| 2 |
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#include <stdlib.h> |
| 3 |
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#include <string.h> |
| 4 |
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|
| 5 |
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#define STR_BUFFER_SIZE 500 |
| 6 |
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|
| 7 |
< |
char *program_name; /*the name of the program */ |
| 7 |
> |
// ******************************************************* |
| 8 |
> |
// Uncomment the following two tyedefs to support multiple |
| 9 |
> |
// input files |
| 10 |
> |
// ******************************************************* |
| 11 |
> |
|
| 12 |
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typedef struct{ |
| 13 |
> |
char fileName[STR_BUFFER_SIZE]; |
| 14 |
> |
FILE* filePtr; |
| 15 |
> |
} fileStruct; |
| 16 |
> |
|
| 17 |
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typedef struct linkedNameTag { |
| 18 |
> |
char name[STR_BUFFER_SIZE]; |
| 19 |
> |
struct linkedNameTag* next; |
| 20 |
> |
} linkedName; |
| 21 |
> |
|
| 22 |
> |
// ******************************************************* |
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> |
// end multiple file support |
| 24 |
> |
// ******************************************************* |
| 25 |
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|
| 26 |
> |
|
| 27 |
> |
char *programName; /*the name of the program */ |
| 28 |
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void usage(void); |
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|
| 30 |
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int main(argc, argv) |
| 31 |
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int argc; |
| 32 |
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char *argv[]; |
| 30 |
> |
int main(argC, argV) |
| 31 |
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int argC; |
| 32 |
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char *argV[]; |
| 33 |
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{ |
| 34 |
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int i,j; // loop counters |
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|
| 36 |
< |
char *in_name = NULL; // name of the input file |
| 37 |
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char* out_prefix = NULL; // the output prefix |
| 38 |
< |
char current_flag; // used in parsing the flags |
| 36 |
> |
char* outPrefix; // the output prefix |
| 37 |
> |
|
| 38 |
> |
char* conversionCheck; |
| 39 |
> |
int conversionError; |
| 40 |
> |
int optionError; |
| 41 |
> |
|
| 42 |
> |
char currentFlag; // used in parsing the flags |
| 43 |
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int done = 0; // multipurpose boolean |
| 44 |
< |
int have_prefix; // boolean for the output prefix |
| 44 |
> |
int havePrefix; // boolean for the output prefix |
| 45 |
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|
| 46 |
+ |
int flag1; |
| 47 |
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char flag1Arg1[STR_BUFFER_SIZE]; |
| 48 |
+ |
char flag1Arg2[STR_BUFFER_SIZE]; |
| 49 |
+ |
int flag2; |
| 50 |
+ |
double flag2Val; |
| 51 |
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int flag3; |
| 52 |
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int rFlag; |
| 53 |
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int iFlag, iVal; |
| 54 |
