38 |
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#include "io/BondTypesSectionParser.hpp" |
39 |
|
#include "io/BendTypesSectionParser.hpp" |
40 |
|
#include "io/TorsionTypesSectionParser.hpp" |
41 |
+ |
#include "UseTheForce/ForceFieldCreator.hpp" |
42 |
|
|
43 |
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namespace oopse { |
44 |
|
|
45 |
< |
//definition of createDUFF |
46 |
< |
ForceField* createDUFF() { |
46 |
< |
return new DUFF(); |
47 |
< |
} |
48 |
< |
|
49 |
< |
//register createDUFF to ForceFieldFactory |
50 |
< |
bool registerDUFFStatus = ForceFieldFactory::getInstance()->registerForceField("DUFF", createDUFF); |
51 |
< |
|
45 |
> |
static ForceFieldBuilder<DUFF>* DUFFCreator = new ForceFieldBuilder<DUFF>("DUFF"); |
46 |
> |
|
47 |
|
DUFF::DUFF(){ |
48 |
|
|
49 |
|
//set default force field filename |
90 |
|
|
91 |
|
} |
92 |
|
|
98 |
– |
/* |
99 |
– |
ParseState DUFF::getSection(const std::string& section) { |
100 |
– |
ParseState result; |
101 |
– |
|
102 |
– |
switch(section) { |
103 |
– |
case "AtomTypes" : |
104 |
– |
result = DUFF::AtomTypeSection; |
105 |
– |
break; |
106 |
– |
case "DirectionalAtomTypes" : |
107 |
– |
result = DUFF::DirectionalAtomTypeSection; |
108 |
– |
break; |
109 |
– |
|
110 |
– |
case "BondTypes" : |
111 |
– |
result = DUFF::BondTypeSection; |
112 |
– |
break; |
113 |
– |
|
114 |
– |
case "BendTypes" : |
115 |
– |
result = DUFF::BendTypeSection; |
116 |
– |
break; |
117 |
– |
|
118 |
– |
case "TorsionTypes" : |
119 |
– |
result = DUFF::TorsionTypeSection; |
120 |
– |
break; |
121 |
– |
default: |
122 |
– |
result = DUFF::UnknownSection; |
123 |
– |
} |
124 |
– |
|
125 |
– |
return result; |
126 |
– |
} |
127 |
– |
|
128 |
– |
void DUFF::parse(const std::string& filename) { |
129 |
– |
ifstrstream* ffStream; |
130 |
– |
ffStream = openForceFieldFile(filename); |
131 |
– |
const int bufferSize = 65535; |
132 |
– |
std::string line; |
133 |
– |
char buffer[bufferSize]; |
134 |
– |
int lineNo = 0; |
135 |
– |
int atomIdent = getNAtomType() + 1; //atom's indent begins from 1 (since only fortran's array begins from 1) |
136 |
– |
ParseState currentSection = DUFF::UnknownSection; |
137 |
– |
|
138 |
– |
while(ffStream.getline(buffer, bufferSize)){ |
139 |
– |
++lineNo; |
140 |
– |
|
141 |
– |
line = trimSpaces(buffer); |
142 |
– |
//a line begins with "//" is comment |
143 |
– |
if ( line.empty() || (line.size() >= 2 && line[0] == '/' && line[1] == '/')) { |
144 |
– |
continue; |
145 |
– |
} else { |
146 |
– |
|
147 |
– |
switch(currentSection) { |
148 |
– |
case DUFF::AtomTypeSection : |
149 |
– |
parseAtomType(line, lineNo, atomIdent); |
150 |
– |
break; |
151 |
– |
|
152 |
– |
case DUFF::DirectionalAtomTypeSection : |
153 |
– |
parseDirectionalAtomType(line, lineNo); |
154 |
– |
break; |
155 |
