APBS 3.0.0
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apolparm.c
Go to the documentation of this file.
1
57#include "apolparm.h"
58
59VEMBED(rcsid="$Id$")
60
61#if !defined(VINLINE_MGPARM)
62
63#endif /* if !defined(VINLINE_MGPARM) */
64
66
67 /* Set up the structure */
68 APOLparm *thee = VNULL;
69 thee = (APOLparm*)Vmem_malloc(VNULL, 1, sizeof(APOLparm));
70 VASSERT( thee != VNULL);
71 VASSERT( APOLparm_ctor2(thee) == VRC_SUCCESS );
72
73 return thee;
74}
75
76VPUBLIC Vrc_Codes APOLparm_ctor2(APOLparm *thee) {
77
78 int i;
79
80 if (thee == VNULL) return VRC_FAILURE;
81
82 thee->parsed = 0;
83
84 thee->setgrid = 0;
85 thee->setmolid = 0;
86 thee->setbconc = 0;
87 thee->setsdens = 0;
88 thee->setdpos = 0;
89 thee->setpress = 0;
90 thee->setsrfm = 0;
91 thee->setsrad = 0;
92 thee->setswin = 0;
93
94 thee->settemp = 0;
95 thee->setgamma = 0;
96
97 thee->setwat = 0;
98
99 thee->sav = 0.0;
100 thee->sasa = 0.0;
101 thee->wcaEnergy = 0.0;
102
103 for(i=0;i<3;i++) thee->totForce[i] = 0.0;
104
105 return VRC_SUCCESS;
106}
107
108VPUBLIC void APOLparm_copy(
109 APOLparm *thee,
110 APOLparm *source
111 ) {
112
113 int i;
114
115 thee->parsed = source->parsed;
116
117 for (i=0; i<3; i++) thee->grid[i] = source->grid[i];
118 thee->setgrid = source->setgrid;
119
120 thee->molid = source->molid;
121 thee->setmolid = source->setmolid;
122
123 thee->bconc = source->bconc ;
124 thee->setbconc= source->setbconc ;
125
126 thee->sdens = source->sdens ;
127 thee->setsdens= source->setsdens ;
128
129 thee->dpos = source->dpos ;
130 thee->setdpos= source->setdpos ;
131
132 thee->press = source->press ;
133 thee->setpress = source->setpress ;
134
135 thee->srfm = source->srfm ;
136 thee->setsrfm = source->setsrfm ;
137
138 thee->srad = source->srad ;
139 thee->setsrad = source->setsrad ;
140
141 thee->swin = source->swin ;
142 thee->setswin = source->setswin ;
143
144 thee->temp = source->temp ;
145 thee->settemp = source->settemp ;
146
147 thee->gamma = source->gamma ;
148 thee->setgamma = source->setgamma ;
149
150 thee->calcenergy = source->calcenergy ;
151 thee->setcalcenergy = source->setcalcenergy ;
152
153 thee->calcforce = source->calcforce ;
154 thee->setcalcforce = source->setcalcforce ;
155
156 thee->setwat = source->setwat ;
157
158 thee->sav = source->sav;
159 thee->sasa = source->sasa;
160 thee->wcaEnergy = source->wcaEnergy;
161
162 for(i=0;i<3;i++) thee->totForce[i] = source->totForce[i];
163
164 return;
165}
166
167VPUBLIC void APOLparm_dtor(APOLparm **thee) {
168 if ((*thee) != VNULL) {
169 APOLparm_dtor2(*thee);
170 Vmem_free(VNULL, 1, sizeof(APOLparm), (void **)thee);
171 (*thee) = VNULL;
172 }
173
174 return;
175}
176
177VPUBLIC void APOLparm_dtor2(APOLparm *thee) { ; }
178
179VPUBLIC Vrc_Codes APOLparm_check(APOLparm *thee) {
180
181
182 Vrc_Codes rc;
183 rc = VRC_SUCCESS;
184
185 if (!thee->parsed) {
186 Vnm_print(2, "APOLparm_check: not filled!\n");
187 return VRC_FAILURE;
188 }
189 if (!thee->setgrid) {
190 Vnm_print(2, "APOLparm_check: grid not set!\n");
191 rc = VRC_FAILURE;
192 }
193 if (!thee->setmolid) {
194 Vnm_print(2, "APOLparm_check: molid not set!\n");
195 rc = VRC_FAILURE;
196 }
197 if (!thee->setbconc) {