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|
| 55 |
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// ********************************************************** |
| 56 |
+ |
// to support single or multiple input files, uncomment the |
| 57 |
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// appropriate declarations |
| 58 |
+ |
// ********************************************************** |
| 59 |
+ |
// single: |
| 60 |
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|
| 61 |
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char* inName; |
| 62 |
+ |
FILE* inFile; |
| 63 |
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|
| 64 |
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// *********************************************************** |
| 65 |
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// multiple: |
| 66 |
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|
| 67 |
+ |
fileStruct* inputArray; |
| 68 |
+ |
linkedName* headName; |
| 69 |
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linkedName* currentName; |
| 70 |
+ |
int nInputs; |
| 71 |
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|
| 72 |
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// end input file declarations |
| 73 |
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// *********************************************************** |
| 74 |
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|
| 75 |
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|
| 76 |
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|
| 77 |
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// intialize default values |
| 78 |
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|
| 79 |
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|
| 80 |
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// ******************************************** |
| 81 |
+ |
// single input: |
| 82 |
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|
| 83 |
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inName = NULL; |
| 84 |
+ |
inFile = NULL; |
| 85 |
+ |
|
| 86 |
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// ********************************************* |
| 87 |
+ |
// multiple input: |
| 88 |
+ |
|
| 89 |
+ |
nInputs = 0; |
| 90 |
+ |
inputArray = NULL; |
| 91 |
+ |
headName = NULL; |
| 92 |
+ |
currentName = NULL; |
| 93 |
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|
| 94 |
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// end file initialization |
| 95 |
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// ********************************************** |
| 96 |
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|
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|
| 98 |
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|
| 99 |
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outPrefix = NULL; |
| 100 |
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|
| 101 |
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conversionError = 0; |
| 102 |
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optionError = 0; |
| 103 |
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|
| 104 |
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havePrefix = 0; |
| 105 |
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flag1 = 0; |
| 106 |
+ |
flag2 = 0; |
| 107 |
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flag3 = 0; |