– |
|
156 |
– |
case DUFF::BondTypeSection : |
157 |
– |
parseBondType(line, lineNo); |
158 |
– |
break; |
159 |
– |
|
160 |
– |
case DUFF::BendTypeSection : |
161 |
– |
parseBendType(line, lineNo); |
162 |
– |
break; |
163 |
– |
|
164 |
– |
case DUFF::TorsionTypeSection : |
165 |
– |
parseTorsionType(line, lineNo); |
166 |
– |
break; |
167 |
– |
|
168 |
– |
case DUFF::UnknownSection: |
169 |
– |
StringTokenizer tokenizer(line); |
170 |
– |
|
171 |
– |
std::string keyword = tokenizer.nextToken(); |
172 |
– |
std::string section = tokenizer.nextToken(); |
173 |
– |
|
174 |
– |
ParseState newSection = getSection(section); |
175 |
– |
if (keyword != "begin" || keyword != "end") { |
176 |
– |
std::cerr << "DUFF Parsing Error at line " << lineNo << ": " << line << std::endl; |
177 |
– |
} else if (keyword == "begin") { |
178 |
– |
if (newSection == DUFF::UnknownSection) { |
179 |
– |
std::cerr << "DUFF Parsing Error at line " << lineNo << ": " << line << std::endl; |
180 |
– |
} else { |
181 |
– |
//enter a new section |
182 |
– |
currentSection = newSection; |
183 |
– |
} |
184 |
– |
|
185 |
– |
} else if (keyword == "end"){ |
186 |
– |
if (currentSection == newSection) ) { |
187 |
– |
//leave a section |
188 |
– |
currentSection = DUFF::UnknownSection; |
189 |
– |
} else { |
190 |
– |
std::cerr << "DUFF Parsing Error at line " << lineNo << ": " << line << std::endl; |
191 |
– |
} |
192 |
– |
|
193 |
– |
} |
194 |
– |
break; |
195 |
– |
default : |
196 |
– |
|
197 |
– |
} |
198 |
– |
|
199 |
– |
} |
200 |
– |
} |
201 |
– |
|
202 |
– |
delete ffStream; |
203 |
– |
} |
204 |
– |
|
205 |
– |
void DUFF::parseAtomType(const std::string& line, int lineNo, int& ident){ |
206 |
– |
StringTokenizer tokenizer(line); |
207 |
– |
int nTokens = tokenizer.countTokens(); |
208 |
– |
|
209 |
– |
//in AtomTypeSection, a line at least contains 5 tokens |
210 |
– |
//atomTypeName, is Directional, isLJ, isCharge and mass |
211 |
– |
if (nTokens < 5) { |
212 |
– |
|
213 |
– |
} else { |
214 |
– |
|
215 |
– |
std::string atomTypeName = tokenizer.nextToken(); |
216 |
– |
bool isDirectional = tokenizer.nextTokenAsBool(); |
217 |
– |
bool isLJ = tokenizer.nextTokenAsBool(); |
218 |
– |
bool isCharge = tokenizer.nextTokenAsBool(); |
219 |
– |
double mass = tokenizer.nextTokenAsDouble(); |
220 |
– |
double epsilon; |
221 |
– |
double sigma; |
222 |
– |
double charge; |
223 |
– |
nTokens -= 5; |
224 |
– |
|
225 |
– |
//parse epsilon and sigma |
226 |
– |
if (isLJ) { |
227 |
– |
if (nTokens >= 2) { |
228 |
– |
epsilon = tokenizer.nextTokenAsDouble(); |
229 |
– |
sigma = tokenizer.nextTokenAsDouble(); |
230 |
– |
nTokens -= 2; |
231 |
– |
} else { |
232 |
– |
|
233 |
– |
} |
234 |
– |
} |
235 |
– |
|
236 |
– |
//parse charge |
237 |
– |
if (isCharge) { |
238 |
– |
if (nTokens >= 1) { |
