File size: 23,163 Bytes
10f2621 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 | /** @defgroup Vacc Vacc class
* @brief Solvent- and ion-accessibility oracle
*/
/**
* @file vacc.h
* @ingroup Vacc
* @brief Contains declarations for class Vacc
* @version $Id$
* @author Nathan A. Baker
*
* @attention
* @verbatim
*
* APBS -- Adaptive Poisson-Boltzmann Solver
*
* Nathan A. Baker (nathan.baker@pnnl.gov)
* Pacific Northwest National Laboratory
*
* Additional contributing authors listed in the code documentation.
*
* Copyright (c) 2010-2020 Battelle Memorial Institute. Developed at the
* Pacific Northwest National Laboratory, operated by Battelle Memorial
* Institute, Pacific Northwest Division for the U.S. Department of Energy.
*
* Portions Copyright (c) 2002-2010, Washington University in St. Louis.
* Portions Copyright (c) 2002-2010, Nathan A. Baker.
* Portions Copyright (c) 1999-2002, The Regents of the University of
* California.
* Portions Copyright (c) 1995, Michael Holst.
* All rights reserved.
*
* Redistribution and use in source and binary forms, with or without
* modification, are permitted provided that the following conditions are met:
*
* Redistributions of source code must retain the above copyright notice, this
* list of conditions and the following disclaimer.
*
* Redistributions in binary form must reproduce the above copyright notice,
* this list of conditions and the following disclaimer in the documentation
* and/or other materials provided with the distribution.
*
* Neither the name of the developer nor the names of its contributors may be
* used to endorse or promote products derived from this software without
* specific prior written permission.
*
* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
* AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
* IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
* ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE
* LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
* CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF
* SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS
* INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN
* CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE)
* ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF
* THE POSSIBILITY OF SUCH DAMAGE.
*
* @endverbatim
*/
#ifndef _VACC_H_
#define _VACC_H_
#include "apbscfg.h"
#include "maloc/maloc.h"
#if defined(HAVE_MC)
#include "mc/mc.h"
#endif
#include "generic/vhal.h"
#include "generic/valist.h"
#include "generic/vclist.h"
#include "generic/vatom.h"
#include "generic/vunit.h"
#include "generic/apolparm.h"
/**
* @ingroup Vacc
* @author Nathan Baker
* @brief Surface object list of per-atom surface points
*/
struct sVaccSurf {
Vmem *mem; /**< Memory object */
double *xpts; /**< Array of point x-locations */
double *ypts; /**< Array of point y-locations */
double *zpts; /**< Array of point z-locations */
char *bpts; /**< Array of booleans indicating whether a point is (1) or is
* not (0) part of the surface */
double area; /**< Area spanned by these points */
int npts; /**< Length of thee->xpts, ypts, zpts arrays */
double probe_radius; /**< Probe radius (A) with which this surface was
* constructed */
};
/**
* @ingroup Vacc
* @brief Declaration of the VaccSurf class as the VaccSurf structure
*/
typedef struct sVaccSurf VaccSurf;
/**
* @ingroup Vacc
* @author Nathan Baker
* @brief Oracle for solvent- and ion-accessibility around a biomolecule
*/
struct sVacc {
Vmem *mem; /**< Memory management object for this class */
Valist *alist; /**< Valist structure for list of atoms */
Vclist *clist; /**< Vclist structure for atom cell list */
int *atomFlags; /**< Array of boolean flags of length
* Valist_getNumberAtoms(thee->alist) to prevent
* double-counting atoms during calculations */
VaccSurf *refSphere; /**< Reference sphere for SASA calculations */
VaccSurf **surf; /**< Array of surface points for each atom; is not
* initialized until needed (test against VNULL to
* determine initialization state) */
Vset acc; /**< An integer array (to be treated as bitfields) of Vset type
* with length equal to the number of vertices in the mesh */
