4 * Created by Toshi Nagata on 06/03/11.
5 * Copyright 2006-2008 Toshi Nagata. All rights reserved.
7 This program is free software; you can redistribute it and/or modify
8 it under the terms of the GNU General Public License as published by
9 the Free Software Foundation version 2 of the License.
11 This program is distributed in the hope that it will be useful,
12 but WITHOUT ANY WARRANTY; without even the implied warranty of
13 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14 GNU General Public License for more details.
17 #ifndef __Molecule_h__
18 #define __Molecule_h__
28 /* #define ATOMS_MAX_CONNECTS 12 */
29 #define ATOM_CONNECTS_LIMIT 6
30 #define ATOMS_MAX_SYMMETRY 12
31 #define ATOMS_MAX_NUMBER 100000000 /* Sufficiently large value */
33 /* Conversion between kcal/mol and internal energy unit (am*ang^2/fs^2, am = atomic mass) */
34 #define KCAL2INTERNAL (4.184e-4)
35 #define INTERNAL2KCAL (1.0/KCAL2INTERNAL)
36 #define J2INTERNAL (1e-4)
37 #define INTERNAL2J (1.0/J2INTERNAL)
39 #define BOLTZMANN (8.31441e-3*J2INTERNAL)
40 #define PI 3.14159265358979
42 /* Anisotropic thermal parameter */
43 typedef struct Aniso {
44 Double bij[6]; /* b11, b22, b33, b12, b13, b23 (ORTEP type 0) */
45 char has_bsig; /* Has sigma values? */
46 Double bsig[6]; /* sigma values */
47 Mat33 pmat; /* A 3x3 matrix whose three column vectors are the principal axes of the ellipsoid. Note: If the B matrix is not positive definite, the axis length corresponding to the negative eigenvalue is replaced with 0.001. */
50 /* Symmetry operation */
51 /* If periodic box is defined, dx/dy/dz denote multiples of the axes of the periodic box.
52 Otherwise, dx/dy/dz denote offset to the x/y/z coordinates of the atoms. */
53 typedef struct Symop {
58 unsigned int alive: 1;
78 Int nconnects; /* Number of connections (= bonds) */
81 Int data[ATOM_CONNECTS_LIMIT];
82 } connects; /* If nconnects > ATOM_CONNECTS_LIMIT, memory is malloc()'ed; otherwise, data[] is used. */
83 /* Int connects[ATOMS_MAX_CONNECTS]; */
84 Vector r; /* position */
85 Vector v; /* velocity */
87 Vector sigma; /* For crystallographic data only; sigma for each crystallographic coordinates */
88 /* (Unlike r, these are not converted to the cartesian system) */
94 Int nframes; /* Multiple frames */
96 Symop symop; /* For symmetry-expanded atom */
97 Int symbase; /* The index of original atom for symmetry-expansion */
98 Int labelid; /* The label ID; 0 for no label */
99 short wrap_dx, wrap_dy, wrap_dz; /* Calculated by md_wrap_coordinates; used only in wrapped output. */
100 Double fix_force; /* 0: no fix, >0: fix at fix_pos with harmonic potential, <0: fix at fix_pos without force */
102 Byte mm_exclude; /* If nonzero, then this atom is excluded from MM/MD calculations */
103 Byte periodic_exclude; /* If nonzero, then this atom is excluded from periodic calculations */
106 extern Int gSizeOfAtomRecord;
108 #define ATOM_AT_INDEX(p, i) ((Atom *)((char *)(p) + (i) * gSizeOfAtomRecord))
109 #define ATOM_NEXT(p) ((Atom *)((char *)(p) + gSizeOfAtomRecord))
110 #define ATOM_PREV(p) ((Atom *)((char *)(p) - gSizeOfAtomRecord))
111 #define SYMOP_ALIVE(s) ((s.dx || s.dy || s.dz || s.sym) != 0)
112 #define SYMOP_EQUAL(s1, s2) (s1.dx == s2.dx && s1.dy == s2.dy && s1.dz == s2.dz && s1.sym == s2.sym)
114 /* atom.connects is a union entry, including direct data for nconnects <= ATOM_CONNECTS_LIMIT
115 and malloc()'ed entry for nconnects > ATOM_CONNECTS_LIMIT. The following functions