239 |
– |
charge = tokenizer.nextTokenAsDouble(); |
240 |
– |
nTokens -= 1; |
241 |
– |
} else { |
242 |
– |
|
243 |
– |
} |
244 |
– |
} |
245 |
– |
|
246 |
– |
AtomType* atomType; |
247 |
– |
if (isDirectional) { |
248 |
– |
atomType = new DirectionalAtomType(); |
249 |
– |
} else { |
250 |
– |
atomType = new AtomType(); |
251 |
– |
} |
252 |
– |
|
253 |
– |
atomType->setName(atomTypeName); |
254 |
– |
atomType->setMass(mass); |
255 |
– |
|
256 |
– |
if (isLJ) { |
257 |
– |
atomType->setLennardJones(); |
258 |
– |
} |
259 |
– |
|
260 |
– |
if (isCharge) { |
261 |
– |
atomType->setCharge(); |
262 |
– |
} |
263 |
– |
|
264 |
– |
atomType->setIdent(ident); |
265 |
– |
|
266 |
– |
atomType->complete(); |
267 |
– |
|
268 |
– |
int setLJStatus; |
269 |
– |
|
270 |
– |
//notify a new LJtype atom type is created |
271 |
– |
if (isLJ) { |
272 |
– |
newLJtype(&ident, &sigma, &epsilon, &setLJStatus); |
273 |
– |
} |
274 |
– |
|
275 |
– |
int setChargeStatus; |
276 |
– |
if (isCharge) { |
277 |
– |
newChargeType(&ident, &charge, &setChargeStatus) |
278 |
– |
} |
279 |
– |
|
280 |
– |
if (setLJStatus && setChargeStatus) { |
281 |
– |
//add atom type to AtomTypeContainer |
282 |
– |
addAtomType(atomTypeName, atomType); |
283 |
– |
++ident; |
284 |
– |
} else { |
285 |
– |
//error in notifying fortran |
286 |
– |
delete atomType; |
287 |
– |
} |
288 |
– |
} |
289 |
– |
|
290 |
– |
} |
291 |
– |
|
292 |
– |
|
293 |
– |
void DUFF::parseDirectionalAtomType(const std::string& line, int lineNo) { |
294 |
– |
StringTokenizer tokenizer(line); |
295 |
– |
int nTokens = tokenizer.countTokens(); |
296 |
– |
|
297 |
– |
//in DirectionalAtomTypeSection, a line at least contains 6 tokens |
298 |
– |
//AtomTypeName, isDipole, isSticky, I_xx, I_yy and I_zz |
299 |
– |
if (nTokens < 6) { |
300 |
– |
std::cerr << "Not enought tokens" << std::endl; |
301 |
– |
} else { |
302 |
– |
|
303 |
– |
|
304 |
– |
std::string atomTypeName = tokenizer.nextToken(); |
305 |
– |
bool isDipole = tokenizer.nextTokenAsBool(); |
306 |
– |
bool isSticky = tokenizer.nextTokenAsBool(); |
307 |
– |
double Ixx = tokenizer.nextTokenAsDouble(); |
308 |
– |
double Iyy = tokenizer.nextTokenAsDouble(); |
309 |
– |
double Izz = tokenizer.nextTokenAsDouble(); |
310 |
– |
nTokens -= 6; |
311 |
– |
|
312 |
– |
AtomType* atomType = getAtomType(atomTypeName); |
313 |
– |
if (atomType == NULL) { |
314 |
– |
|
315 |
– |
} |
316 |
– |
|
317 |
– |
DirectionalAtomType* dAtomType = dynamic_cast<DirectionalAtomType*>(atomType); |
318 |
– |
if (dAtomType == NULL) { |
319 |
– |
|
320 |
– |
|
321 |
– |
} |
322 |
– |
|
323 |
– |
if (isDipole) { |
324 |
– |
dAtomType->setDipole(); |
325 |
– |
} |
326 |
– |
|
327 |
– |
if (isSticky) { |
328 |
– |
dAtomType->setSticky(); |
329 |
– |
} |
330 |
– |
|
331 |
– |
