't match!\n",nin,nref);
    error_exit();
  }

  /* Read in legends */
  in_line();
  cin=0;
  cur=0;
  while(sscanf(buf+cur,"%s%n",legin[cin],&nread)==1) {
    cin++;
    cur+=nread;

    if(cin==MAXCOL) {
      fprintf(stderr,"Array overflow. Increase MAXCOL.\n");
      error_exit();
    }
  }
  
  ref_line();
  cref=0;
  cur=0;
  while(sscanf(buf+cur,"%s%n",legref[cref],&nread)==1) {
    cref++;
    cur+=nread;

    if(cref==MAXCOL) {
      fprintf(stderr,"Array overflow. Increase MAXCOL.\n");
      error_exit();
    }
  }

  /* Compare legends */
  if(cin != cref) {
    fprintf(stderr,"Number of columns doesn't match: input %i, reference %i.\n",cin,cref);
    error_exit();
  }
  for(i=0;i<cin;i++)
    if(strcmp(legin[i],legref[i])) {
      fprintf(stderr,"Legends of column %i don't match: %s vs %s\n",i,legin[i],legref[i]);
      error_exit();
    }

  /* Initialize difference data */
  for(i=0;i<MAXCOL;i++)
    maxdiff[i]=0.0;
    
  /* Read in data */
  for(i=0;i<nin;i++) {
    static const char fmt[]="%lf%n";

    /* Input line */
    in_line();
    cur=0;
    j=0;
    while(sscanf(buf+cur,fmt,&din[j],&nread)==1) {
      j++;
      cur+=nread;
      
      if(j==MAXCOL) {
        fprintf(stderr,"Array overflow. Increase MAXCOL.\n");
	      error_exit();
      }	
    }

    /* Reference line */
    ref_line();
    cur=0;
    j=0;
    while(sscanf(buf+cur,fmt,&dref[j],&nread)==1) {
      j++;
      cur+=nread;
      
      if(j==MAXCOL) {
	      fprintf(stderr,"Array overflow. Increase MAXCOL.\n");
	      error_exit();
      }
    }

    /* Compute error */
    for(j=0;j<cin;j++){
      l_err = error(din[j], dref[j]);
      if(l_err > maxdiff[j])
	      maxdiff[j] = l_err;
      if(l_err > tol){
        fprintf(stderr, "\n%i %i %14.10le %14.10le %le\n", 
                i+2, j, din[j], dref[j], error(din[j], dref[j]));
      }
    }

  }

  fclose(in);
  fclose(ref);

  if(verbose) {
    /* Verbose operation */
    for(i=0;i<cin;i++)
      printf(" %13s",legin[i]);
    printf("\n");
    for(i=0;i<cin;i++)
      printf(" % e",maxdiff[i]);
    printf("\n");

  } else {
    /* Silent operation */
    double max=0.0;
    for(j=0;j<cin;j++)
      if(maxdiff[j]>max)
      	max=maxdiff[j];

    printf("%i\n",max<=tol);
  }

  return 0;
}