# | Line 9 | Line 9 | |
---|---|---|
9 | #include <sys/stat.h> | |
10 | ||
11 | #include "ReadWrite.hpp" | |
12 | + | #include "simError.h" |
13 | ||
14 | ||
15 | InitializeFromFile :: InitializeFromFile( char *in_name ){ | |
16 | + | #ifdef IS_MPI |
17 | + | if (worldRank == 0) { |
18 | + | #endif |
19 | ||
20 | c_in_file = fopen(in_name, "r"); | |
21 | if(c_in_file == NULL){ | |
22 | < | printf("Cannot open file: %s\n", in_name); |
23 | < | exit(8); |
22 | > | sprintf(painCave.errMsg, |
23 | > | "Cannot open file: %s\n", in_name); |
24 | > | painCave.isFatal = 1; |
25 | > | simError(); |
26 | } | |
27 | ||
28 | strcpy( c_in_name, in_name); | |
29 | + | #ifdef IS_MPI |
30 | + | } |
31 | + | strcpy( checkPointMsg, "Infile opened for reading successfully." ); |
32 | + | MPIcheckPoint(); |
33 | + | #endif |
34 | return; | |
35 | } | |
36 | ||
37 | InitializeFromFile :: ~InitializeFromFile( ){ | |
38 | < | |
38 | > | #ifdef IS_MPI |
39 | > | if (worldRank == 0) { |
40 | > | #endif |
41 | int error; | |
42 | error = fclose( c_in_file ); | |
43 | if( error ){ | |
44 | < | fprintf( stderr, "Error closing %s\n", c_in_name ); |
44 | > | sprintf( painCave.errMsg, |
45 | > | "Error closing %s\n", c_in_name ); |
46 | > | simError(); |
47 | } | |
48 | + | #ifdef IS_MPI |
49 | + | } |
50 | + | strcpy( checkPointMsg, "Infile closed successfully." ); |
51 | + | MPIcheckPoint(); |
52 | + | #endif |
53 | + | |
54 | return; | |
55 | } | |
56 | ||
57 | ||
58 | < | void InitializeFromFile :: read_xyz( SimInfo* entry_plug ){ |
58 | > | void InitializeFromFile :: read_xyz( SimInfo* the_entry_plug ){ |
59 | ||
60 | int i; // loop counter | |
61 | ||
62 | int n_atoms; // the number of atoms | |
63 | char read_buffer[2000]; //the line buffer for reading | |
64 | + | #ifdef IS_MPI |
65 | + | char send_buffer[2000]; |
66 | + | #endif |
67 | + | |
68 | char *eof_test; // ptr to see when we reach the end of the file | |
69 | char *foo; // the pointer to the current string token | |
70 | ||
# | Line 49 | Line 74 | void InitializeFromFile :: read_xyz( SimInfo* entry_pl | |
74 | double jx, jy, jz; // angular velocity placeholders; | |
75 | double qSqr, qLength; // needed to normalize the quaternion vector. | |
76 | ||
77 | + | entry_plug = the_entry_plug |
78 | + | |
79 | + | |
80 | + | #ifndef IS_MPI |
81 | eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file); | |
82 | if( eof_test == NULL ){ | |
83 | std::cerr << "error reading 1st line of" << c_in_name << "\n"; | |
# | Line 60 | Line 89 | void InitializeFromFile :: read_xyz( SimInfo* entry_pl | |
89 | DirectionalAtom* dAtom; | |
90 | ||
91 | if( n_atoms != entry_plug->n_atoms ){ | |
92 | < | fprintf( stderr, |
92 | > | sprintf( painCave.errMsg, |
93 | "Initialize from File error. %s n_atoms, %d, " | |
94 | "does not match the BASS file's n_atoms, %d.\n", | |
95 | c_in_name, n_atoms, entry_plug->n_atoms ); | |
96 | < | exit(8); |