| 108 |
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rFlag = 0; |
| 109 |
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iFlag = 0; |
| 110 |
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|
| 111 |
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|
| 112 |
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iVal = 0; |
| 113 |
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|
| 114 |
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|
| 115 |
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|
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// here we set the name of the program need by the usage message |
| 117 |
< |
program_name = argv[0]; |
| 117 |
> |
programName = argV[0]; |
| 118 |
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|
| 119 |
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|
| 120 |
< |
for( i = 1; i < argc; i++){ |
| 120 |
> |
for( i = 1; i < argC; i++){ |
| 121 |
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|
| 122 |
< |
if(argv[i][0] =='-'){ |
| 122 |
> |
if(argV[i][0] =='-'){ |
| 123 |
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|
| 124 |
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// parse the option |
| 125 |
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|
| 126 |
< |
if(argv[i][1] == '-' ){ |
| 126 |
> |
if(argV[i][1] == '-' ){ |
| 127 |
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|
| 128 |
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// parse long word options |
| 129 |
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|
| 130 |
< |
if( !strcmp( argv[i], "--GofR" ) ){ |
| 131 |
< |
calcGofR = 1; |
| 130 |
> |
if( !strcmp( argV[i], "--flag1" ) ){ |
| 131 |
> |
flag1 = 1; // set flag1 to true |
| 132 |
> |
|
| 133 |
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i++; |
| 134 |
< |
strcpy( gofR1, argv[i] ); |
| 134 |
> |
strcpy( flag1Arg1, argV[i] ); |
| 135 |
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i++; |
| 136 |
< |
strcpy( gofR2, argv[i] ); |
| 136 |
> |
strcpy( flag1Arg2, argV[i] ); |
| 137 |
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} |
| 138 |
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|
| 139 |
< |
else if( !strcmp( argv[i], "--CosCorr" ) ){ |
| 140 |
< |
calcCosCorr = 1; |
| 139 |
> |
else if( !strcmp( argV[i], "--flag2" ) ){ |
| 140 |
> |
flag2 = 1; // set the flag2 to true; |
| 141 |
> |
|
| 142 |
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i++; |
| 143 |
< |
strcpy( cosCorr1, argv[i] ); |
| 144 |
< |
i++; |
| 145 |
< |
strcpy( cosCorr2, argv[i] ); |
| 143 |
> |
flag2Val = strtod( argV[i], &conversionCheck ); |
| 144 |
> |
if( conversionCheck == argV[i] ) conversionError = 1; |
| 145 |
> |
if( *conversionCheck != '\0' ) conversionError = 1; |
| 146 |
> |
|
| 147 |
> |
if( conversionError ){ |
| 148 |
> |
|
| 149 |
> |
fprintf( stderr, |
| 150 |
> |
"Error converting \"%s\" to a double\n", argV[i] ); |
| 151 |
> |
usage(); |
| 152 |
> |
exit(0); |
| 153 |
> |
} |
| 154 |
> |
|
| 155 |
|
} |
| 156 |
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|
| 157 |
< |
else if( !strcmp( argv[i], "--MuCorr") ){ |
| 158 |
< |
calcMuCorr = 1; |
| 159 |
< |
i++; |
| 55 |
< |
strcpy( muCorr, argv[i] ); |
| 157 |
> |
else if( !strcmp( argV[i], "--flag3") ){ |
| 158 |
> |
flag3 = 1; // set flag3 to be true |
| 159 |
> |
|
| 160 |
|
} |
| 161 |
|
|
| 162 |
< |