Mat3x3d inertialMat; |
332 |
– |
inertialMat(0, 0) = Ixx; |
333 |
– |
inertialMat(1, 1) = Iyy; |
334 |
– |
inertialMat(2, 2) = Izz; |
335 |
– |
dAtomType->setI(inertialMat); |
336 |
– |
|
337 |
– |
//read dipole moment |
338 |
– |
double dipole; |
339 |
– |
if (isDipole) { |
340 |
– |
if (nTokens >= 1) { |
341 |
– |
dipole = tokenizer.nextTokenAsDouble(); |
342 |
– |
nTokens -= 1; |
343 |
– |
} else { |
344 |
– |
|
345 |
– |
} |
346 |
– |
} |
347 |
– |
|
348 |
– |
//read sticky parameters |
349 |
– |
double w0; |
350 |
– |
double v0; |
351 |
– |
double v0p; |
352 |
– |
double rl; |
353 |
– |
double ru; |
354 |
– |
double rlp; |
355 |
– |
double rup; |
356 |
– |
if (isSticky) { |
357 |
– |
if (nTokens >= 7) { |
358 |
– |
w0 = tokenizer.nextTokenAsDouble(); |
359 |
– |
v0 = tokenizer.nextTokenAsDouble(); |
360 |
– |
v0p = tokenizer.nextTokenAsDouble(); |
361 |
– |
rl = tokenizer.nextTokenAsDouble(); |
362 |
– |
ru = tokenizer.nextTokenAsDouble(); |
363 |
– |
rlp = tokenizer.nextTokenAsDouble(); |
364 |
– |
rup = tokenizer.nextTokenAsDouble(); |
365 |
– |
nTokens -= 7; |
366 |
– |
} else { |
367 |
– |
|
368 |
– |
} |
369 |
– |
} |
370 |
– |
|
371 |
– |
|
372 |
– |
//notify fotran a newDipoleType is created |
373 |
– |
int ident = dAtomType->getIdent(); |
374 |
– |
int setDipoleStatus; |
375 |
– |
if (isDipole) { |
376 |
– |
newDipoleType(&ident, &dipole, &setDipoleStatus); |
377 |
– |
} |
378 |
– |
|
379 |
– |
//notify fotran a StickyType is created |
380 |
– |
int setStickyStatus; |
381 |
– |
if (isSticky) { |
382 |
– |
makeStickyType( &w0, &v0, &v0p, &rl, &ru, &rlp, &rup); |
383 |
– |
} |
384 |
– |
|
385 |
– |
|
386 |
– |
if (!setDipoleStatus || !setStickyStatus) { |
387 |
– |
|
388 |
– |
} |
389 |
– |
|
390 |
– |
} |
391 |
– |
} |
392 |
– |
|
393 |
– |
void DUFF::parseBondType(const std::string& line, int lineNo){ |
394 |
– |
|
395 |
– |
StringTokenizer tokenizer(line); |
396 |
– |
std::string at1; |
397 |
– |
std::string at2; |
398 |
– |
std::string bt; |
399 |
– |
BondType* bondType = NULL; |
400 |
– |
double b0; |
401 |
– |
|
402 |
– |
int nTokens = tokenizer.countTokens(); |
403 |
– |
|
404 |
– |
if (nTokens < 4) { |
405 |
– |
|
406 |
– |
return; |
407 |
– |
} |
408 |
– |
|
409 |
– |
at1 = tokenizer.nextToken(); |
410 |
– |
at2 = tokenizer.nextToken(); |
411 |
– |
bt = tokenizer.nextToken(); |
412 |
– |
b0 = tokenizer.nextTokenAsDouble(); |
413 |
– |
nTokens -= 4; |
414 |
– |
|
415 |
– |
//switch is a maintain nightmare |
416 |
– |
switch(bt) { |
417 |
– |
case "Fixed" : |
418 |
– |
bondType = new FixedBondType(); |
419 |
– |
break; |
420 |
– |
|
421 |
– |
case "Harmonic" : |
422 |
– |
if (nTokens < 1) { |
423 |
– |
|
424 |
– |
} else { |
425 |
– |
|
426 |
– |
double kb = tokenizer.nextTokenAsDouble(); |
427 |
– |
bondType = new HarmonicBondType(b0, kb); |