96 | > | painCave.isFatal = 1; |
97 | > | simError(); |
98 | } | |
99 | ||
100 | //read and toss the comment line | |
101 | ||
102 | eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file); | |
103 | if(eof_test == NULL){ | |
104 | < | printf("error in reading commment in %s\n", c_in_name); |
105 | < | exit(8); |
104 | > | sprintf( painCave.errMsg, |
105 | > | "error in reading commment in %s\n", c_in_name); |
106 | > | painCave.isFatal = 1; |
107 | > | simError(); |
108 | } | |
109 | ||
110 | for( i=0; i < n_atoms; i++){ | |
111 | ||
112 | eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file); | |
113 | if(eof_test == NULL){ | |
114 | < | printf("error in reading file %s\n" |
115 | < | "natoms = %d; index = %d\n" |
116 | < | "error reading the line from the file.\n", |
117 | < | c_in_name, n_atoms, i ); |
118 | < | exit(8); |
114 | > | sprintf(painCave.errMsg, |
115 | > | "error in reading file %s\n" |
116 | > | "natoms = %d; index = %d\n" |
117 | > | "error reading the line from the file.\n", |
118 | > | c_in_name, n_atoms, i ); |
119 | > | painCave.isFatal = 1; |
120 | > | simError(); |
121 | } | |
122 | ||
123 | foo = strtok(read_buffer, " ,;\t"); | |
# | Line 91 | Line 125 | void InitializeFromFile :: read_xyz( SimInfo* entry_pl | |
125 | // check the atom name to the current atom | |
126 | ||
127 | if( strcmp( foo, atoms[i]->getType() ) ){ | |
128 | < | fprintf( stderr, |
128 | > | sprintf( painCave.errMsg, |
129 | "Initialize from file error. Atom %s at index %d " | |
130 | "in file %s does not" | |
131 | " match the BASS atom %s.\n", | |
132 | foo, i, c_in_name, atoms[i]->getType() ); | |
133 | < | exit(8); |
133 | > | painCave.isFatal = 1; |
134 | > | simError(); |
135 | } | |
136 | ||
137 | // get the positions | |
138 | ||
139 | foo = strtok(NULL, " ,;\t"); | |
140 | if(foo == NULL){ | |
141 | < | printf("error in reading postition x from %s\n" |
142 | < | "natoms = %d, index = %d\n", |
143 | < | c_in_name, n_atoms, i ); |
144 | < | exit(8); |
141 | > | sprintf( painCave.errMsg, |
142 | > | "error in reading postition x from %s\n" |
143 | > | "natoms = %d, index = %d\n", |
144 | > | c_in_name, n_atoms, i ); |
145 | > | painCave.isFatal = 1; |
146 | > | simError(); |
147 | } | |
148 | (void)sscanf( foo, "%lf", &rx ); | |
149 | ||
150 | foo = strtok(NULL, " ,;\t"); | |
151 | if(foo == NULL){ | |
152 | < | printf("error in reading postition y from %s\n" |
153 | < | "natoms = %d, index = %d\n", |
154 | < | c_in_name, n_atoms, i ); |
155 | < | exit(8); |
152 | > | sprintf( painCave.errMsg, |
153 | > | "error in reading postition y from %s\n" |
154 | > | "natoms = %d, index = %d\n", |
155 | > | c_in_name, n_atoms, i ); |
156 | > | painCave.isFatal = 1; |
157 | > | simError(); |
158 | } | |
159 | (void)sscanf( foo, "%lf", &ry ); | |
160 | ||
161 | foo = strtok(NULL, " ,;\t"); | |
162 | if(foo == NULL){ | |
