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_SYMMETRY 12
29 #define ATOMS_MAX_NUMBER 100000000 /* Sufficiently large value */
31 /* Conversion between kcal/mol and internal energy unit (am*ang^2/fs^2, am = atomic mass) */
32 #define KCAL2INTERNAL (4.184e-4)
33 #define INTERNAL2KCAL (1.0/KCAL2INTERNAL)
34 #define J2INTERNAL (1e-4)
35 #define INTERNAL2J (1.0/J2INTERNAL)
37 #define BOLTZMANN (8.31441e-3*J2INTERNAL)
38 #define PI 3.14159265358979
40 /* Anisotropic thermal parameter */
41 typedef struct Aniso {
42 Double bij[6]; /* b11, b22, b33, b12, b13, b23 (ORTEP type 0) */
43 char has_bsig; /* Has sigma values? */
44 Double bsig[6]; /* sigma values */
45 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. */
48 /* Symmetry operation */
49 /* If periodic box is defined, dx/dy/dz denote multiples of the axes of the periodic box.
50 Otherwise, dx/dy/dz denote offset to the x/y/z coordinates of the atoms. */
51 typedef struct Symop {
56 unsigned int alive: 1;
64 /* Atom connection record */
65 /* If nconnects <= ATOM_CONNECT_LIMIT, data[] field is used. Otherwise,
66 memory is allocated by malloc(). */
67 #define ATOM_CONNECT_LIMIT 6
68 typedef struct AtomConnect {
69 Int count; /* Number of connections */
72 Int data[ATOM_CONNECT_LIMIT];
76 typedef struct PiAnchor {
95 Vector r; /* position */
96 Vector v; /* velocity */
98 Vector sigma; /* For crystallographic data only; sigma for each crystallographic coordinates */
99 /* (Unlike r, these are not converted to the cartesian system) */
105 Int nframes; /* Multiple frames */
107 Symop symop; /* For symmetry-expanded atom */
108 Int symbase; /* The index of original atom for symmetry-expansion */
109 PiAnchor *anchor; /* Non-NULL if this atom is a pi-anchor */
110 Int labelid; /* The label ID; 0 for no label */
111 short wrap_dx, wrap_dy, wrap_dz; /* Calculated by md_wrap_coordinates; used only in wrapped output. */
112 Double fix_force; /* 0: no fix, >0: fix at fix_pos with harmonic potential, <0: fix at fix_pos without force */
114 Byte mm_exclude; /* If nonzero, then this atom is excluded from MM/MD calculations */
115 Byte periodic_exclude; /* If nonzero, then this atom is excluded from periodic calculations */
118 extern Int gSizeOfAtomRecord;
120 #define ATOM_AT_INDEX(p, i) ((Atom *)((char *)(p) + (i) * gSizeOfAtomRecord))
121 #define ATOM_NEXT(p) ((Atom *)((char *)(p) + gSizeOfAtomRecord))
122 #define ATOM_PREV(p) ((Atom *)((char *)(p) - gSizeOfAtomRecord))
123 #define SYMOP_ALIVE(s) ((s.dx || s.dy || s.dz || s.sym) != 0)
124 #define SYMOP_EQUAL(s1, s2) (s1.dx == s2.dx && s1.dy == s2.dy && s1.dz == s2.dz && s1.sym == s2.sym)
125 #define SYMMETRY_AT_INDEX(p, i) (*((i) == 0 ? &gIdentityTransform : &p[i]))
127 /* atom.connects is a union entry, including direct data for nconnects <= ATOM_CONNECT_LIMIT
128 and malloc()'ed entry for nconnects > ATOM_CONNECT_LIMIT. The following functions
129 automatically take care of the memory allocation/deallocation. */
130 Int *AtomConnectData(AtomConnect *ac);
131 void AtomConnectResize(AtomConnect *ac, Int nconnects);
132 void AtomConnectInsertEntry(AtomConnect *ac, Int idx, Int connect);
133 void AtomConnectDeleteEntry(AtomConnect *ac, Int idx);
135 #define ATOM_CONNECT_PTR(ac) ((ac)->count > ATOM_CONNECT_LIMIT ? (ac)->u.ptr : (ac)->u.data)
137 /* 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. */
138 extern Atom *AtomDuplicate(Atom *dst, const Atom *src);
140 /* Duplicate an atom, except for the frame entry */
141 extern Atom *AtomDuplicateNoFrame(Atom *dst, const Atom *src);
143 /* Clean the content of an atom record */
144 extern void AtomClean(Atom *ap);
146 /* MolEnumerable type code */
157 /* Enumerable class to access to atoms, bonds, etc. */
158 typedef struct MolEnumerable {
159 struct Molecule *mol;
164 typedef struct AtomRef {
165 struct Molecule *mol;
169 /* Crystallographic cell parameter (also used as periodic box in MD) */
170 typedef struct XtalCell {
171 Double cell[6]; /* a, b, c, alpha, beta, gamma (in degree) */