116 automatically take care of the memory allocation/deallocation. */
117 Int *AtomConnects(Atom *ap);
118 void AtomResizeConnects(Atom *ap, Int nconnects);
119 Int AtomConnectEntryAtIndex(Atom *ap, Int idx);
120 void AtomSetConnectEntry(Atom *ap, Int idx, Int connect);
121 void AtomInsertConnectEntry(Atom *ap, Int idx, Int connect);
122 void AtomDeleteConnectEntry(Atom *ap, Int idx);
124 /* Duplicate an atom. If dst is non-NULL, *src is copied to *dst and dst is returned. If dst is NULL, a new atom is allocated by malloc() and that atom is returned. It is the called's responsibility to release the returned memory. */
125 extern Atom *AtomDuplicate(Atom *dst, const Atom *src);
127 /* Duplicate an atom, except for the frame entry */
128 extern Atom *AtomDuplicateNoFrame(Atom *dst, const Atom *src);
130 /* Clean the content of an atom record */
131 extern void AtomClean(Atom *ap);
133 /* MolEnumerable type code */
144 /* Enumerable class to access to atoms, bonds, etc. */
145 typedef struct MolEnumerable {
146 struct Molecule *mol;
151 typedef struct AtomRef {
152 struct Molecule *mol;
156 /* Crystallographic cell parameter (also used as periodic box in MD) */
157 typedef struct XtalCell {
158 Double cell[6]; /* a, b, c, alpha, beta, gamma (in degree) */
159 Double rcell[6]; /* Reciprocal cell */
160 Vector axes[3]; /* Cartesian unit vectors along the three axis */
161 Vector origin; /* Cartesian origin of the periodic box */
162 char flags[3]; /* 1 for periodic, 0 for non-periodic */
163 char has_sigma; /* Has sigma? */
164 Transform tr; /* Crystal coord -> cartesian */
165 Transform rtr; /* Cartesian -> crystal coord */
166 Double cellsigma[6]; /* For crystallographic data; sigma for the cell parameters */
169 /* Periodic box parameter */
171 typedef struct PeriodicBox {
172 Vector axes[3]; /* Unit vectors along the three axis */
173 Vector origin; /* Origin of the periodic box */
174 char flags[3]; /* 1 for periodic, 0 for non-periodic */
175 Transform tr; /* Internal coord -> cartesian */
176 Transform rtr; /* Cartesian -> internal coord */
181 typedef struct ExAtom {
182 Int index; /* Base atom index */
183 Vector dr; /* Translational offset */
184 Int symop; /* Symmetry operation */
185 Int labelid; /* Label ID; 0 for no label */
188 /* 3-Dimensional distribution */
189 typedef struct Cube {
190 Int idn; /* Integer identifier (such as MO number) */
194 Double *dp; /* Value for point (ix, iy, iz) is in dp[(ix*ny+iy)*nz+iz] */
197 /* Gaussian orbital symmetry types */
209 /* Exponent/coefficient info for a single gaussian primitive */
210 typedef struct PrimInfo {
211 Double A; /* Exponent */
212 Double C; /* Contraction coefficient */
213 Double Csp; /* P(S=P) contraction coefficient */
216 /* Gaussian orbital shell information */
217 typedef struct ShellInfo {
218 signed char sym; /* Symmetry of the basis; S, P, ... */
219 signed char ncomp; /* Number of components (S: 1, P: 3, SP: 4, etc.) */
220 signed char nprim; /* Number of primitives for this shell */
221 Int p_idx; /* Index to the PrimInfo (exponent/coefficient) table */
222 Int cn_idx; /* Index to the normalized (cached) contraction coefficient table */
223 Int a_idx; /* Index to the atom which this primitive belongs to */
224 Int m_idx; /* Index to the MO matrix */
227 /* Basis set and MO information */
228 typedef struct BasisSet {
229 Int nshells; /* Number of gaussian orbital shells */
230 ShellInfo *shells; /* Gaussian orbital shells */