428 |
– |
} |
429 |
– |
|
430 |
– |
break; |
431 |
– |
|
432 |
– |
case "Cubic" : |
433 |
– |
if (nTokens < 4) { |
434 |
– |
|
435 |
– |
} else { |
436 |
– |
|
437 |
– |
double k3 = tokenizer.nextTokenAsDouble(); |
438 |
– |
double k2 = tokenizer.nextTokenAsDouble(); |
439 |
– |
double k1 = tokenizer.nextTokenAsDouble(); |
440 |
– |
double k0 = tokenizer.nextTokenAsDouble(); |
441 |
– |
|
442 |
– |
bondType = new CubicBondType(b0, k3, k2, k1, k0); |
443 |
– |
} |
444 |
– |
break; |
445 |
– |
|
446 |
– |
case "Quartic" : |
447 |
– |
if (nTokens < 5) { |
448 |
– |
|
449 |
– |
} else { |
450 |
– |
|
451 |
– |
b0 = tokenizer.nextTokenAsDouble(); |
452 |
– |
double k4 = tokenizer.nextTokenAsDouble(); |
453 |
– |
double k3 = tokenizer.nextTokenAsDouble(); |
454 |
– |
double k2 = tokenizer.nextTokenAsDouble(); |
455 |
– |
double k1 = tokenizer.nextTokenAsDouble(); |
456 |
– |
double k0 = tokenizer.nextTokenAsDouble(); |
457 |
– |
|
458 |
– |
bondType = new QuadraticBondType(b0, k4, k3, k2, k1, k0); |
459 |
– |
} |
460 |
– |
break; |
461 |
– |
|
462 |
– |
case "Polynomial" : |
463 |
– |
if (nTokens < 2 || nTokens % 2 != 0) { |
464 |
– |
|
465 |
– |
} else { |
466 |
– |
int nPairs = nTokens / 2; |
467 |
– |
int power; |
468 |
– |
double coefficient; |
469 |
– |
PolynomialBondType pbt = new PolynomialBondType(); |
470 |
– |
|
471 |
– |
for (int i = 0; i < nPairs; ++i) { |
472 |
– |
power = tokenizer.nextTokenAsInt(); |
473 |
– |
coefficient = tokenizer.nextTokenAsDouble(); |
474 |
– |
pbt->setCoefficient(power, coefficient); |
475 |
– |
} |
476 |
– |
} |
477 |
– |
|
478 |
– |
break; |
479 |
– |
|
480 |
– |
default: |
481 |
– |
|
482 |
– |
} |
483 |
– |
|
484 |
– |
if (bondType != NULL) { |
485 |
– |
addBondType(at1, at2, bondType); |
486 |
– |
} |
487 |
– |
} |
488 |
– |
|
489 |
– |
void DUFF::parseBendType(const std::string& line, int lineNo){ |
490 |
– |
StringTokenizer tokenizer(line); |
491 |
– |
std::string at1; |
492 |
– |
std::string at2; |
493 |
– |
std::string at3; |
494 |
– |
std::string bt; |
495 |
– |
double theta0; |
496 |
– |
BendType* bendType = NULL; |
497 |
– |
|
498 |
– |
int nTokens = tokenizer.countTokens(); |
499 |
– |
|
500 |
– |
if (nTokens < 5) { |
501 |
– |
|
502 |
– |
return; |
503 |
– |
} |
504 |
– |
|
505 |
– |
at1 = tokenizer.nextToken(); |
506 |
– |
at2 = tokenizer.nextToken(); |
507 |
– |
at3 = tokenizer.nextToken(); |
508 |
– |
bt = tokenizer.nextToken(); |
509 |
– |
theta0 = tokenizer.nextTokenAsDouble(); |
510 |
– |
nTokens -= 5; |
511 |
– |
|
512 |
– |
//switch is a maintain nightmare |
513 |
– |
switch(bt) { |
514 |
– |
|
515 |
– |
case "Harmonic" : |
516 |
– |
|
517 |
– |
if (nTokens < 1) { |
518 |
– |
|
519 |
– |
} else { |
520 |
– |
|
521 |
– |
double ktheta = tokenizer.nextTokenAsDouble(); |
522 |
– |