172 Double rcell[6]; /* Reciprocal cell */
173 Vector axes[3]; /* Cartesian unit vectors along the three axis */
174 Vector origin; /* Cartesian origin of the periodic box */
175 char flags[3]; /* 1 for periodic, 0 for non-periodic */
176 char has_sigma; /* Has sigma? */
177 Transform tr; /* Crystal coord -> cartesian */
178 Transform rtr; /* Cartesian -> crystal coord */
179 Double cellsigma[6]; /* For crystallographic data; sigma for the cell parameters */
183 /* Dummy atoms to represent metal-pi bonds */
184 typedef struct PiAtom {
189 Double *coeffs; /* The piatom position is given by sum(i, atoms[connect.data[i]] * coeffs[i]) */
190 Vector r; /* Current position (cache) */
194 /* 3-Dimensional distribution */
195 typedef struct Cube {
196 Int idn; /* Integer identifier (such as MO number) */
200 Double *dp; /* Value for point (ix, iy, iz) is in dp[(ix*ny+iy)*nz+iz] */
203 /* Gaussian orbital symmetry types */
215 /* Exponent/coefficient info for a single gaussian primitive */
216 typedef struct PrimInfo {
217 Double A; /* Exponent */
218 Double C; /* Contraction coefficient */
219 Double Csp; /* P(S=P) contraction coefficient */
222 /* Gaussian orbital shell information */
223 typedef struct ShellInfo {
224 signed char sym; /* Symmetry of the basis; S, P, ... */
225 signed char ncomp; /* Number of components (S: 1, P: 3, SP: 4, etc.) */
226 signed char nprim; /* Number of primitives for this shell */
227 Int p_idx; /* Index to the PrimInfo (exponent/coefficient) table */
228 Int cn_idx; /* Index to the normalized (cached) contraction coefficient table */
229 Int a_idx; /* Index to the atom which this primitive belongs to */
230 Int m_idx; /* Index to the MO matrix */
233 /* Basis set and MO information */
234 typedef struct BasisSet {
235 Int nshells; /* Number of gaussian orbital shells */
236 ShellInfo *shells; /* Gaussian orbital shells */
237 Int npriminfos; /* Size of primitive information table */
238 PrimInfo *priminfos; /* Primitive information table */
239 Int ncns; /* Number of normalized (cached) contraction coefficient values */
240 Double *cns; /* Normalized (cached) contraction coefficients; (up to 10 values for each primitive) */
241 Int natoms; /* Number of atoms; separately cached here because MO info should be invariant during editing */
242 Vector *pos; /* Positions of atoms; the unit is bohr, not angstrom */
243 Double *nuccharges; /* Nuclear charges (for ECP atoms) */
244 Int ne_alpha, ne_beta; /* Number of alpha/beta electrons */
245 Int rflag; /* 0: UHF, 1: RHF, 2:ROHF */
246 Int ncomps; /* Number of AO components; equal to sum of shells[i].ncomp */
247 Int nmos; /* Number of MOs; equal to ncomps if close shell, ncomps*2 if open shell */
248 Double *mo; /* MO matrix (mo[i][j] represents the j-th AO coefficient for the i-th MO) */
249 Double *moenergies; /* MO energies */
250 Double *scfdensities; /* SCF densities; lower triangle of a symmetric matrix (size nmos*(nmos+1)/2) */
251 Int ncubes; /* Number of calculated MOs */
252 Cube **cubes; /* Calculated MOs (an array of pointers to Cubes) */
255 /* Electrostatic potential */
256 typedef struct Elpot {
261 /* Molecule record */
262 typedef struct Molecule {
267 Int *bonds; /* The size of array is 2*nbonds */
269 Int *angles; /* The size of array is 3*nangles */
271 Int *dihedrals; /* The size of array is 4*ndihedrals */
273 Int *impropers; /* The size of array is 4*nimpropers */
274 Int nresidues; /* Number of residues; maximum residue number + 1 (because residue 0 is 'undefined residue') */
277 Int nsyms; /* Symmetry operations; syms are always described in crystallographic units (even when the unit cell is not defined) */
281 Int npiatoms; /* Number of "dummy" atoms to represent pi-metal bonds */
284 Int *pibonds; /* Array to represent bond/angle/dihedral including piatoms. */
285 /* [n1, n2, -1, -1]: bonds,
286 [n1, n2, n3, -1]: angle,
287 [n1, n2, n3, n4]: dihedral,
288 where n# is atom index if it is <ATOMS_MAX_NUMBER and
289 is piatom index + ATOMS_MAX_NUMBER otherwise.