double surf_density; /**< Minimum solvent accessible surface point density
* (in pts/A^2) */
};
/**
* @ingroup Vacc
* @brief Declaration of the Vacc class as the Vacc structure
*/
typedef struct sVacc Vacc;
#if !defined(VINLINE_VACC)
/** @brief Get number of bytes in this object and its members
* @ingroup Vacc
* @author Nathan Baker
* @returns Number of bytes allocated for object
*/
VEXTERNC unsigned long int Vacc_memChk(
Vacc *thee /**< Object for memory check */
);
#else /* if defined(VINLINE_VACC) */
# define Vacc_memChk(thee) (Vmem_bytes((thee)->mem))
#endif /* if !defined(VINLINE_VACC) */
/**
* @brief Allocate and construct the surface object; do not assign surface
* points to positions
* @ingroup Vacc
* @author Nathan Baker
* @returns Newly allocated and constructed surface object
*/
VEXTERNC VaccSurf* VaccSurf_ctor(
Vmem *mem, /**< Memory manager (can be VNULL) */
double probe_radius, /**< Probe radius (in A) for this surface */
int nsphere /**< Number of points in sphere */
);
/**
* @brief Construct the surface object using previously allocated memory; do
* not assign surface points to positions
* @ingroup Vacc
* @author Nathan Baker
* @returns 1 if successful, 0 otherwise
*/
VEXTERNC int VaccSurf_ctor2(
VaccSurf *thee, /**< Allocated memory */
Vmem *mem, /**< Memory manager (can be VNULL) */
double probe_radius, /**< Probe radius (in A) for this surface */
int nsphere /**< Number of points in sphere */
);
/**
* @brief Destroy the surface object and free its memory
* @ingroup Vacc
* @author Nathan Baker
*/
VEXTERNC void VaccSurf_dtor(
VaccSurf **thee /**< Object to be destroyed */
);
/**
* @brief Destroy the surface object
* @ingroup Vacc
* @author Nathan Baker
*/
VEXTERNC void VaccSurf_dtor2(
VaccSurf *thee /**< Object to be destroyed */
);
/**
* @brief Set up an array of points for a reference sphere of unit radius
*
* Generates approximately npts # of points (actual number stored in
* thee->npts) somewhat uniformly distributed across a sphere of unit radius
* centered at the origin.
*
* @note This routine was shamelessly ripped off from sphere.f from UHBD as
* developed by Michael K. Gilson.
*
* @ingroup Vacc
* @author Nathan Baker (original FORTRAN code by Mike Gilson)
* @return Reference sphere surface object
*/
VEXTERNC VaccSurf* VaccSurf_refSphere(
Vmem *mem, /**< Memory object */
int npts /**< Requested number of points on sphere */
);
/**
* @brief Set up an array of points corresponding to the SAS due to a
* particular atom.
* @ingroup Vacc
* @author Nathan Baker
* @return Atom sphere surface object
*/
VEXTERNC VaccSurf* Vacc_atomSurf(
Vacc *thee, /**< Accessibility object for molecule */
Vatom *atom, /**< Atom for which the surface should be constructed */
VaccSurf *ref, /**< Reference sphere which sets the resolution for the
* surface. @see VaccSurf_refSphere */
double probe_radius /**< Probe radius (in A) */
);
/** @brief Construct the accessibility object
* @ingroup Vacc
* @author Nathan Baker
* @returns Newly allocated Vacc object */
VEXTERNC Vacc* Vacc_ctor(
Valist *alist, /**< Molecule for accessibility queries */
Vclist *clist, /**< Pre-constructed cell list for looking up atoms
* near specific positions */
double surf_density /**< Minimum per-atom solvent accessible surface
* point density (in pts/A^2)*/
);
/** @brief FORTRAN stub to construct the accessibility object
* @ingroup Vacc
* @author Nathan Baker
* @returns 1 if successful, 0 otherwise */
VEXTERNC int Vacc_ctor2(
Vacc *thee, /**< Memory for Vacc objet */
Valist *alist, /**< Molecule for accessibility queries */
Vclist *clist, /**< Pre-constructed cell list for looking up atoms
* near specific positions */
double surf_density /**< Minimum per-atom solvent accessible surface
* point density (in pts/A^2)*/
);
/** @brief Destroy object
* @ingroup Vacc
* @author Nathan Baker
*/
VEXTERNC void Vacc_dtor(
Vacc **thee /**< Pointer to memory location of object */
);
/** @brief FORTRAN stub to destroy object
* @ingroup Vacc
* @author Nathan Baker
*/
VEXTERNC void Vacc_dtor2(
Vacc *thee /**< Pointer to object */
);
/** @brief Report van der Waals accessibility
*
* Determines if a point is within the union of the atomic spheres (with
* radii equal to their van der Waals radii).
