# | Line 69 | Line 69 | InitializeFromFile :: ~InitializeFromFile( ){ | |
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69 | } | |
70 | ||
71 | ||
72 | < | void InitializeFromFile :: read_xyz( SimInfo* the_entry_plug ){ |
72 | > | void InitializeFromFile :: read_xyz( SimInfo* the_simnfo ){ |
73 | ||
74 | int i, j, done, which_node, which_atom; // loop counter | |
75 | ||
# | Line 83 | Line 83 | void InitializeFromFile :: read_xyz( SimInfo* the_entr | |
83 | char *eof_test; // ptr to see when we reach the end of the file | |
84 | char *parseErr; | |
85 | int procIndex; | |
86 | + | double boxMat[9]; |
87 | + | |
88 | ||
89 | < | entry_plug = the_entry_plug; |
89 | > | simnfo = the_simnfo; |
90 | ||
91 | ||
92 | #ifndef IS_MPI | |
# | Line 99 | Line 101 | void InitializeFromFile :: read_xyz( SimInfo* the_entr | |
101 | ||
102 | n_atoms = atoi( read_buffer ); | |
103 | ||
104 | < | Atom **atoms = entry_plug->atoms; |
104 | > | Atom **atoms = simnfo->atoms; |
105 | DirectionalAtom* dAtom; | |
106 | ||
107 | < | if( n_atoms != entry_plug->n_atoms ){ |
107 | > | if( n_atoms != simnfo->n_atoms ){ |
108 | sprintf( painCave.errMsg, | |
109 | "Initialize from File error. %s n_atoms, %d, " | |
110 | "does not match the BASS file's n_atoms, %d.\n", | |
111 | < | c_in_name, n_atoms, entry_plug->n_atoms ); |
111 | > | c_in_name, n_atoms, simnfo->n_atoms ); |
112 | painCave.isFatal = 1; | |
113 | simError(); | |
114 | } | |
115 | ||
116 | < | //read and toss the comment line |
116 | > | //read the box mat from the comment line |
117 | ||
118 | eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file); | |
119 | if(eof_test == NULL){ | |
# | Line 121 | Line 123 | void InitializeFromFile :: read_xyz( SimInfo* the_entr | |
123 | simError(); | |
124 | } | |
125 | ||
126 | + | parseErr = parseBoxLine( read_buffer, boxMat ); |
127 | + | if( parseErr != NULL ){ |
128 | + | strcpy( painCave.errMsg, parseErr ); |
129 | + | painCave.isFatal = 1; |
130 | + | simError(); |
131 | + | } |
132 | + | |
133 | + | simnfo->setBoxM( boxMat ); |
134 | + | |
135 | + | |
136 | for( i=0; i < n_atoms; i++){ | |
137 | ||
138 | eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file); | |
# | Line 140 | Line 152 | void InitializeFromFile :: read_xyz( SimInfo* the_entr | |
152 | strcpy( painCave.errMsg, parseErr ); | |
153 | painCave.isFatal = 1; | |
154 | simError(); | |
155 | < | } |
155 | > | } |
156 | } | |
157 | ||
158 | ||
# | Line 170 | Line 182 | void InitializeFromFile :: read_xyz( SimInfo* the_entr | |
182 | ||
183 | n_atoms = atoi( read_buffer ); | |
184 | ||
185 | < | Atom **atoms = entry_plug->atoms; |
185 | > | Atom **atoms = simnfo->atoms; |
186 | DirectionalAtom* dAtom; | |
187 | ||
188 | // Check to see that the number of atoms in the intial configuration file is the | |
# | Line 180 | Line 192 | void InitializeFromFile :: read_xyz( SimInfo* the_entr | |
192 | sprintf( painCave.errMsg, | |
193 | "Initialize from File error. %s n_atoms, %d, " | |
194 | "does not match the BASS file's n_atoms, %d.\n", | |
195 | < | c_in_name, n_atoms, entry_plug->n_atoms ); |
195 | > | c_in_name, n_atoms, simnfo->n_atoms ); |
196 | haveError= 1; | |
197 | simError(); | |
198 | } | |
199 | ||
200 | < | //read and toss the comment line |
200 | > | //read the boxMat from the comment line |
201 | ||
202 | eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file); | |
203 | if(eof_test == NULL){ | |
204 | sprintf( painCave.errMsg, | |
205 | "error in reading commment in %s\n", c_in_name); | |
206 | < | haveError= 1; |
206 | > | haveError = 1; |
207 | > | simError(); |
208 | > | } |
209 | > | |
210 | > | parseErr = parseBoxLine( read_buffer, boxMat ); |
211 | > | if( parseErr != NULL ){ |
212 | > | strcpy( painCave.errMsg, parseErr ); |
213 | > | haveError = 1; |
214 | simError(); | |
215 | } | |
216 | + | |
217 | + | MPI_Bcast(boxMat, 9, MPI_DOUBLE, 0, MPI_COMM_WORLD ); |
218 | ||
219 | if(haveError) nodeZeroError(); | |
220 | ||
# | Line 247 | Line 268 | void InitializeFromFile :: read_xyz( SimInfo* the_entr | |
268 | ||
269 | } else { | |
270 | ||
271 | + | MPI_Bcast(boxMat, 9, MPI_DOUBLE, 0, MPI_COMM_WORLD); |
272 | + | |
273 | done = 0; | |
274 | while (!done) { | |
275 | ||
# | Line 278 | Line 301 | void InitializeFromFile :: read_xyz( SimInfo* the_entr | |
301 | ||