163 | < | printf("error in reading postition z from %s\n" |
164 | < | "natoms = %d, index = %d\n", |
165 | < | c_in_name, n_atoms, i ); |
166 | < | exit(8); |
163 | > | sprintf( painCave.errMsg, |
164 | > | "error in reading postition z from %s\n" |
165 | > | "natoms = %d, index = %d\n", |
166 | > | c_in_name, n_atoms, i ); |
167 | > | painCave.isFatal = 1; |
168 | > | simError(); |
169 | } | |
170 | (void)sscanf( foo, "%lf", &rz ); | |
171 | ||
# | Line 132 | Line 173 | void InitializeFromFile :: read_xyz( SimInfo* entry_pl | |
173 | ||
174 | foo = strtok(NULL, " ,;\t"); | |
175 | if(foo == NULL){ | |
176 | < | printf("error in reading velocity x from %s\n" |
177 | < | "natoms = %d, index = %d\n", |
178 | < | c_in_name, n_atoms, i ); |
179 | < | exit(8); |
176 | > | sprintf( painCave.errMsg, |
177 | > | "error in reading velocity x from %s\n" |
178 | > | "natoms = %d, index = %d\n", |
179 | > | c_in_name, n_atoms, i ); |
180 | > | painCave.isFatal = 1; |
181 | > | simError(); |
182 | } | |
183 | (void)sscanf( foo, "%lf", &vx ); | |
184 | ||
185 | foo = strtok(NULL, " ,;\t"); | |
186 | if(foo == NULL){ | |
187 | < | printf("error in reading velocity y from %s\n" |
188 | < | "natoms = %d, index = %d\n", |
189 | < | c_in_name, n_atoms, i ); |
190 | < | exit(8); |
187 | > | sprintf( painCave.errMsg, |
188 | > | "error in reading velocity y from %s\n" |
189 | > | "natoms = %d, index = %d\n", |
190 | > | c_in_name, n_atoms, i ); |
191 | > | painCave.isFatal = 1; |
192 | > | simError(); |
193 | } | |
194 | (void)sscanf( foo, "%lf", &vy ); | |
195 | ||
196 | foo = strtok(NULL, " ,;\t"); | |
197 | if(foo == NULL){ | |
198 | < | printf("error in reading velocity z from %s\n" |
199 | < | "natoms = %d, index = %d\n", |
200 | < | c_in_name, n_atoms, i ); |
201 | < | exit(8); |
198 | > | sprintf( painCave.errMsg, |
199 | > | "error in reading velocity z from %s\n" |
200 | > | "natoms = %d, index = %d\n", |
201 | > | c_in_name, n_atoms, i ); |
202 | > | painCave.isFatal = 1; |
203 | > | simError(); |
204 | } | |
205 | (void)sscanf( foo, "%lf", &vz ); | |
206 | ||
# | Line 164 | Line 211 | void InitializeFromFile :: read_xyz( SimInfo* entry_pl | |
211 | ||
212 | foo = strtok(NULL, " ,;\t"); | |
213 | if(foo == NULL){ | |
214 | < | printf("error in reading quaternion 0 from %s\n" |
215 | < | "natoms = %d, index = %d\n", |
216 | < | c_in_name, n_atoms, i ); |
217 | < | exit(8); |
214 | > | sprintf(painCave.errMsg, |
215 | > | "error in reading quaternion 0 from %s\n" |
216 | > | "natoms = %d, index = %d\n", |
217 | > | c_in_name, n_atoms, i ); |
218 | > | painCave.isFatal = 1; |
219 | > | simError(); |
220 | } | |
221 | (void)sscanf( foo, "%lf", &q[0] ); | |
222 | ||
223 | foo = strtok(NULL, " ,;\t"); | |
224 | if(foo == NULL){ | |
225 | < | printf("error in reading quaternion 1 from %s\n" |
226 | < | "natoms = %d, index = %d\n", |
227 | < | c_in_name, n_atoms, i ); |
228 | < | exit(8); |