231 Int npriminfos; /* Size of primitive information table */
232 PrimInfo *priminfos; /* Primitive information table */
233 Int ncns; /* Number of normalized (cached) contraction coefficient values */
234 Double *cns; /* Normalized (cached) contraction coefficients; (up to 10 values for each primitive) */
235 Int natoms; /* Number of atoms; separately cached here because MO info should be invariant during editing */
236 Vector *pos; /* Positions of atoms; the unit is bohr, not angstrom */
237 Double *nuccharges; /* Nuclear charges (for ECP atoms) */
238 Int ne_alpha, ne_beta; /* Number of alpha/beta electrons */
239 Int rflag; /* 0: UHF, 1: RHF, 2:ROHF */
240 Int ncomps; /* Number of AO components; equal to sum of shells[i].ncomp */
241 Int nmos; /* Number of MOs; equal to ncomps if close shell, ncomps*2 if open shell */
242 Double *mo; /* MO matrix (mo[i][j] represents the j-th AO coefficient for the i-th MO) */
243 Double *moenergies; /* MO energies */
244 Double *scfdensities; /* SCF densities; lower triangle of a symmetric matrix (size nmos*(nmos+1)/2) */
245 Int ncubes; /* Number of calculated MOs */
246 Cube **cubes; /* Calculated MOs (an array of pointers to Cubes) */
249 /* Electrostatic potential */
250 typedef struct Elpot {
255 /* Molecule record */
256 typedef struct Molecule {
261 Int *bonds; /* The size of array is 2*nbonds */
263 Int *angles; /* The size of array is 3*nangles */
265 Int *dihedrals; /* The size of array is 4*ndihedrals */
267 Int *impropers; /* The size of array is 4*nimpropers */
268 Int nresidues; /* Number of residues; maximum residue number + 1 (because residue 0 is 'undefined residue') */
271 /* char is_xtal_coord; *//* True if the coordinates are measured in crystallographic units */
272 Int nsyms; /* Symmetry operations; syms are always described in crystallographic units (even when is_xtal_coord is false) */
274 /* PeriodicBox *box; *//* Periodic box */
279 Int *exbonds; /* The size of array is 2*nbonds; Atom index >= 0 : base atoms, < 0 : expanded atoms at index -exbonds[n]-1 */
280 Int nframes; /* The number of frames (>= 1). This is a cached value, and should be
281 recalculated from the atoms if it is -1 */
282 Int cframe; /* The current frame number */
284 Byte useFlexibleCell;
286 Vector *frame_cells; /* The cell vectors for frames; (nframe_cells*4) array of Vectors */
288 struct MainView *mview; /* Reference to the MainView object if present (no retain) */
289 Int modifyCount; /* Internal counter for modification. This value is not to be modified
290 manually; instead, call MoleculeIncrementModifyCount() whenever
291 modification is done, which also takes care necessary notification
292 to the other part of the application (system dependent) */
294 struct MDArena *arena; /* Reference to the MDArena record during MM/MD run (no retain) */
296 const char *path; /* The full path of the molecule, when this molecule is last saved to/loaded from file. Only used in the command-line version. (In GUI version, the path is obtained by the Document mechanism) */
298 /* Information from the dcd files */
299 Int startStep; /* the timestep for frame 0 */
300 Int stepsPerFrame; /* the number of timesteps between neighboring frames */
301 Double psPerStep; /* picosecond per step */
303 /* Information for basis sets and MOs */
306 /* Electrostatic potential */
310 /* Parameters specific for this molecule */
311 struct Parameter *par;
313 /* Flag to request rebuilding MD internal information */