else if( !strcmp( argv[i], "--startFrame" ) ){ |
| 59 |
< |
haveStartFrame = 1; |
| 60 |
< |
i++; |
| 61 |
< |
startFrame = atoi(argv[i]); |
| 62 |
< |
startFrame--; |
| 63 |
< |
} |
| 162 |
> |
// anything else is an error |
| 163 |
|
|
| 65 |
– |
else if( !strcmp( argv[i], "--endFrame" ) ){ |
| 66 |
– |
haveEndFrame = 1; |
| 67 |
– |
i++; |
| 68 |
– |
endFrame = atoi(argv[i]); |
| 69 |
– |
} |
| 70 |
– |
|
| 164 |
|
else{ |
| 165 |
|
fprintf( stderr, |
| 166 |
< |
"Invalid option \"%s\"\n", argv[i] ); |
| 166 |
> |
"Invalid option \"%s\"\n", argV[i] ); |
| 167 |
|
usage(); |
| 168 |
+ |
exit(0); |
| 169 |
|
} |
| 170 |
|
} |
| 171 |
|
|
| 175 |
|
|
| 176 |
|
done =0; |
| 177 |
|
j = 1; |
| 178 |
< |
current_flag = argv[i][j]; |
| 178 |
> |
currentFlag = argv[i][j]; |
| 179 |
|
while( (current_flag != '\0') && (!done) ){ |
| 180 |
|
|
| 181 |
|
switch(current_flag){ |
| 182 |
|
|
| 183 |
+ |
case 'h': |
| 184 |
+ |
// -h => give the usage help message |
| 185 |
+ |
|
| 186 |
+ |
usage(); |
| 187 |
+ |
exit(0); |
| 188 |
+ |
break; |
| 189 |
+ |
|
| 190 |
|
case 'o': |
| 191 |
|
// -o <prefix> => the output prefix. |
| 192 |
|
|
| 193 |
+ |
j++; |
| 194 |
+ |
currentFlag = argV[i][j]; |
| 195 |
+ |
|
| 196 |
+ |
if( currentFlag != '\0' ) optionError = 1; |
| 197 |
+ |
|
| 198 |
+ |
if( optionError ){ |
| 199 |
+ |
fprintf( stderr, |
| 200 |
+ |
"\n" |
| 201 |
+ |
"The -o flag should end an option sequence.\n" |
| 202 |
+ |
" example: -ro <outname> *NOT* -or <outname>\n" ); |
| 203 |
+ |
usage(); |
| 204 |
+ |
exit(0); |
| 205 |
+ |
} |
| 206 |
+ |
|
| 207 |
|
i++; |
| 208 |
< |
out_prefix = argv[i]; |
| 209 |
< |
have_prefix = 1; |
| 208 |
> |
outPrefix = argV[i]; |
| 209 |
> |
if( outPrefix[0] == '-' ) optionError = 1; |
| 210 |
> |
|
| 211 |
> |
if( optionError ){ |
| 212 |
> |
fprintf( stderr, |
| 213 |
> |
"\n" |
| 214 |
> |
"\"%s\" is not a valid out prefix/name.\n" |
| 215 |
> |
"Out prefix/name should not begin with a dash.\n", |
| 216 |
> |
outPrefix ); |
| 217 |
> |
usage(); |
| 218 |
> |
exit(0); |
| 219 |
> |
} |
| 220 |
> |
|
| 221 |
> |
havePrefix = 1; |
| 222 |
|
done = 1; |
| 223 |
|
break; |
| 224 |
|
|
| 225 |
< |
case 'h': |
| 99 |
< |
// -h => give the usage |
| 100 |
< |
|
| 101 |
< |
usage(); |
| 102 |
< |
break; |
| 225 |
> |
|
| 226 |
|
|
| 227 |
|
case 'r': |
| 228 |
< |
// calculates the rmsd |
| 228 |
> |
// the r flag |
| 229 |
|
|
| 230 |
< |
calcRMSD = 1; |
| 230 |
> |
rFlag = 1; // set rflag to true |
| 231 |
|
break; |
| 232 |
|
|
| 233 |
< |
case 'g': |
| 234 |
< |
// calculate all to all g(r) |
| 233 |
> |
case 'i': |
| 234 |
> |
// -i <int> set <int> to the iVal |
| 235 |
|
|
| 236 |
< |
calcGofR = 1; |
| 237 |
< |
strcpy( gofR1, "all" ); |
| 238 |
< |
strcpy( gofR2, "all" ); |
| 236 |
> |
iFlag = 1; // set iFlag to true |
| 237 |
> |
j++; |
| 238 |
> |
currentFlag = argV[i][j]; |
| 239 |
> |
|
| 240 |
> |
if( currentFlag != '\0' ) optionError = 1; |
| 241 |
> |
|
| 242 |
> |
if( optionError ){ |
| 243 |
> |
fprintf( stderr, |
| 244 |
> |
"\n" |
| 245 |
> |
"The -i flag should end an option sequence.\n" |
| 246 |
> |
" example: -ri <int> *NOT* -ir <int>\n" ); |
| 247 |
> |
usage(); |
| 248 |
> |
exit(0); |
| 249 |
> |
} |
| 250 |
> |
|
| 251 |
> |
i++; |
| 252 |
> |
iVal = (int)strtol( argV[i], &conversionCheck, 10 ); |
| 253 |
> |
if( conversionCheck == argV[i] ) conversionError = 1; |
| 254 |
> |
if( *conversionCheck != '\0' ) conversionError = 1; |