198 Vnm_print(2, "APOLparm_check: bconc not set!\n");
199 rc = VRC_FAILURE;
200 }
201 if (!thee->setsdens) {
202 Vnm_print(2, "APOLparm_check: sdens not set!\n");
203 rc = VRC_FAILURE;
204 }
205 if (!thee->setdpos) {
206 Vnm_print(2, "APOLparm_check: dpos not set!\n");
207 rc = VRC_FAILURE;
208 }
209 if (!thee->setpress) {
210 Vnm_print(2, "APOLparm_check: press not set!\n");
211 rc = VRC_FAILURE;
212 }
213 if (!thee->setsrfm) {
214 Vnm_print(2, "APOLparm_check: srfm not set!\n");
215 rc = VRC_FAILURE;
216 }
217 if (!thee->setsrad) {
218 Vnm_print(2, "APOLparm_check: srad not set!\n");
219 rc = VRC_FAILURE;
220 }
221 if (!thee->setswin) {
222 Vnm_print(2, "APOLparm_check: swin not set!\n");
223 rc = VRC_FAILURE;
224 }
225 if (!thee->settemp) {
226 Vnm_print(2, "APOLparm_check: temp not set!\n");
227 rc = VRC_FAILURE;
228 }
229 if (!thee->setgamma) {
230 Vnm_print(2, "APOLparm_check: gamma not set!\n");
231 rc = VRC_FAILURE;
232 }
233 return rc;
234
235}
236
237VPRIVATE Vrc_Codes APOLparm_parseGRID(APOLparm *thee, Vio *sock) {
238
239 char tok[VMAX_BUFSIZE];
240 double tf;
241
242 VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
243 if (sscanf(tok, "%lf", &tf) == 0) {
244 Vnm_print(2, "NOsh: Read non-float (%s) while parsing GRID \
245keyword!\n", tok);
246 return VRC_WARNING;
247 } else thee->grid[0] = tf;
248 VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
249 if (sscanf(tok, "%lf", &tf) == 0) {
250 Vnm_print(2, "NOsh: Read non-float (%s) while parsing GRID \
251keyword!\n", tok);
252 return VRC_WARNING;
253 } else thee->grid[1] = tf;
254 VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
255 if (sscanf(tok, "%lf", &tf) == 0) {
256 Vnm_print(2, "NOsh: Read non-float (%s) while parsing GRID \
257keyword!\n", tok);
258 return VRC_WARNING;
259 } else thee->grid[2] = tf;
260 thee->setgrid = 1;
261 return VRC_SUCCESS;
262
263VERROR1:
264 Vnm_print(2, "parseAPOL: ran out of tokens!\n");
265 return VRC_WARNING;
266}
267
268VPRIVATE Vrc_Codes APOLparm_parseMOL(APOLparm *thee, Vio *sock) {
269 int ti;
270 char tok[VMAX_BUFSIZE];
271
272 VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
273 if (sscanf(tok, "%d", &ti) == 0) {
274 Vnm_print(2, "NOsh: Read non-int (%s) while parsing MOL \
275keyword!\n", tok);
276 return VRC_WARNING;
277 }
278 thee->molid = ti;
279 thee->setmolid = 1;
280 return VRC_SUCCESS;
281
282VERROR1:
283 Vnm_print(2, "parseAPOL: ran out of tokens!\n");
284 return VRC_WARNING;
285}
286
287VPRIVATE Vrc_Codes APOLparm_parseSRFM(APOLparm *thee, Vio *sock) {
288 char tok[VMAX_BUFSIZE];
289
290 VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
291
292 if (Vstring_strcasecmp(tok, "sacc") == 0) {
293 thee->srfm = VSM_MOL;
294 thee->setsrfm = 1;
295 return VRC_SUCCESS;
296 } else {
297 Vnm_print(2, "parseAPOL: Unrecongnized keyword (%s) when parsing srfm!\n", tok);
298 Vnm_print(2, "parseAPOL: Accepted values for srfm = sacc\n");
299 return VRC_WARNING;
300 }
301
302 return VRC_FAILURE;
303
304VERROR1:
305 Vnm_print(2, "parseAPOL: ran out of tokens!\n");
306 return VRC_WARNING;
307}
308
309VPRIVATE Vrc_Codes APOLparm_parseSRAD(APOLparm *thee, Vio *sock) {
310 char tok[VMAX_BUFSIZE];