316 /* Flag to clear selection of the parameter table */
317 Byte parameterTableSelectionNeedsClear;
319 /* Flag to request copying coordinates to MD arena */
320 Byte needsMDCopyCoordinates;
322 /* Prohibit modification of the topology (to avoid interfering MD) */
323 Byte noModifyTopology;
325 /* Flag to request aborting a subthread */
326 Byte requestAbortThread;
328 /* Flag to signal that a subthread is terminated */
329 Byte threadTerminated;
331 /* Mutex object. If non-NULL, it should be locked before modifying molecule */
334 /* Ruby pointer (see ruby_bind.c) */
339 int strlen_limit(const char *s, int limit);
341 Molecule *MoleculeNew(void);
342 int MoleculeLoadFile(Molecule *mp, const char *fname, const char *ftype, char *errbuf, int errbufsize);
343 int MoleculeLoadPsfFile(Molecule *mp, const char *fname, char *errbuf, int errbufsize);
344 int MoleculeLoadTepFile(Molecule *mp, const char *fname, char *errbuf, int errbufsize);
345 int MoleculeLoadShelxFile(Molecule *mp, const char *fname, char *errbuf, int errbufsize);
346 int MoleculeLoadGaussianFchkFile(Molecule *mp, const char *fname, char *errbuf, int errbufsize);
347 int MoleculeLoadMbsfFile(Molecule *mp, const char *fname, char *errbuf, int errbufsize);
348 Molecule *MoleculeNewWithName(const char *name);
349 Molecule *MoleculeInitWithAtoms(Molecule *mp, const Atom *atoms, int natoms);
350 Molecule *MoleculeInitWithMolecule(Molecule *mp2, const Molecule *mp);
351 void MoleculeSetName(Molecule *par, const char *name);
352 const char *MoleculeGetName(Molecule *mp);
353 void MoleculeSetPath(Molecule *mol, const char *fname);
354 const char *MoleculeGetPath(Molecule *mol);
355 Molecule *MoleculeWithName(const char *name);
356 Molecule *MoleculeRetain(Molecule *mp);
357 void MoleculeRelease(Molecule *mp);
358 extern void MoleculeReleaseExternalHook(Molecule *mol);
359 void MoleculeExchange(Molecule *mp1, Molecule *mp2);
361 int MoleculeAddGaussianOrbitalShell(Molecule *mol, Int sym, Int nprims, Int a_idx);
362 int MoleculeAddGaussianPrimitiveCoefficients(Molecule *mol, Double exponent, Double contraction, Double contraction_sp);
363 int MoleculeSetMOCoefficients(Molecule *mol, Int idx, Double energy, Int ncomps, Double *coeffs);
364 int MoleculeAllocateBasisSetRecord(Molecule *mol, Int rflag, Int ne_alpha, Int ne_beta);
366 void MoleculeIncrementModifyCount(Molecule *mp);
367 void MoleculeClearModifyCount(Molecule *mp);
369 MolEnumerable *MolEnumerableNew(Molecule *mol, int kind);
370 void MolEnumerableRelease(MolEnumerable *mseq);
371 AtomRef *AtomRefNew(Molecule *mol, int idx);
372 void AtomRefRelease(AtomRef *aref);
374 void MoleculeSetCell(Molecule *mp, Double a, Double b, Double c, Double alpha, Double beta, Double gamma, int convertCoordinates);
375 void MoleculeSetAniso(Molecule *mp, int n1, int type, Double x11, Double x22, Double x33, Double x12, Double x13, Double x23, const Double *sigmap);
376 void MoleculeSetAnisoBySymop(Molecule *mp, int idx);
377 int MoleculeSetPeriodicBox(Molecule *mp, const Vector *ax, const Vector *ay, const Vector *az, const Vector *ao, const char *periodic);
379 int MoleculeReadCoordinatesFromFile(Molecule *mp, const char *fname, const char *ftype, char *errbuf, int errbufsize);
380 int MoleculeReadCoordinatesFromPdbFile(Molecule *mp, const char *fname, char *errbuf, int errbufsize);
381 int MoleculeReadCoordinatesFromDcdFile(Molecule *mp, const char *fname, char *errbuf, int errbufsize);
383 int MoleculeReadExtendedInfo(Molecule *mp, const char *fname, char *errbuf, int errbufsize);