225 | > | sprintf( painCave.errMsg, |
226 | > | "error in reading quaternion 1 from %s\n" |
227 | > | "natoms = %d, index = %d\n", |
228 | > | c_in_name, n_atoms, i ); |
229 | > | painCave.isFatal = 1; |
230 | > | simError(); |
231 | } | |
232 | (void)sscanf( foo, "%lf", &q[1] ); | |
233 | ||
234 | foo = strtok(NULL, " ,;\t"); | |
235 | if(foo == NULL){ | |
236 | < | printf("error in reading quaternion 2 from %s\n" |
237 | < | "natoms = %d, index = %d\n", |
238 | < | c_in_name, n_atoms, i ); |
239 | < | exit(8); |
236 | > | sprintf( painCave.errMsg, |
237 | > | "error in reading quaternion 2 from %s\n" |
238 | > | "natoms = %d, index = %d\n", |
239 | > | c_in_name, n_atoms, i ); |
240 | > | painCave.isFatal = 1; |
241 | > | simError(); |
242 | } | |
243 | (void)sscanf( foo, "%lf", &q[2] ); | |
244 | < | |
244 | > | |
245 | foo = strtok(NULL, " ,;\t"); | |
246 | if(foo == NULL){ | |
247 | < | printf("error in reading quaternion 3 from %s\n" |
248 | < | "natoms = %d, index = %d\n", |
249 | < | c_in_name, n_atoms, i ); |
250 | < | exit(8); |
247 | > | sprintf( painCave.errMsg, |
248 | > | "error in reading quaternion 3 from %s\n" |
249 | > | "natoms = %d, index = %d\n", |
250 | > | c_in_name, n_atoms, i ); |
251 | > | painCave.isFatal = 1; |
252 | > | simError(); |
253 | } | |
254 | (void)sscanf( foo, "%lf", &q[3] ); | |
255 | ||
# | Line 202 | Line 257 | void InitializeFromFile :: read_xyz( SimInfo* entry_pl | |
257 | ||
258 | foo = strtok(NULL, " ,;\t"); | |
259 | if(foo == NULL){ | |
260 | < | printf("error in reading angular momentum jx from %s\n" |
261 | < | "natoms = %d, index = %d\n", |
262 | < | c_in_name, n_atoms, i ); |
263 | < | exit(8); |
260 | > | sprintf( painCave.errMsg, |
261 | > | "error in reading angular momentum jx from %s\n" |
262 | > | "natoms = %d, index = %d\n", |
263 | > | c_in_name, n_atoms, i ); |
264 | > | painCave.isFatal = 1; |
265 | > | simError(); |
266 | } | |
267 | (void)sscanf( foo, "%lf", &jx ); | |
268 | ||
269 | foo = strtok(NULL, " ,;\t"); | |
270 | if(foo == NULL){ | |
271 | < | printf("error in reading angular momentum jy from %s\n" |
272 | < | "natoms = %d, index = %d\n", |
273 | < | c_in_name, n_atoms, i ); |
274 | < | exit(8); |
271 | > | sprintf( painCave.errMsg, |
272 | > | "error in reading angular momentum jy from %s\n" |
273 | > | "natoms = %d, index = %d\n", |
274 | > | c_in_name, n_atoms, i ); |
275 | > | painCave.isFatal = 1; |
276 | > | simError(); |
277 | } | |
278 | (void)sscanf( foo, "%lf", &jy ); | |
279 | ||
280 | foo = strtok(NULL, " ,;\t"); | |
281 | if(foo == NULL){ | |
282 | < | printf("error in reading angular momentum jz from %s\n" |
282 | > | sprintf( painCave.errMsg, |
283 | > | "error in reading angular momentum jz from %s\n" |
284 | > | "natoms = %d, index = %d\n", |
285 | > | c_in_name, n_atoms, i ); |
286 | > | painCave.isFatal = 1; |
287 | > | simError(); |
288 | > | } |