311 double tf;
312
313 VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
314 if (sscanf(tok, "%lf", &tf) == 0) {
315 Vnm_print(2, "NOsh: Read non-float (%s) while parsing SRAD \
316keyword!\n", tok);
317 return VRC_WARNING;
318 }
319 thee->srad = tf;
320 thee->setsrad = 1;
321 return VRC_SUCCESS;
322
323VERROR1:
324 Vnm_print(2, "parseAPOL: ran out of tokens!\n");
325 return VRC_WARNING;
326}
327
328VPRIVATE Vrc_Codes APOLparm_parseSWIN(APOLparm *thee, Vio *sock) {
329 char tok[VMAX_BUFSIZE];
330 double tf;
331
332 VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
333 if (sscanf(tok, "%lf", &tf) == 0) {
334 Vnm_print(2, "NOsh: Read non-float (%s) while parsing SWIN \
335keyword!\n", tok);
336 return VRC_WARNING;
337 }
338 thee->swin = tf;
339 thee->setswin = 1;
340 return VRC_SUCCESS;
341
342VERROR1:
343 Vnm_print(2, "parseAPOL: ran out of tokens!\n");
344 return VRC_WARNING;
345}
346
347VPRIVATE Vrc_Codes APOLparm_parseTEMP(APOLparm *thee, Vio *sock) {
348 char tok[VMAX_BUFSIZE];
349 double tf;
350
351 VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
352 if (sscanf(tok, "%lf", &tf) == 0) {
353 Vnm_print(2, "NOsh: Read non-float (%s) while parsing TEMP \
354keyword!\n", tok);
355 return VRC_WARNING;
356 }
357 thee->temp = tf;
358 thee->settemp = 1;
359 return VRC_SUCCESS;
360
361VERROR1:
362 Vnm_print(2, "parseAPOL: ran out of tokens!\n");
363 return VRC_WARNING;
364}
365
366VPRIVATE Vrc_Codes APOLparm_parseGAMMA(APOLparm *thee, Vio *sock) {
367 char tok[VMAX_BUFSIZE];
368 double tf;
369
370 VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
371 if (sscanf(tok, "%lf", &tf) == 0) {
372 Vnm_print(2, "NOsh: Read non-float (%s) while parsing GAMMA \
373keyword!\n", tok);
374 return VRC_WARNING;
375 }
376 thee->gamma = tf;
377 thee->setgamma = 1;
378 return VRC_SUCCESS;
379
380VERROR1:
381 Vnm_print(2, "parseAPOL: ran out of tokens!\n");
382 return VRC_WARNING;
383}
384
385VPRIVATE Vrc_Codes APOLparm_parseCALCENERGY(APOLparm *thee, Vio *sock) {
386 char tok[VMAX_BUFSIZE];
387 int ti;
388
389 VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
390 /* Parse number */
391 if (sscanf(tok, "%d", &ti) == 1) {
393 thee->setcalcenergy = 1;
394
395 Vnm_print(2, "parseAPOL: Warning -- parsed deprecated \"calcenergy \
396%d\" statement.\n", ti);
397 Vnm_print(2, "parseAPOL: Please use \"calcenergy ");
398 switch (thee->calcenergy) {
399 case ACE_NO:
400 Vnm_print(2, "no");
401 break;
402 case ACE_TOTAL:
403 Vnm_print(2, "total");
404 break;
405 case ACE_COMPS:
406 Vnm_print(2, "comps");
407 break;
408 default:
409 Vnm_print(2, "UNKNOWN");
410 break;
411 }
412 Vnm_print(2, "\" instead.\n");
413 return VRC_SUCCESS;
414 } else if (Vstring_strcasecmp(tok, "no") == 0) {
415 thee->calcenergy = ACE_NO;
416 thee->setcalcenergy = 1;
417 return VRC_SUCCESS;
418 } else if (Vstring_strcasecmp(tok, "total") == 0) {
419 thee->calcenergy = ACE_TOTAL;
420 thee->setcalcenergy = 1;
421 return VRC_SUCCESS;
422 } else if (Vstring_strcasecmp(tok, "comps") == 0) {
423 thee->calcenergy = ACE_COMPS;
424 thee->setcalcenergy = 1;
425 return VRC_SUCCESS;
426 } else {
427 Vnm_print(2, "NOsh: Unrecognized parameter (%s) while parsing \