384 int MoleculeWriteExtendedInfo(Molecule *mp, const char *fname, char *errbuf, int errbufsize);
386 int MoleculeWriteToFile(Molecule *mp, const char *fname, const char *ftype, char *errbuf, int errbufsize);
387 int MoleculeWriteToPsfFile(Molecule *mp, const char *fname, char *errbuf, int errbufsize);
388 int MoleculeWriteToPdbFile(Molecule *mp, const char *fname, char *errbuf, int errbufsize);
389 int MoleculeWriteToDcdFile(Molecule *mp, const char *fname, char *errbuf, int errbufsize);
390 int MoleculeWriteToTepFile(Molecule *mp, const char *fname, char *errbuf, int errbufsize);
391 void MoleculeDump(Molecule *mol);
393 int MoleculePrepareMDArena(Molecule *mol, int check_only, char **retmsg);
395 char *MoleculeSerialize(Molecule *mp, Int *outLength, Int *timep);
396 Molecule *MoleculeDeserialize(const char *data, Int length, Int *timep);
398 void MoleculeCleanUpResidueTable(Molecule *mp);
399 int MoleculeChangeNumberOfResidues(Molecule *mp, int nresidues);
400 int MoleculeChangeResidueNumberWithArray(Molecule *mp, IntGroup *group, Int *resSeqs);
401 int MoleculeChangeResidueNumber(Molecule *mp, IntGroup *group, int resSeq);
402 int MoleculeOffsetResidueNumbers(Molecule *mp, IntGroup *group, int offset, int nresidues);
403 int MoleculeChangeResidueNames(Molecule *mp, int argc, Int *resSeqs, char *names);
404 int MoleculeMaximumResidueNumber(Molecule *mp, IntGroup *group);
405 int MoleculeMinimumResidueNumber(Molecule *mp, IntGroup *group);
407 int MoleculeCreateAnAtom(Molecule *mp, const Atom *ap, int pos);
408 int MoleculeMerge(Molecule *dst, Molecule *src, IntGroup *where, int resSeqOffset);
409 int MoleculeUnmerge(Molecule *src, Molecule **dstp, IntGroup *where, int resSeqOffset);
410 int MoleculeExtract(Molecule *src, Molecule **dstp, IntGroup *where, int dummyFlag);
411 int MoleculeAddBonds(Molecule *mp, Int nbonds, const Int *bonds);
412 int MoleculeDeleteBonds(Molecule *mp, Int nbonds, const Int *bonds);
413 int MoleculeAddAngles(Molecule *mp, const Int *angles, IntGroup *where);
414 int MoleculeDeleteAngles(Molecule *mp, Int *angles, IntGroup *where);
415 int MoleculeAddDihedrals(Molecule *mp, const Int *dihedrals, IntGroup *where);
416 int MoleculeDeleteDihedrals(Molecule *mp, Int *dihedrals, IntGroup *where);
417 int MoleculeAddImpropers(Molecule *mp, const Int *impropers, IntGroup *where);
418 int MoleculeDeleteImpropers(Molecule *mp, Int *impropers, IntGroup *where);
419 int MoleculeLookupBond(Molecule *mp, Int n1, Int n2);
420 int MoleculeLookupAngle(Molecule *mp, Int n1, Int n2, Int n3);
421 int MoleculeLookupDihedral(Molecule *mp, Int n1, Int n2, Int n3, Int n4);
422 int MoleculeLookupImproper(Molecule *mp, Int n1, Int n2, Int n3, Int n4);
425 Int MoleculeReplaceAllAngles(Molecule *mol, Int nangles, const Int *angles, Int **outAngles);
426 Int MoleculeReplaceAllDihedrals(Molecule *mol, Int ndihedrals, const Int *dihedrals, Int **outDihedrals);
427 Int MoleculeReplaceAllImpropers(Molecule *mol, Int nimpropers, const Int *impropers, Int **outImpropers);
429 Int MoleculeFindAllAngles(Molecule *mol, Int **outAngles);
430 Int MoleculeFindAllDihedrals(Molecule *mol, Int **outDihedrals);
431 Int MoleculeFindAllImpropers(Molecule *mol, Int **outImpropers);
434 Int MoleculeFindMissingAngles(Molecule *mol, Int **outAngles);
435 Int MoleculeFindMissingDihedrals(Molecule *mol, Int **outDihedrals);
436 Int MoleculeFindMissingImpropers(Molecule *mol, Int **outImpropers);