302 | // last thing last, enable fatalities. | |
303 | painCave.isEventLoop = 0; | |
304 | + | simnfo->setBoxM( boxMat ); |
305 | + | |
306 | ||
307 | #endif | |
308 | } | |
# | Line 292 | Line 317 | char* InitializeFromFile::parseDumpLine(char* readLine | |
317 | double jx, jy, jz; // angular velocity placeholders; | |
318 | double qSqr, qLength; // needed to normalize the quaternion vector. | |
319 | ||
320 | < | Atom **atoms = entry_plug->atoms; |
320 | > | Atom **atoms = simnfo->atoms; |
321 | DirectionalAtom* dAtom; | |
322 | ||
323 | int j, n_atoms, atomIndex; | |
# | Line 311 | Line 336 | char* InitializeFromFile::parseDumpLine(char* readLine | |
336 | return strdup( painCave.errMsg ); | |
337 | } | |
338 | #else | |
339 | < | n_atoms = entry_plug->n_atoms; |
339 | > | n_atoms = simnfo->n_atoms; |
340 | atomIndex = globalIndex; | |
341 | #endif // is_mpi | |
342 | ||
# | Line 507 | Line 532 | char* InitializeFromFile::parseDumpLine(char* readLine | |
532 | } | |
533 | ||
534 | ||
535 | + | char* InitializeFromFile::parseBoxLine(char* readLine, double boxMat[9]){ |
536 | + | |
537 | + | char *foo; // the pointer to the current string token |
538 | + | int j; |
539 | + | |
540 | + | // set the string tokenizer |
541 | + | |
542 | + | foo = strtok(readLine, " ,;\t"); |
543 | + | // ignore the first token which is the time stamp. |
544 | + | |
545 | + | |
546 | + | // get the Hx vector |
547 | + | |
548 | + | foo = strtok(NULL, " ,;\t"); |
549 | + | if(foo == NULL){ |
550 | + | sprintf( painCave.errMsg, |
551 | + | "error in reading Hx[0] from %s\n", |
552 | + | c_in_name ); |
553 | + | return strdup( painCave.errMsg ); |
554 | + | } |
555 | + | boxMat[0] = atof( foo ); |
556 | + | |
557 | + | foo = strtok(NULL, " ,;\t"); |
558 | + | if(foo == NULL){ |
559 | + | sprintf( painCave.errMsg, |
560 | + | "error in reading Hx[1] from %s\n", |
561 | + | c_in_name ); |
562 | + | return strdup( painCave.errMsg ); |
563 | + | } |
564 | + | boxMat[1] = atof( foo ); |
565 | + | |
566 | + | foo = strtok(NULL, " ,;\t"); |
567 | + | if(foo == NULL){ |
568 | + | sprintf( painCave.errMsg, |
569 | + | "error in reading Hx[2] from %s\n", |
570 | + | c_in_name ); |
571 | + | return strdup( painCave.errMsg ); |
572 | + | } |
573 | + | boxMat[2] = atof( foo ); |
574 | + | |
575 | + | // get the Hy vector |
576 | + | |
577 | + | foo = strtok(NULL, " ,;\t"); |
578 | + | if(foo == NULL){ |
579 | + | sprintf( painCave.errMsg, |
580 | + | "error in reading Hy[0] from %s\n", |
581 | + | c_in_name ); |
582 | + | return strdup( painCave.errMsg ); |
583 | + | } |
584 | + | boxMat[3] = atof( foo ); |
585 | + | |
586 | + | foo = strtok(NULL, " ,;\t"); |
587 | + | if(foo == NULL){ |
588 | + | sprintf( painCave.errMsg, |
589 | + | "error in reading Hy[1] from %s\n", |
590 | + | c_in_name ); |
591 | + | return strdup( painCave.errMsg ); |
592 | + | } |
593 | + | boxMat[4] = atof( foo ); |
594 | + | |
595 | + | foo = strtok(NULL, " ,;\t"); |
596 | + | if(foo == NULL){ |
597 | + | sprintf( painCave.errMsg, |
598 | + | "error in reading Hy[2] from %s\n", |
599 | + | c_in_name ); |
600 | + | return strdup( painCave.errMsg ); |
601 | + | } |
602 | + | boxMat[5] = atof( foo ); |
603 | + | |
604 | + | // get the Hz vector |
605 | + | |
606 | + | foo = strtok(NULL, " ,;\t"); |
607 | + | if(foo == NULL){ |
608 | + | sprintf( painCave.errMsg, |
609 | + | "error in reading Hz[0] from %s\n", |
610 | + | c_in_name ); |
611 | + | return strdup( painCave.errMsg ); |
612 | + | } |
613 | + | boxMat[6] = atof( foo ); |
614 | + | |
615 | + | foo = strtok(NULL, " ,;\t"); |
616 | + | if(foo == NULL){ |
617 | + | sprintf( painCave.errMsg, |
618 | + | "error in reading Hz[1] from %s\n", |
619 | + | c_in_name ); |
620 | + | return strdup( painCave.errMsg ); |
621 | + | } |
622 | + | boxMat[7] = atof( foo ); |
623 | + | |
624 | + | foo = strtok(NULL, " ,;\t"); |
625 | + | if(foo == NULL){ |
626 | + | sprintf( painCave.errMsg, |
627 | + | "error in reading Hz[2] from %s\n", |
628 | + | c_in_name ); |
629 | + | return strdup( painCave.errMsg ); |
630 | + | } |
631 | + | boxMat[8] = atof( foo ); |
632 | + | |
633 | + | return NULL; |
634 | + | } |
635 | + | |
636 | + | |
637 | #ifdef IS_MPI | |
638 | ||
639 | // a couple of functions to let us escape the read loop |
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