428calcenergy!\n", tok);
429 return VRC_WARNING;
430 }
431 return VRC_FAILURE;
432
433VERROR1:
434 Vnm_print(2, "parseAPOL: ran out of tokens!\n");
435 return VRC_WARNING;
436}
437
438VPRIVATE Vrc_Codes APOLparm_parseCALCFORCE(APOLparm *thee, Vio *sock) {
439 char tok[VMAX_BUFSIZE];
440 int ti;
441
442 VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
443 /* Parse number */
444 if (sscanf(tok, "%d", &ti) == 1) {
445 thee->calcforce = (APOLparm_calcForce)ti;
446 thee->setcalcforce = 1;
447
448 Vnm_print(2, "parseAPOL: Warning -- parsed deprecated \"calcforce \
449%d\" statement.\n", ti);
450 Vnm_print(2, "parseAPOL: Please use \"calcforce ");
451 switch (thee->calcenergy) {
452 case ACF_NO:
453 Vnm_print(2, "no");
454 break;
455 case ACF_TOTAL:
456 Vnm_print(2, "total");
457 break;
458 case ACF_COMPS:
459 Vnm_print(2, "comps");
460 break;
461 default:
462 Vnm_print(2, "UNKNOWN");
463 break;
464 }
465 Vnm_print(2, "\" instead.\n");
466 return VRC_SUCCESS;
467 } else if (Vstring_strcasecmp(tok, "no") == 0) {
468 thee->calcforce = ACF_NO;
469 thee->setcalcforce = 1;
470 return VRC_SUCCESS;
471 } else if (Vstring_strcasecmp(tok, "total") == 0) {
472 thee->calcforce = ACF_TOTAL;
473 thee->setcalcforce = 1;
474 return VRC_SUCCESS;
475 } else if (Vstring_strcasecmp(tok, "comps") == 0) {
476 thee->calcforce = ACF_COMPS;
477 thee->setcalcforce = 1;
478 return VRC_SUCCESS;
479 } else {
480 Vnm_print(2, "NOsh: Unrecognized parameter (%s) while parsing \
481calcforce!\n", tok);
482 return VRC_WARNING;
483 }
484 return VRC_FAILURE;
485
486VERROR1:
487 Vnm_print(2, "parseAPOL: ran out of tokens!\n");
488 return VRC_WARNING;
489}
490
491VPRIVATE Vrc_Codes APOLparm_parseBCONC(APOLparm *thee, Vio *sock) {
492 char tok[VMAX_BUFSIZE];
493 double tf;
494
495 VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
496 if (sscanf(tok, "%lf", &tf) == 0) {
497 Vnm_print(2, "NOsh: Read non-float (%s) while parsing BCONC \
498keyword!\n", tok);
499 return VRC_WARNING;
500 }
501 thee->bconc = tf;
502 thee->setbconc = 1;
503 return VRC_SUCCESS;
504
505VERROR1:
506 Vnm_print(2, "parseAPOL: ran out of tokens!\n");
507 return VRC_WARNING;
508}
509
510VPRIVATE Vrc_Codes APOLparm_parseSDENS(APOLparm *thee, Vio *sock) {
511 char tok[VMAX_BUFSIZE];
512 double tf;
513
514 VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
515 if (sscanf(tok, "%lf", &tf) == 0) {
516 Vnm_print(2, "NOsh: Read non-float (%s) while parsing SDENS \
517keyword!\n", tok);
518 return VRC_WARNING;
519 }
520 thee->sdens = tf;
521 thee->setsdens = 1;
522 return VRC_SUCCESS;
523
524VERROR1:
525 Vnm_print(2, "parseAPOL: ran out of tokens!\n");
526 return VRC_WARNING;
527}
528
529VPRIVATE Vrc_Codes APOLparm_parseDPOS(APOLparm *thee, Vio *sock) {
530 char tok[VMAX_BUFSIZE];
531 double tf;
532
533 VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
534 if (sscanf(tok, "%lf", &tf) == 0) {
535 Vnm_print(2, "NOsh: Read non-float (%s) while parsing SDENS \
536keyword!\n", tok);
537 return VRC_WARNING;
538 }
539 thee->dpos = tf;
540 thee->setdpos = 1;
541
542 if(thee->dpos < 0.001){
543 Vnm_print(1,"\nWARNING WARNING WARNING WARNING WARNING\n");