289 | > | (void)sscanf( foo, "%lf", &jz ); |
290 | > | |
291 | > | dAtom = ( DirectionalAtom* )atoms[i]; |
292 | > | |
293 | > | // check that the quaternion vector is normalized |
294 | > | |
295 | > | qSqr = (q[0] * q[0]) + (q[1] * q[1]) + (q[2] * q[2]) + (q[3] * q[3]); |
296 | > | |
297 | > | qLength = sqrt( qSqr ); |
298 | > | q[0] = q[0] / qLength; |
299 | > | q[1] = q[1] / qLength; |
300 | > | q[2] = q[2] / qLength; |
301 | > | q[3] = q[3] / qLength; |
302 | > | |
303 | > | dAtom->setQ( q ); |
304 | > | |
305 | > | // add the angular velocities |
306 | > | |
307 | > | dAtom->setJx( jx ); |
308 | > | dAtom->setJy( jy ); |
309 | > | dAtom->setJz( jz ); |
310 | > | } |
311 | > | |
312 | > | // add the positions and velocities to the atom |
313 | > | |
314 | > | atoms[i]->setX( rx ); |
315 | > | atoms[i]->setY( ry ); |
316 | > | atoms[i]->setZ( rz ); |
317 | > | |
318 | > | atoms[i]->set_vx( vx ); |
319 | > | atoms[i]->set_vy( vy ); |
320 | > | atoms[i]->set_vz( vz ); |
321 | > | |
322 | > | } |
323 | > | |
324 | > | |
325 | > | // MPI Section of code.......... |
326 | > | #else //IS_MPI |
327 | > | |
328 | > | |
329 | > | |
330 | > | |
331 | > | if (worldRank == 0) { |
332 | > | eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file); |
333 | > | if( eof_test == NULL ){ |
334 | > | sprintf( painCave.errMsg, |
335 | > | "Error reading 1st line of %d \n ",c_in_name); |
336 | > | painCave.isFatal = 1; |
337 | > | simError(); |
338 | > | } |
339 | > | |
340 | > | (void)sscanf(read_buffer, "%d", &n_atoms); |
341 | > | |
342 | > | Atom **atoms = entry_plug->atoms; |
343 | > | DirectionalAtom* dAtom; |
344 | > | |
345 | > | if( n_atoms != entry_plug->n_atoms ){ |
346 | > | sprintf( painCave.errMsg, |
347 | > | "Initialize from File error. %s n_atoms, %d, " |
348 | > | "does not match the BASS file's n_atoms, %d.\n", |
349 | > | c_in_name, n_atoms, entry_plug->n_atoms ); |
350 | > | painCave.isFatal = 1; |
351 | > | simError(); |
352 | > | } |
353 | > | |
354 | > | //read and toss the comment line |
355 | > | |
356 | > | eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file); |
357 | > | if(eof_test == NULL){ |
358 | > | sprintf( painCave.errMsg, |
359 | > | "error in reading commment in %s\n", c_in_name); |
360 | > | painCave.isFatal = 1; |
361 | > | simError(); |
362 | > | } |
363 | > | } |
364 | > | for( i=0; i < n_atoms; i++){ |
365 | > | |
366 | > | eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file); |
367 | > | if(eof_test == NULL){ |
368 | > | sprintf(painCave.errMsg, |
369 | > | "error in reading file %s\n" |
370 | > | "natoms = %d; index = %d\n" |
371 | > | "error reading the line from the file.\n", |
372 | > | c_in_name, n_atoms, i ); |
373 | > | painCave.isFatal = 1; |
374 | > | simError(); |
375 | > | } |
376 | > | |
377 | > | foo = strtok(read_buffer, " ,;\t"); |
378 | > | |
379 | > | // check the atom name to the current atom |
380 | > | |