*
* @ingroup Vacc
* @author Nathan Baker
* @returns Characteristic function value between 1.0 (accessible) and 0.0
* (inaccessible)
*/
VEXTERNC double Vacc_vdwAcc(
Vacc *thee, /**< Accessibility object */
double center[VAPBS_DIM] /**< Probe center coordinates */
);
/** @brief Report inflated van der Waals accessibility
*
* Determines if a point is within the union of the spheres centered at the
* atomic centers with radii equal to the sum of the atomic van der Waals
* radius and the probe radius.
*
* @ingroup Vacc
* @author Nathan Baker
* @returns Characteristic function value between 1.0 (accessible) and 0.0
* (inaccessible)
*/
VEXTERNC double Vacc_ivdwAcc(
Vacc *thee, /**< Accessibility object */
double center[VAPBS_DIM], /**< Probe center coordinates */
double radius /**< Probe radius (Å) */
);
/** @brief Report molecular accessibility
*
* Determine accessibility of a probe (of radius radius) at a given point,
* given a collection of atomic spheres. Uses molecular (Connolly) surface
* definition.
*
* @ingroup Vacc
* @author Nathan Baker
* @returns Characteristic function value between 1.0 (accessible) and 0.0
* (inaccessible)
* @bug This routine has a slight bug which can generate very small
* internal regions of high dielectric (thanks to John Mongan and
* Jess Swanson for finding this)
*/
VEXTERNC double Vacc_molAcc(
Vacc *thee, /**< Accessibility object */
double center[VAPBS_DIM], /**< Probe center coordinates */
double radius /**< Probe radius (in Å) */
);
/** @brief Report molecular accessibility quickly
*
* Given a point which is INSIDE the collection of inflated van der Waals
* spheres, but OUTSIDE the collection of non-inflated van der Waals spheres,
* determine accessibility of a probe (of radius radius) at a given point,
* given a collection of atomic spheres. Uses molecular (Connolly) surface
* definition.
*
* @note THIS ASSUMES YOU HAVE TESTED THAT THIS POINT IS DEFINITELY INSIDE
* THE INFLATED AND NON-INFLATED VAN DER WAALS SURFACES!
* @ingroup Vacc
* @author Nathan Baker
* @returns Characteristic function value between 1.0 (accessible) and 0.0
* (inaccessible)
* @bug This routine has a slight bug which can generate very small
* internal regions of high dielectric (thanks to John Mongan and
* Jess Swanson for finding this)
*/
VEXTERNC double Vacc_fastMolAcc(
Vacc *thee, /**< Accessibility object */
double center[VAPBS_DIM], /**< Probe center coordinates */
double radius /**< Probe radius (in Å) */
);
/** @brief Report spline-based accessibility
*
* Determine accessibility at a given point, given a collection of atomic
* spheres. Uses Benoit Roux (Im et al, Comp Phys Comm, 111, 59--75, 1998)
* definition suitable for force evalation; basically a cubic spline.
*
* @ingroup Vacc
* @author Nathan Baker
* @returns Characteristic function value between 1.0 (accessible) and 0.0
* (inaccessible)
*/
VEXTERNC double Vacc_splineAcc(
Vacc *thee, /**< Accessibility object */
double center[VAPBS_DIM], /**< Probe center coordinates */
double win, /**< Spline window (Å) */
double infrad /**< Inflation radius (Å) for ion access. */
);
/** @brief Report gradient of spline-based accessibility.
*
* @ingroup Vacc
* @author Nathan Baker
*/
VEXTERNC void Vacc_splineAccGrad(
Vacc *thee, /**< Accessibility object */
double center[VAPBS_DIM], /**< Probe center coordinates */
double win, /**< Spline window (Å) */
double infrad, /**< Inflation radius (Å) for ion access. */
double *grad /**< 3-vector set to gradient of accessibility */
);
/** @brief Report spline-based accessibility for a given atom
*
* Determine accessibility at a given point for a given atomic
* spheres. Uses Benoit Roux (Im et al, Comp Phys Comm, 111, 59--75, 1998)
* definition suitable for force evalation; basically a cubic spline.