544 Vnm_print(1,"NOsh: dpos is set to a very small value.\n");
545 Vnm_print(1,"NOsh: If you are not using a PQR file, you can \
546safely ignore this message.\n");
547 Vnm_print(1,"NOsh: Otherwise please choose a value greater than \
548or equal to 0.001.\n\n");
549 }
550
551 return VRC_SUCCESS;
552
553VERROR1:
554 Vnm_print(2, "parseAPOL: ran out of tokens!\n");
555 return VRC_WARNING;
556}
557
558VPRIVATE Vrc_Codes APOLparm_parsePRESS(APOLparm *thee, Vio *sock) {
559 char tok[VMAX_BUFSIZE];
560 double tf;
561
562 VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
563 if (sscanf(tok, "%lf", &tf) == 0) {
564 Vnm_print(2, "NOsh: Read non-float (%s) while parsing PRESS \
565keyword!\n", tok);
566 return VRC_WARNING;
567 }
568 thee->press = tf;
569 thee->setpress = 1;
570 return VRC_SUCCESS;
571
572VERROR1:
573 Vnm_print(2, "parseAPOL: ran out of tokens!\n");
574 return VRC_WARNING;
575}
576
577VPUBLIC Vrc_Codes APOLparm_parseToken(APOLparm *thee, char tok[VMAX_BUFSIZE],
578 Vio *sock) {
579
580 if (thee == VNULL) {
581 Vnm_print(2, "parseAPOL: got NULL thee!\n");
582 return VRC_WARNING;
583 }
584
585 if (sock == VNULL) {
586 Vnm_print(2, "parseAPOL: got NULL socket!\n");
587 return VRC_WARNING;
588 }
589
590 if (Vstring_strcasecmp(tok, "mol") == 0) {
591 return APOLparm_parseMOL(thee, sock);
592 } else if (Vstring_strcasecmp(tok, "grid") == 0) {
593 return APOLparm_parseGRID(thee, sock);
594 } else if (Vstring_strcasecmp(tok, "dime") == 0) {
595 Vnm_print(2, "APOLparm_parseToken: The DIME and GLEN keywords for APOLAR have been replaced with GRID.\n");
596 Vnm_print(2, "APOLparm_parseToken: Please see the APBS User Guide for more information.\n");
597 return VRC_WARNING;
598 } else if (Vstring_strcasecmp(tok, "glen") == 0) {
599 Vnm_print(2, "APOLparm_parseToken: The DIME and GLEN keywords for APOLAR have been replaced with GRID.\n");
600 Vnm_print(2, "APOLparm_parseToken: Please see the APBS User Guide for more information.\n");
601 return VRC_WARNING;
602 } else if (Vstring_strcasecmp(tok, "bconc") == 0) {
603 return APOLparm_parseBCONC(thee, sock);
604 } else if (Vstring_strcasecmp(tok, "sdens") == 0) {
605 return APOLparm_parseSDENS(thee, sock);
606 } else if (Vstring_strcasecmp(tok, "dpos") == 0) {
607 return APOLparm_parseDPOS(thee, sock);
608 } else if (Vstring_strcasecmp(tok, "srfm") == 0) {
609 return APOLparm_parseSRFM(thee, sock);
610 } else if (Vstring_strcasecmp(tok, "srad") == 0) {
611 return APOLparm_parseSRAD(thee, sock);
612 } else if (Vstring_strcasecmp(tok, "swin") == 0) {
613 return APOLparm_parseSWIN(thee, sock);
614 } else if (Vstring_strcasecmp(tok, "temp") == 0) {
615 return APOLparm_parseTEMP(thee, sock);
616 } else if (Vstring_strcasecmp(tok, "gamma") == 0) {
617 return APOLparm_parseGAMMA(thee, sock);
618 } else if (Vstring_strcasecmp(tok, "press") == 0) {
619 return APOLparm_parsePRESS(thee, sock);
620 } else if (Vstring_strcasecmp(tok, "calcenergy") == 0) {
621 return APOLparm_parseCALCENERGY(thee, sock);
622 } else if (Vstring_strcasecmp(tok, "calcforce") == 0) {
623 return APOLparm_parseCALCFORCE(thee, sock);
624 }
625
626 return VRC_FAILURE;
627
628}
VPUBLIC void APOLparm_dtor(APOLparm **thee)
Object destructor.