381 | > | if( strcmp( foo, atoms[i]->getType() ) ){ |
382 | > | sprintf( painCave.errMsg, |
383 | > | "Initialize from file error. Atom %s at index %d " |
384 | > | "in file %s does not" |
385 | > | " match the BASS atom %s.\n", |
386 | > | foo, i, c_in_name, atoms[i]->getType() ); |
387 | > | painCave.isFatal = 1; |
388 | > | simError(); |
389 | > | } |
390 | > | |
391 | > | // get the positions |
392 | > | |
393 | > | foo = strtok(NULL, " ,;\t"); |
394 | > | if(foo == NULL){ |
395 | > | sprintf( painCave.errMsg, |
396 | > | "error in reading postition x from %s\n" |
397 | "natoms = %d, index = %d\n", | |
398 | c_in_name, n_atoms, i ); | |
399 | < | exit(8); |
399 | > | painCave.isFatal = 1; |
400 | > | simError(); |
401 | > | } |
402 | > | (void)sscanf( foo, "%lf", &rx ); |
403 | > | |
404 | > | foo = strtok(NULL, " ,;\t"); |
405 | > | if(foo == NULL){ |
406 | > | sprintf( painCave.errMsg, |
407 | > | "error in reading postition y from %s\n" |
408 | > | "natoms = %d, index = %d\n", |
409 | > | c_in_name, n_atoms, i ); |
410 | > | painCave.isFatal = 1; |
411 | > | simError(); |
412 | > | } |
413 | > | (void)sscanf( foo, "%lf", &ry ); |
414 | > | |
415 | > | foo = strtok(NULL, " ,;\t"); |
416 | > | if(foo == NULL){ |
417 | > | sprintf( painCave.errMsg, |
418 | > | "error in reading postition z from %s\n" |
419 | > | "natoms = %d, index = %d\n", |
420 | > | c_in_name, n_atoms, i ); |
421 | > | painCave.isFatal = 1; |
422 | > | simError(); |
423 | > | } |
424 | > | (void)sscanf( foo, "%lf", &rz ); |
425 | > | |
426 | > | // get the velocities |
427 | > | |
428 | > | foo = strtok(NULL, " ,;\t"); |
429 | > | if(foo == NULL){ |
430 | > | sprintf( painCave.errMsg, |
431 | > | "error in reading velocity x from %s\n" |
432 | > | "natoms = %d, index = %d\n", |
433 | > | c_in_name, n_atoms, i ); |
434 | > | painCave.isFatal = 1; |
435 | > | simError(); |
436 | > | } |
437 | > | (void)sscanf( foo, "%lf", &vx ); |
438 | > | |
439 | > | foo = strtok(NULL, " ,;\t"); |
440 | > | if(foo == NULL){ |
441 | > | sprintf( painCave.errMsg, |
442 | > | "error in reading velocity y from %s\n" |
443 | > | "natoms = %d, index = %d\n", |
444 | > | c_in_name, n_atoms, i ); |
445 | > | painCave.isFatal = 1; |
446 | > | simError(); |
447 | > | } |
448 | > | (void)sscanf( foo, "%lf", &vy ); |
449 | > | |
450 | > | foo = strtok(NULL, " ,;\t"); |
451 | > | if(foo == NULL){ |
452 | > | sprintf( painCave.errMsg, |
453 | > | "error in reading velocity z from %s\n" |
454 | > | "natoms = %d, index = %d\n", |
455 | > | c_in_name, n_atoms, i ); |
456 | > | painCave.isFatal = 1; |
457 | > | simError(); |
458 | > | } |
459 | > | (void)sscanf( foo, "%lf", &vz ); |
460 | > | |
461 | > | |
462 | > | // get the quaternions |
463 | > | |
464 | > | if( atoms[i]->isDirectional() ){ |
465 | > | |
466 | > | foo = strtok(NULL, " ,;\t"); |
467 | > | if(foo == NULL){ |
468 | > | sprintf(painCave.errMsg, |