*
* @ingroup Vacc
* @author Nathan Baker
* @returns Characteristic function value between 1.0 (accessible) and 0.0
* (inaccessible)
*/
VEXTERNC double Vacc_splineAccAtom(
Vacc *thee, /**< Accessibility object */
double center[VAPBS_DIM], /**< Probe center coordinates */
double win, /**< Spline window (Å) */
double infrad, /**< Inflation radius (Å) for ion access. */
Vatom *atom /**< Atom */
);
/** @brief Report gradient of spline-based accessibility with respect to a
* particular atom (see Vpmg_splineAccAtom)
*
* Determine accessibility at a given point, given a collection of atomic
* spheres. Uses Benoit Roux (Im et al, Comp Phys Comm, 111, 59--75, 1998)
* definition suitable for force evalation; basically a cubic spline.
*
* @ingroup Vacc
* @author Nathan Baker
*/
VEXTERNC void Vacc_splineAccGradAtomUnnorm(
Vacc *thee, /**< Accessibility object */
double center[VAPBS_DIM], /**< Probe center coordinates */
double win, /**< Spline window (Å) */
double infrad, /**< Inflation radius (Å) for ion access. */
Vatom *atom, /**< Atom */
double *force /**< VAPBS_DIM-vector set to gradient of accessibility */
);
/** @brief Report gradient of spline-based accessibility with respect to a
* particular atom normalized by the accessibility value due to that
* atom at that point (see Vpmg_splineAccAtom)
*
* Determine accessibility at a given point, given a collection of atomic
* spheres. Uses Benoit Roux (Im et al, Comp Phys Comm, 111, 59--75, 1998)
* definition suitable for force evalation; basically a cubic spline.
*
* @ingroup Vacc
* @author Nathan Baker
*/
VEXTERNC void Vacc_splineAccGradAtomNorm(
Vacc *thee, /**< Accessibility object */
double center[VAPBS_DIM], /**< Probe center coordinates */
double win, /**< Spline window (Å) */
double infrad, /**< Inflation radius (Å) for ion access. */
Vatom *atom, /**< Atom */
double *force /**< VAPBS_DIM-vector set to gradient of accessibility */
);
/** @brief Report gradient of spline-based accessibility with respect to a
* particular atom normalized by a 4th order accessibility value due
* to that atom at that point (see Vpmg_splineAccAtom)
*
* @ingroup Vacc
* @author Michael Schnieders
*/
VEXTERNC void Vacc_splineAccGradAtomNorm4(
Vacc *thee, /**< Accessibility object */
double center[VAPBS_DIM], /**< Probe center coordinates */
double win, /**< Spline window (Å) */
double infrad, /**< Inflation radius (Å) for ion access. */
Vatom *atom, /**< Atom */
double *force /**< VAPBS_DIM-vector set to gradient of accessibility */
);
/** @brief Report gradient of spline-based accessibility with respect to a
* particular atom normalized by a 3rd order accessibility value due
* to that atom at that point (see Vpmg_splineAccAtom)
*
* @ingroup Vacc
* @author Michael Schnieders
*/
VEXTERNC void Vacc_splineAccGradAtomNorm3(
Vacc *thee, /**< Accessibility object */
double center[VAPBS_DIM], /**< Probe center coordinates */
double win, /**< Spline window (Å) */
double infrad, /**< Inflation radius (Å) for ion access. */
Vatom *atom, /**< Atom */
double *force /**< VAPBS_DIM-vector set to gradient of accessibility */
);
/**
* @brief Build the solvent accessible surface (SAS) and calculate the
* solvent accessible surface area
* @ingroup Vacc
* @note Similar to UHBD FORTRAN routine by Brock Luty
* (returns UHBD's asas2)
* @author Nathan Baker (original FORTRAN routine by Brock Luty)
* @return Total solvent accessible area (A^2)
*/
VEXTERNC double Vacc_SASA(
Vacc *thee, /**< Accessibility object */
double radius /**< Probe molecule radius (Å) */
);
/**
* @brief Return the total solvent accessible surface area (SASA)
* @ingroup Vacc
* @note Alias for Vacc_SASA
* @author Nathan Baker
* @return Total solvent accessible area (A^2)
*/
VEXTERNC double Vacc_totalSASA(
Vacc *thee, /**< Accessibility object */