| 255 |
> |
|
| 256 |
> |
if( conversionError ){ |
| 257 |
> |
|
| 258 |
> |
fprintf( stderr, |
| 259 |
> |
"Error converting \"%s\" to a int\n", argV[i] ); |
| 260 |
> |
usage(); |
| 261 |
> |
exit(0); |
| 262 |
> |
} |
| 263 |
> |
|
| 264 |
> |
done = 1; |
| 265 |
> |
|
| 266 |
|
break; |
| 267 |
|
|
| 268 |
|
default: |
| 269 |
|
|
| 270 |
< |
(void)fprintf(stderr, "Bad option \"-%c\"\n", current_flag); |
| 270 |
> |
(void)fprintf(stderr, |
| 271 |
> |
"\n" |
| 272 |
> |
"Bad option \"-%c\"\n", current_flag); |
| 273 |
|
usage(); |
| 274 |
|
} |
| 275 |
|
j++; |
| 280 |
|
|
| 281 |
|
else{ |
| 282 |
|
|
| 283 |
< |
if( in_name != NULL ){ |
| 283 |
> |
|
| 284 |
> |
// ******************************************************** |
| 285 |
> |
// for only a single input file, leave this as it is. |
| 286 |
> |
// ******************************************************** |
| 287 |
> |
|
| 288 |
> |
if( inName != NULL ){ |
| 289 |
|
fprintf( stderr, |
| 290 |
+ |
"\n" |
| 291 |
|
"Error at \"%s\", program does not currently support\n" |
| 292 |
|
"more than one input file.\n" |
| 293 |
|
"\n", |
| 294 |
< |
argv[i]); |
| 294 |
> |
argV[i]); |
| 295 |
|
usage(); |
| 296 |
+ |
exit(0); |
| 297 |
|
} |
| 298 |
+ |
|
| 299 |
+ |
inName = argvV[i]; |
| 300 |
+ |
|
| 301 |
+ |
// ************************************************************* |
| 302 |
+ |
|
| 303 |
+ |
|
| 304 |
+ |
// ************************************************************ |
| 305 |
+ |
// To support more than one input file, uncomment the following |
| 306 |
+ |
// section. |
| 307 |
+ |
// ************************************************************ |
| 308 |
|
|
| 309 |
< |
in_name = argv[i]; |
| 309 |
> |
|
| 310 |
> |
nInputs++; |
| 311 |
> |
currentName = (linkedName *) malloc( sizeof( linkedName ) ); |
| 312 |
> |
if( currentName == NULL ){ |
| 313 |
> |
fprintf( stderr, |
| 314 |
> |
"\n" |
| 315 |
> |
"Ran out of memory\n" ); |
| 316 |
> |
exit(0); |
| 317 |
> |
} |
| 318 |
> |
|
| 319 |
> |
strcpy( currentName->name, argV[i] ); |
| 320 |
> |
|
| 321 |
> |
currentName->next = headName; |
| 322 |
> |
headName = currentName; |
| 323 |
> |
|
| 324 |
> |
// ********************************************************** |
| 325 |
> |
// end multiple input files |
| 326 |
> |
// ********************************************************** |
| 327 |
|
} |
| 328 |
|
} |
| 329 |
|
|
| 330 |
< |
if(in_name == NULL){ |
| 330 |
> |
|
| 331 |
> |
|
| 332 |
> |
|
| 333 |
> |
// initialize the input file(s) |
| 334 |
> |
|
| 335 |
> |
// *********************************************************** |
| 336 |
> |
// single file: |
| 337 |
> |
|
| 338 |
> |
if(inName == NULL){ |
| 339 |
> |
|
| 340 |
> |
fprintf( stderr, |
| 341 |
> |
"\n" |
| 342 |
> |
"Error, no input file was given\n"); |
| 343 |
|
usage(); |
| 344 |
+ |
exit(0); |
| 345 |
|
} |
| 346 |
|
|
| 347 |
< |
if( !have_prefix ) out_prefix = in_name; |
| 347 |
> |
inFile = fopen( inName, "r" ); |
| 348 |
> |
if( inFile == NULL ){ |
| 349 |
> |
|
| 350 |
> |
fprintf( stderr, |
| 351 |
> |
"\n" |
| 352 |
> |
"Error trying to open \"%s\" for reading\n", |
| 353 |
> |
inName ); |
| 354 |
> |
exit(0); |
| 355 |
> |
} |
| 356 |
|
|
| 357 |
+ |
// ************************************************************** |
| 358 |
+ |
// multiple files: |
| 359 |
+ |
|
| 360 |
+ |
if( !nInputs ){ |
| 361 |
+ |
|
| 362 |
+ |
fprintf( stderr, |
| 363 |
+ |
"\n" |