469 | > | "error in reading quaternion 0 from %s\n" |
470 | > | "natoms = %d, index = %d\n", |
471 | > | c_in_name, n_atoms, i ); |
472 | > | painCave.isFatal = 1; |
473 | > | simError(); |
474 | } | |
475 | + | (void)sscanf( foo, "%lf", &q[0] ); |
476 | + | |
477 | + | foo = strtok(NULL, " ,;\t"); |
478 | + | if(foo == NULL){ |
479 | + | sprintf( painCave.errMsg, |
480 | + | "error in reading quaternion 1 from %s\n" |
481 | + | "natoms = %d, index = %d\n", |
482 | + | c_in_name, n_atoms, i ); |
483 | + | painCave.isFatal = 1; |
484 | + | simError(); |
485 | + | } |
486 | + | (void)sscanf( foo, "%lf", &q[1] ); |
487 | + | |
488 | + | foo = strtok(NULL, " ,;\t"); |
489 | + | if(foo == NULL){ |
490 | + | sprintf( painCave.errMsg, |
491 | + | "error in reading quaternion 2 from %s\n" |
492 | + | "natoms = %d, index = %d\n", |
493 | + | c_in_name, n_atoms, i ); |
494 | + | painCave.isFatal = 1; |
495 | + | simError(); |
496 | + | } |
497 | + | (void)sscanf( foo, "%lf", &q[2] ); |
498 | + | |
499 | + | foo = strtok(NULL, " ,;\t"); |
500 | + | if(foo == NULL){ |
501 | + | sprintf( painCave.errMsg, |
502 | + | "error in reading quaternion 3 from %s\n" |
503 | + | "natoms = %d, index = %d\n", |
504 | + | c_in_name, n_atoms, i ); |
505 | + | painCave.isFatal = 1; |
506 | + | simError(); |
507 | + | } |
508 | + | (void)sscanf( foo, "%lf", &q[3] ); |
509 | + | |
510 | + | // get the angular velocities |
511 | + | |
512 | + | foo = strtok(NULL, " ,;\t"); |
513 | + | if(foo == NULL){ |
514 | + | sprintf( painCave.errMsg, |
515 | + | "error in reading angular momentum jx from %s\n" |
516 | + | "natoms = %d, index = %d\n", |
517 | + | c_in_name, n_atoms, i ); |
518 | + | painCave.isFatal = 1; |
519 | + | simError(); |
520 | + | } |
521 | + | (void)sscanf( foo, "%lf", &jx ); |
522 | + | |
523 | + | foo = strtok(NULL, " ,;\t"); |
524 | + | if(foo == NULL){ |
525 | + | sprintf( painCave.errMsg, |
526 | + | "error in reading angular momentum jy from %s\n" |
527 | + | "natoms = %d, index = %d\n", |
528 | + | c_in_name, n_atoms, i ); |
529 | + | painCave.isFatal = 1; |
530 | + | simError(); |
531 | + | } |
532 | + | (void)sscanf( foo, "%lf", &jy ); |
533 | + | |
534 | + | foo = strtok(NULL, " ,;\t"); |
535 | + | if(foo == NULL){ |
536 | + | sprintf( painCave.errMsg, |
537 | + | "error in reading angular momentum jz from %s\n" |
538 | + | "natoms = %d, index = %d\n", |
539 | + | c_in_name, n_atoms, i ); |
540 | + | painCave.isFatal = 1; |
541 | + | simError(); |
542 | + | } |
543 | (void)sscanf( foo, "%lf", &jz ); | |
544 | ||
545 | dAtom = ( DirectionalAtom* )atoms[i]; | |
# | Line 259 | Line 574 | void InitializeFromFile :: read_xyz( SimInfo* entry_pl | |
574 | atoms[i]->set_vz( vz ); | |
575 | ||
576 | } | |
577 | + | #endif |
578 | } | |
579 | + | |
580 | + | char* IntitializeFromFile::parseDumpLine(char* readLine); |
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