bendType = new HarmonicBendType(theta0, ktheta); |
523 |
– |
} |
524 |
– |
break; |
525 |
– |
case "GhostBend" : |
526 |
– |
if (nTokens < 1) { |
527 |
– |
|
528 |
– |
} else { |
529 |
– |
double ktheta = tokenizer.nextTokenAsDouble(); |
530 |
– |
bendType = new HarmonicBendType(theta0, ktheta); |
531 |
– |
} |
532 |
– |
break; |
533 |
– |
|
534 |
– |
case "UreyBradley" : |
535 |
– |
if (nTokens < 3) { |
536 |
– |
|
537 |
– |
} else { |
538 |
– |
double ktheta = tokenizer.nextTokenAsDouble(); |
539 |
– |
double s0 = tokenizer.nextTokenAsDouble(); |
540 |
– |
double kub = tokenizer.nextTokenAsDouble(); |
541 |
– |
bendType = new UreyBradleyBendType(theta0, ktheta, s0, kub); |
542 |
– |
} |
543 |
– |
break; |
544 |
– |
|
545 |
– |
case "Cubic" : |
546 |
– |
if (nTokens < 4) { |
547 |
– |
|
548 |
– |
} else { |
549 |
– |
|
550 |
– |
double k3 = tokenizer.nextTokenAsDouble(); |
551 |
– |
double k2 = tokenizer.nextTokenAsDouble(); |
552 |
– |
double k1 = tokenizer.nextTokenAsDouble(); |
553 |
– |
double k0 = tokenizer.nextTokenAsDouble(); |
554 |
– |
|
555 |
– |
bendType = new CubicBendType(theta0, k3, k2, k1, k0); |
556 |
– |
} |
557 |
– |
break; |
558 |
– |
|
559 |
– |
case "Quartic" : |
560 |
– |
if (nTokens < 5) { |
561 |
– |
|
562 |
– |
} else { |
563 |
– |
|
564 |
– |
theta0 = tokenizer.nextTokenAsDouble(); |
565 |
– |
double k4 = tokenizer.nextTokenAsDouble(); |
566 |
– |
double k3 = tokenizer.nextTokenAsDouble(); |
567 |
– |
double k2 = tokenizer.nextTokenAsDouble(); |
568 |
– |
double k1 = tokenizer.nextTokenAsDouble(); |
569 |
– |
double k0 = tokenizer.nextTokenAsDouble(); |
570 |
– |
|
571 |
– |
bendType = new QuadraticBendType(theta0, k4, k3, k2, k1, k0); |
572 |
– |
} |
573 |
– |
break; |
574 |
– |
|
575 |
– |
case "Polynomial" : |
576 |
– |
if (nTokens < 2 || nTokens % 2 != 0) { |
577 |
– |
|
578 |
– |
} else { |
579 |
– |
int nPairs = nTokens / 2; |
580 |
– |
int power; |
581 |
– |
double coefficient; |
582 |
– |
PolynomialBendType* pbt = new PolynomialBendType(); |
583 |
– |
|
584 |
– |
for (int i = 0; i < nPairs; ++i) { |
585 |
– |
power = tokenizer.nextTokenAsInt(); |
586 |
– |
coefficient = tokenizer.nextTokenAsDouble(); |
587 |
– |
pbt->setCoefficient(power, coefficient); |
588 |
– |
} |
589 |
– |
} |
590 |
– |
|
591 |
– |
break; |
592 |
– |
|
593 |
– |
default: |
594 |
– |
|
595 |
– |
} |
596 |
– |
|
597 |
– |
if (bendType != NULL) { |
598 |
– |
addBendType(at1, at2, at3, bendType); |
599 |
– |
} |
600 |
– |
|
601 |
– |
} |
602 |
– |
|
603 |
– |
void DUFF::parseTorsionType(const std::string& line, int lineNo){ |
604 |
– |
StringTokenizer tokenizer(line); |
605 |
– |
std::string at1; |
606 |
– |
std::string at2; |
607 |
– |
std::string at3; |
608 |
– |
std::string at4; |
609 |
– |
std::string tt; |
610 |
– |
TorsionType* torsionType = NULL; |