| 364 |
+ |
"Error, no input files were given\n"); |
| 365 |
+ |
usage(); |
| 366 |
+ |
exit(0); |
| 367 |
+ |
} |
| 368 |
+ |
|
| 369 |
+ |
// create the input array |
| 370 |
+ |
|
| 371 |
+ |
inputArray = (fileStruct *) calloc( nInputs, sizeof( fileStruct ) ); |
| 372 |
+ |
if( inputArray == NULL ){ |
| 373 |
+ |
fprintf(stderr, |
| 374 |
+ |
"\n" |
| 375 |
+ |
"Ran out of memory\n" ); |
| 376 |
+ |
exit(0); |
| 377 |
+ |
} |
| 378 |
+ |
|
| 379 |
+ |
j = nInputs - 1; |
| 380 |
+ |
currentName = headName; |
| 381 |
+ |
while( currentName != NULL ){ |
| 382 |
+ |
|
| 383 |
+ |
strcopy( inputArray[j].fileName, currentName->name ); |
| 384 |
+ |
inputArray[i].filePtr = NULL; |
| 385 |
+ |
j--; |
| 386 |
+ |
currentName = currentName->next; |
| 387 |
+ |
} |
| 388 |
+ |
|
| 389 |
+ |
// delete linked list |
| 390 |
+ |
|
| 391 |
+ |
while( headName != NULL ){ |
| 392 |
+ |
|
| 393 |
+ |
currentName = headName; |
| 394 |
+ |
headName = currentName->next; |
| 395 |
+ |
|
| 396 |
+ |
free( currentName ); |
| 397 |
+ |
} |
| 398 |
+ |
|
| 399 |
+ |
|
| 400 |
+ |
// open the files for reading |
| 401 |
+ |
|
| 402 |
+ |
for(i=0; i<nInputs; i++){ |
| 403 |
+ |
|
| 404 |
+ |
inputArray[i].filePtr = fopen( inName, "r" ); |
| 405 |
+ |
if( inputArray[i].filePtr == NULL ){ |
| 406 |
+ |
|
| 407 |
+ |
fprintf( stderr, |
| 408 |
+ |
"\n" |
| 409 |
+ |
"Error trying to open \"%s\" for reading\n", |
| 410 |
+ |
inputArray[i].fileName ); |
| 411 |
+ |
exit(0); |
| 412 |
+ |
} |
| 413 |
+ |
|
| 414 |
+ |
//read and do stuff here |
| 415 |
+ |
|
| 416 |
+ |
} |
| 417 |
+ |
|
| 418 |
+ |
// ************************************************************* |
| 419 |
+ |
// end file opening |
| 420 |
+ |
// ************************************************************* |
| 421 |
+ |
|
| 422 |
+ |
|
| 423 |
+ |
|
| 424 |
+ |
// or read files here |
| 425 |
+ |
|
| 426 |
+ |
|
| 427 |
+ |
|
| 428 |
+ |
|
| 429 |
+ |
|
| 430 |
+ |
// close files when we are done. |
| 431 |
+ |
|
| 432 |
+ |
// *********************************************************** |
| 433 |
+ |
// single: |
| 434 |
+ |
|
| 435 |
+ |
fclose( inFile ); |
| 436 |
+ |
|
| 437 |
+ |
// ************************************************************* |
| 438 |
+ |
// multiple: |
| 439 |
+ |
|
| 440 |
+ |
for( i=0; i<nInputs; i++){ |
| 441 |
+ |
|
| 442 |
+ |
fclose( inputArray[i].filePtr ); |
| 443 |
+ |
} |
| 444 |
+ |
|
| 445 |
+ |
free( inputArray ); // free the input Array if we are done; |
| 446 |
+ |
inputArray = NULL; |
| 447 |
+ |
|
| 448 |
+ |
// ************************************************************ |
| 449 |
+ |
// end file closing |
| 450 |
+ |
// ************************************************************ |
| 451 |
+ |
|
| 452 |
|
} |
| 453 |
|
|
| 454 |
|
|
| 467 |
|
" -h Display this message\n" |
| 468 |
|
" -o <name> The output name/prefix\n" |
| 469 |
|
" -r the r flag\n" |
| 470 |
< |
" -i <#> set number to <#>\n" |
| 470 |
> |
" -i <int> set number to <#>\n" |
| 471 |
|
|
| 472 |
|
"\n" |
| 473 |
|
" long:\n" |
| 474 |
|
" -----\n" |
| 475 |
|
" --flag1 <arg1> <arg2> does flag 1 for arg1 and 2\n" |
| 476 |
< |
" --flag2 <arg1> does flag 2 for arg1\n" |
| 476 |
> |
" --flag2 <double> does flag 2 for double\n" |
| 477 |
|
" --flag3 does flag 3\n" |
| 478 |
|
|
| 479 |
|
"\n" |
| 480 |
|
"\n", |
| 481 |
< |
program_name); |
| 482 |
< |
exit(8); |
| 481 |
> |
program_name) |
| 482 |
> |
exit(0); |
| 483 |
|
} |