double radius /**< Probe molecule radius (Å) */
);
/**
* @brief Return the atomic solvent accessible surface area (SASA)
* @ingroup Vacc
* @note Alias for Vacc_SASA
* @author Nathan Baker
* @return Atomic solvent accessible area (A^2)
*/
VEXTERNC double Vacc_atomSASA(
Vacc *thee, /**< Accessibility object */
double radius, /**< Probe molecule radius (Å) */
Vatom *atom /**< Atom of interest */
);
/**
* @brief Get the set of points for this atom's solvent-accessible surface
* @ingroup Vacc
* @author Nathan Baker
* @return Pointer to VaccSurf object for this atom
*/
VEXTERNC VaccSurf* Vacc_atomSASPoints(
Vacc *thee, /**< Accessibility object */
double radius, /**< Probe molecule radius (Å) */
Vatom *atom /**< Atom of interest */
);
/**
* @brief Get the derivatve of solvent accessible volume
* @ingroup Vacc
* @author Jason Wagoner, Nathan Baker
*/
VEXTERNC void Vacc_atomdSAV(
Vacc *thee, /**< Acessibility object */
double radius, /**< Probe radius (Å) */
Vatom *atom, /**< Atom of interest */
double *dSA /**< Array holding answers of calc */
);
/**
* @brief Get the derivatve of solvent accessible area
* @ingroup Vacc
* @author Jason Wagoner, David Gohara, Nathan Baker
*/
VEXTERNC void Vacc_atomdSASA(
Vacc *thee, /**< Acessibility object */
double dpos, /**< Atom position offset */
double radius, /**< Probe radius (Å) */
Vatom *atom, /**< Atom of interest */
double *dSA /**< Array holding answers of calc */
);
/**
* @brief Testing purposes only
* @ingroup Vacc
* @author David Gohara, Nathan Baker
*/
VEXTERNC void Vacc_totalAtomdSASA(
Vacc *thee, /**< Acessibility object */
double dpos, /**< Atom position offset */
double radius, /**< Probe radius (Å) */
Vatom *atom, /**< Atom of interest */
double *dSA /**< Array holding answers of calc */
);
/**
* @brief Total solvent accessible volume
* @ingroup Vacc
* @author David Gohara, Nathan Baker
*/
VEXTERNC void Vacc_totalAtomdSAV(
Vacc *thee, /**< Acessibility object */
double dpos, /**< Atom position offset */
double radius, /**< Probe radius (Å) */
Vatom *atom, /**< Atom of interest */
double *dSA, /**< Array holding answers of calc */
Vclist *clist /**< clist for this calculation */
);
/**
* @brief Return the total solvent accessible volume (SAV)
* @ingroup Vacc
* @note Alias for Vacc_SAV
* @author David Gohara
* @return Total solvent accessible volume (A^3)
*/
VEXTERNC double Vacc_totalSAV(
Vacc *thee, /**< Accessibility object */
Vclist *clist, /**< Clist for acc object */
APOLparm *apolparm, /**< Apolar parameters -- could be VNULL if none required for this calculation.
* If VNULL, then default settings are used */
double radius /**< Probe molecule radius (Å) */
);
/**
* @brief Return the WCA integral energy
* @ingroup Vacc
* @author David Gohara
* @return Success flag
*/
VEXTERNC int Vacc_wcaEnergy(
Vacc *thee, /**< Accessibility object */
APOLparm *apolparm, /**< Apolar calculation parameters */
Valist *alist, /**< Alist for acc object */
Vclist *clist /**< Clist for acc object */
);
/**
* @brief Return the WCA integral force
* @ingroup Vacc
* @author David Gohara
* @return WCA energy (kJ/mol/A)
*/
VEXTERNC int Vacc_wcaForceAtom(Vacc *thee, /**< Accessibility object */
APOLparm *apolparm, /**< Apolar calculation parameters */
Vclist *clist, /**< Clist for acc object */
Vatom *atom, /**< Current atom */
double *force /**< Force for atom */
);
/** @brief Calculate the WCA energy for an atom
@ingroup Vacc
@author Dave Gohara and Nathan Baker
@return Success flag
*/
VEXTERNC int Vacc_wcaEnergyAtom(
Vacc *thee, /**< Accessibility object */
APOLparm *apolparm, /**< Apolar calculation parameters */
Valist *alist, /**< Atom list */
Vclist *clist, /**< Cell list associated with Vacc object */
int iatom, /**< Index for atom of interest */
double *value /**< Set to energy value */
);
#endif /* ifndef _VACC_H_ */
|