Definition apolparm.c:167
enum eAPOLparm_calcForce APOLparm_calcForce
Define eAPOLparm_calcForce enumeration as APOLparm_calcForce.
Definition apolparm.h:105
VPUBLIC APOLparm * APOLparm_ctor()
Construct APOLparm.
Definition apolparm.c:65
VPUBLIC void APOLparm_dtor2(APOLparm *thee)
FORTRAN stub for object destructor.
Definition apolparm.c:177
VPUBLIC void APOLparm_copy(APOLparm *thee, APOLparm *source)
Copy target object into thee.
Definition apolparm.c:108
VPUBLIC Vrc_Codes APOLparm_check(APOLparm *thee)
Consistency check for parameter values stored in object.
Definition apolparm.c:179
enum eAPOLparm_calcEnergy APOLparm_calcEnergy
Define eAPOLparm_calcEnergy enumeration as APOLparm_calcEnergy.
Definition apolparm.h:89
VPUBLIC Vrc_Codes APOLparm_ctor2(APOLparm *thee)
FORTRAN stub to construct APOLparm.
Definition apolparm.c:76
@ ACF_NO
Definition apolparm.h:96
@ ACF_COMPS
Definition apolparm.h:98
@ ACF_TOTAL
Definition apolparm.h:97
@ ACE_NO
Definition apolparm.h:80
@ ACE_TOTAL
Definition apolparm.h:81
@ ACE_COMPS
Definition apolparm.h:82
VPUBLIC Vrc_Codes APOLparm_parseToken(APOLparm *thee, char tok[VMAX_BUFSIZE], Vio *sock)
Parse an MG keyword from an input file.
Definition apolparm.c:577
#define VEMBED(rctag)
Allows embedding of RCS ID tags in object files.
Definition vhal.h:556
@ VSM_MOL
Definition vhal.h:103
@ VRC_FAILURE
Definition vhal.h:69
@ VRC_SUCCESS
Definition vhal.h:70
VPUBLIC int Vstring_strcasecmp(const char *s1, const char *s2)
Case-insensitive string comparison (BSD standard)
Definition vstring.c:66
Parameter structure for APOL-specific variables from input files.
Definition apolparm.h:129
APOLparm_calcEnergy calcenergy
Definition apolparm.h:167
int setsrad
Definition apolparm.h:155
double press
Definition apolparm.h:148
APOLparm_calcForce calcforce
Definition apolparm.h:170
int setgamma
Definition apolparm.h:165
int setdpos
Definition apolparm.h:146
int setcalcforce
Definition apolparm.h:171
int setbconc
Definition apolparm.h:140
int parsed
Definition apolparm.h:131
int setpress
Definition apolparm.h:149
double grid[3]
Definition apolparm.h:133
int setwat
Definition apolparm.h:180
double totForce[3]
Definition apolparm.h:178
int setmolid
Definition apolparm.h:137
int setswin
Definition apolparm.h:158
double dpos
Definition apolparm.h:145
double swin
Definition apolparm.h:157
int settemp
Definition apolparm.h:161
double gamma
Definition apolparm.h:163
double sdens
Definition apolparm.h:142
int setgrid
Definition apolparm.h:134
int setsrfm
Definition apolparm.h:152
int setsdens
Definition apolparm.h:143
double sav
Definition apolparm.h:176
double temp
Definition apolparm.h:160
Vsurf_Meth srfm
Definition apolparm.h:151
double bconc
Definition apolparm.h:139
double wcaEnergy
Definition apolparm.h:177
int molid
Definition apolparm.h:136
double srad
Definition apolparm.h:154
double sasa
Definition apolparm.h:175
int setcalcenergy
Definition apolparm.h:168