438 IntGroup *MoleculeSearchBondsIncludingAtoms(Molecule *mp, IntGroup *atomgroup);
439 IntGroup *MoleculeSearchAnglesIncludingAtoms(Molecule *mp, IntGroup *atomgroup);
440 IntGroup *MoleculeSearchDihedralsIncludingAtoms(Molecule *mp, IntGroup *atomgroup);
441 IntGroup *MoleculeSearchImpropersIncludingAtoms(Molecule *mp, IntGroup *atomgroup);
443 IntGroup *MoleculeSearchBondsAcrossAtomGroup(Molecule *mp, IntGroup *atomgroup);
445 IntGroup *MoleculeSearchAnglesIncludingBond(Molecule *mp, int n1, int n2);
446 IntGroup *MoleculeSearchDihedralsIncludingBond(Molecule *mp, int n1, int n2);
447 IntGroup *MoleculeSearchImpropersIncludingBond(Molecule *mp, int n1, int n2);
449 int MoleculeLookupAtomInResidue(Molecule *mp, int n1, int resno);
450 int MoleculeAnalyzeAtomName(const char *s, char *resName, int *resSeq, char *atomName);
451 int MoleculeAtomIndexFromString(Molecule *mp, const char *s);
453 int MoleculeFindCloseAtoms(Molecule *mp, Int index, Double limit, Int *outNbonds, Int **outBonds, Int triangle);
454 int MoleculeGuessBonds(Molecule *mp, Double limit, Int *outNbonds, Int **outBonds);
455 int MoleculeAreAtomsConnected(Molecule *mp, int n1, int n2);
456 int MoleculeRebuildTablesFromConnects(Molecule *mp);
458 void MoleculeGetAtomName(Molecule *mp, int index, char *buf, int bufsize);
460 void MoleculeSetSelection(Molecule *mp, IntGroup *select);
461 IntGroup *MoleculeGetSelection(Molecule *mp);
462 void MoleculeSelectAtom(Molecule *mp, int n1, int extending);
463 void MoleculeUnselectAtom(Molecule *mp, int n1);
464 void MoleculeToggleSelectionOfAtom(Molecule *mp, int n1);
465 int MoleculeIsAtomSelected(Molecule *mp, int n1);
466 int MoleculeIsBondSelected(Molecule *mp, int n1, int n2);
467 IntGroup *MoleculeModifySelectionByRemovingAtoms(Molecule *mp, IntGroup *selection, IntGroup *remove);
469 int MoleculeGetTransformForSymop(Molecule *mp, Symop symop, Transform *tf, int is_cartesian);
470 int MoleculeGetSymopForTransform(Molecule *mp, const Transform tf, Symop *symop, int is_cartesian);
472 int MoleculeTransformBySymop(Molecule *mp, const Vector *vpin, Vector *vpout, Symop symop);
473 int MoleculeAddExpandedAtoms(Molecule *mp, Symop symop, IntGroup *group, Int *indices);
474 int MoleculeAmendBySymmetry(Molecule *mp, IntGroup *group, IntGroup **groupout, Vector **vpout);
476 int MoleculeShowAllAtoms(Molecule *mp);
477 int MoleculeShowReverse(Molecule *mp);
478 int MoleculeHideAtoms(Molecule *mp, IntGroup *ig);
480 int MoleculeRenumberAtoms(Molecule *mp, const Int *new2old, Int *old2new_out, Int isize);
482 void MoleculeTransform(Molecule *mp, Transform tr, IntGroup *group);
483 /*void MoleculeMove(Molecule *mp, Transform tr, IntGroup *group);*/
484 void MoleculeTranslate(Molecule *mp, const Vector *vp, IntGroup *group);
485 void MoleculeRotate(Molecule *mp, const Vector *axis, Double angle, const Vector *center, IntGroup *group);
486 int MoleculeCenterOfMass(Molecule *mp, Vector *center, IntGroup *group);
487 int MoleculeBounds(Molecule *mp, Vector *min, Vector *max, IntGroup *group);
489 Int *MoleculeSearchEquivalentAtoms(Molecule *mol, IntGroup *ig);
491 void MoleculeAddExpansion(Molecule *mp, Vector dr, Int symop, IntGroup *group, Double limit);
492 void MoleculeClearExpansion(Molecule *mp, IntGroup *group);
493 void MoleculeRemoveExpansion(Molecule *mp, Vector dr, Int symop, IntGroup *group);
494 void MoleculeAutoExpansion(Molecule *mp, const float *boxstart, const float *boxend, IntGroup *group, Double limit);