611 |
– |
|
612 |
– |
int nTokens = tokenizer.countTokens(); |
613 |
– |
|
614 |
– |
if (nTokens < 5) { |
615 |
– |
|
616 |
– |
return; |
617 |
– |
} |
618 |
– |
|
619 |
– |
at1 = tokenizer.nextToken(); |
620 |
– |
at2 = tokenizer.nextToken(); |
621 |
– |
at3 = tokenizer.nextToken(); |
622 |
– |
at4 = tokenizer.nextToken(); |
623 |
– |
tt = tokenizer.nextToken(); |
624 |
– |
|
625 |
– |
nTokens -= 5; |
626 |
– |
|
627 |
– |
switch(tt) { |
628 |
– |
|
629 |
– |
case "Cubic" : |
630 |
– |
if (nTokens < 4) { |
631 |
– |
|
632 |
– |
} else { |
633 |
– |
|
634 |
– |
double k3 = tokenizer.nextTokenAsDouble(); |
635 |
– |
double k2 = tokenizer.nextTokenAsDouble(); |
636 |
– |
double k1 = tokenizer.nextTokenAsDouble(); |
637 |
– |
double k0 = tokenizer.nextTokenAsDouble(); |
638 |
– |
|
639 |
– |
bendType = new CubicTorsionType(k3, k2, k1, k0); |
640 |
– |
} |
641 |
– |
break; |
642 |
– |
|
643 |
– |
case "Quartic" : |
644 |
– |
if (nTokens < 5) { |
645 |
– |
|
646 |
– |
} else { |
647 |
– |
|
648 |
– |
theta0 = tokenizer.nextTokenAsDouble(); |
649 |
– |
double k4 = tokenizer.nextTokenAsDouble(); |
650 |
– |
double k3 = tokenizer.nextTokenAsDouble(); |
651 |
– |
double k2 = tokenizer.nextTokenAsDouble(); |
652 |
– |
double k1 = tokenizer.nextTokenAsDouble(); |
653 |
– |
double k0 = tokenizer.nextTokenAsDouble(); |
654 |
– |
|
655 |
– |
bendType = new QuadraticTorsionType( k4, k3, k2, k1, k0); |
656 |
– |
} |
657 |
– |
break; |
658 |
– |
|
659 |
– |
case "Polynomial" : |
660 |
– |
if (nTokens < 2 || nTokens % 2 != 0) { |
661 |
– |
|
662 |
– |
} else { |
663 |
– |
int nPairs = nTokens / 2; |
664 |
– |
int power; |
665 |
– |
double coefficient; |
666 |
– |
PolynomialTorsionType* pbt = new PolynomialTorsionType(); |
667 |
– |
|
668 |
– |
for (int i = 0; i < nPairs; ++i) { |
669 |
– |
power = tokenizer.nextTokenAsInt(); |
670 |
– |
coefficient = tokenizer.nextTokenAsDouble(); |
671 |
– |
pbt->setCoefficient(power, coefficient); |
672 |
– |
} |
673 |
– |
} |
674 |
– |
|
675 |
– |
break; |
676 |
– |
case "Charmm" : |
677 |
– |
|
678 |
– |
if (nTokens < 3 || nTokens % 3 != 0) { |
679 |
– |
|
680 |
– |
} else { |
681 |
– |
int nSets = nTokens / 3; |
682 |
– |
|
683 |
– |
CharmmTorsionType* ctt = new CharmmTorsionType(); |
684 |
– |
|
685 |
– |
for (int i = 0; i < nSets; ++i) { |
686 |
– |
double kchi = tokenizer.nextTokenAsDouble(); |
687 |
– |
int n = tokenizer.nextTokenAsInt(); |
688 |
– |
double delta = tokenizer.nextTokenAsDouble(); |
689 |
– |
|
690 |
– |
ctt->setCharmmTorsionParameter(kchi, n, delta); |
691 |
– |
} |
692 |
– |
} |
693 |
– |
default: |
694 |
– |
|
695 |
– |
} |
696 |
– |
|
697 |
– |
if (torsionType != NULL) { |
698 |
– |
addTorsionType(at1, at2, at3, at4, torsionType); |
699 |
– |
} |
700 |
– |
} |
701 |
– |
*/ |
93 |
|
} //end namespace oopse |