496 void MoleculeXtalToCartesian(Molecule *mp, Vector *dst, const Vector *src);
497 void MoleculeCartesianToXtal(Molecule *mp, Vector *dst, const Vector *src);
498 Double MoleculeMeasureBond(Molecule *mp, const Vector *vp1, const Vector *vp2);
499 Double MoleculeMeasureAngle(Molecule *mp, const Vector *vp1, const Vector *vp2, const Vector *vp3);
500 Double MoleculeMeasureDihedral(Molecule *mp, const Vector *vp1, const Vector *vp2, const Vector *vp3, const Vector *vp4);
502 IntGroup *MoleculeFragmentExcludingAtomGroup(Molecule *mp, int n1, IntGroup *exatoms);
503 IntGroup *MoleculeFragmentExcludingAtoms(Molecule *mp, int n1, int argc, int *argv);
504 IntGroup *MoleculeFragmentWithAtomGroups(Molecule *mp, IntGroup *inatoms, IntGroup *exatoms);
505 int MoleculeIsFragmentDetachable(Molecule *mp, IntGroup *group, int *n1, int *n2);
506 int MoleculeIsFragmentRotatable(Molecule *mp, IntGroup *group, int *n1, int *n2, IntGroup **rotGroup);
508 int MoleculeGetNumberOfFrames(Molecule *mp);
509 int MoleculeInsertFrames(Molecule *mp, IntGroup *group, const Vector *inFrame, const Vector *inFrameCell);
510 int MoleculeRemoveFrames(Molecule *mp, IntGroup *group, Vector *outFrame, Vector *outFrameCell);
511 int MoleculeSelectFrame(Molecule *mp, int frame, int copyback);
512 int MoleculeFlushFrames(Molecule *mp);
514 int MoleculeCalcMO(Molecule *mp, Int mono, const Vector *op, const Vector *dxp, const Vector *dyp, const Vector *dzp, Int nx, Int ny, Int nz, int (*callback)(double progress, void *ref), void *ref);
515 int MoleculeGetDefaultMOGrid(Molecule *mp, Int npoints, Vector *op, Vector *xp, Vector *yp, Vector *zp, Int *nx, Int *ny, Int *nz);
516 const Cube *MoleculeGetCubeAtIndex(Molecule *mp, Int index);
517 int MoleculeLookUpCubeWithMONumber(Molecule *mp, Int mono);
518 int MoleculeClearCubeAtIndex(Molecule *mp, Int index);
519 int MoleculeOutputCube(Molecule *mp, Int index, const char *fname, const char *comment);
521 #define kMoleculePasteboardType "Molecule"
522 #define kParameterPasteboardType "Parameter"
524 STUB int MoleculeCallback_writeToPasteboard(const char *type, const void *data, int length);
525 STUB int MoleculeCallback_readFromPasteboard(const char *type, void **dptr, int *length);
526 STUB int MoleculeCallback_isDataInPasteboard(const char *type);
528 STUB Molecule *MoleculeCallback_openNewMolecule(const char *fname);
529 STUB void MoleculeCallback_notifyModification(Molecule *mp, int now_flag);
530 STUB Molecule *MoleculeCallback_currentMolecule(void);
531 STUB Molecule *MoleculeCallback_moleculeAtIndex(int idx);
532 STUB Molecule *MoleculeCallback_moleculeAtOrderedIndex(int idx);
533 STUB void MoleculeCallback_displayName(Molecule *mol, char *buf, int bufsize);
534 STUB void MoleculeCallback_pathName(Molecule *mol, char *buf, int bufsize);
535 STUB int MoleculeCallback_setDisplayName(Molecule *mol, const char *name);
537 STUB void MoleculeCallback_lockMutex(void *mutex);
538 STUB void MoleculeCallback_unlockMutex(void *mutex);
539 STUB void MoleculeCallback_cannotModifyMoleculeDuringMDError(Molecule *mol);
541 /* This is also defined in Molby_extern.h, but it may be called from functions in Molecule.c */
542 STUB int MyAppCallback_checkInterrupt(void);
544 void MoleculeLock(Molecule *mol);
545 void MoleculeUnlock(Molecule *mol);
548 #define __MoleculeLock(mol) MoleculeLock(mol)
549 #define __MoleculeUnlock(mol) MoleculeUnlock(mol)
551 #define __MoleculeLock(mol)
552 #define __MoleculeUnlock(mol)
559 #endif /* __Molecule_h__ */