290 The size of array is 4*npibonds. */
291 Int npiconnects; /* Connection table for pi-metal bonds */
292 Int *piconnects; /* The first (natoms + 1) entries are for lookup table, and
293 the connection data (indices of connected atoms) follow.
294 The connected atoms (only by pi-bonds) for atom i are listed in
295 piconnects[piconnects[i]]...piconnects[piconnects[i+1]] */
299 Int nframes; /* The number of frames (>= 1). This is a cached value, and should be
300 recalculated from the atoms if it is -1 */
301 Int cframe; /* The current frame number */
303 /* Byte useFlexibleCell; *//* Obsolete (since 0.6.5; unit cell is frame dependent in all cases) */
305 Vector *frame_cells; /* The cell vectors for frames; (nframe_cells*4) array of Vectors */
307 struct MainView *mview; /* Reference to the MainView object if present (no retain) */
308 Int modifyCount; /* Internal counter for modification. This value is not to be modified
309 manually; instead, call MoleculeIncrementModifyCount() whenever
310 modification is done, which also takes care necessary notification
311 to the other part of the application (system dependent) */
313 struct MDArena *arena; /* Reference to the MDArena record during MM/MD run (no retain) */
315 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) */
317 /* Information from the dcd files */
318 Int startStep; /* the timestep for frame 0 */
319 Int stepsPerFrame; /* the number of timesteps between neighboring frames */
320 Double psPerStep; /* picosecond per step */
322 /* Information for basis sets and MOs */
325 /* Electrostatic potential */
329 /* Parameters specific for this molecule */
330 struct Parameter *par;
332 /* Flag to request rebuilding MD internal information */
335 /* Flag to clear selection of the parameter table */
336 Byte parameterTableSelectionNeedsClear;
338 /* Flag to request copying coordinates to MD arena */
339 Byte needsMDCopyCoordinates;
341 /* Prohibit modification of the topology (to avoid interfering MD) */
342 Byte noModifyTopology;
344 /* Flag to request aborting a subthread */
345 Byte requestAbortThread;
347 /* Flag to signal that a subthread is terminated */
348 Byte threadTerminated;
350 /* Mutex object. If non-NULL, it should be locked before modifying molecule */
353 /* Ruby pointer (see ruby_bind.c) */
355 Byte exmolobjProtected;
359 int strlen_limit(const char *s, int limit);
361 Molecule *MoleculeNew(void);
362 int MoleculeLoadFile(Molecule *mp, const char *fname, const char *ftype, char **errbuf);
363 int MoleculeLoadPsfFile(Molecule *mp, const char *fname, char **errbuf);
364 int MoleculeLoadTepFile(Molecule *mp, const char *fname, char **errbuf);
365 int MoleculeLoadShelxFile(Molecule *mp, const char *fname, char **errbuf);
366 int MoleculeLoadGaussianFchkFile(Molecule *mp, const char *fname, char **errbuf);
367 int MoleculeLoadMbsfFile(Molecule *mp, const char *fname, char **errbuf);
368 Molecule *MoleculeNewWithName(const char *name);
369 Molecule *MoleculeInitWithAtoms(Molecule *mp, const Atom *atoms, int natoms);
370 Molecule *MoleculeInitWithMolecule(Molecule *mp2, Molecule *mp);
371 void MoleculeSetName(Molecule *par, const char *name);
372 const char *MoleculeGetName(Molecule *mp);
373 void MoleculeSetPath(Molecule *mol, const char *fname);
374 const char *MoleculeGetPath(Molecule *mol);
375 Molecule *MoleculeWithName(const char *name);
376 Molecule *MoleculeRetain(Molecule *mp);
377 void MoleculeRelease(Molecule *mp);
378 void MoleculeExchange(Molecule *mp1, Molecule *mp2);
380 int MoleculeAddGaussianOrbitalShell(Molecule *mol, Int sym, Int nprims, Int a_idx);
381 int MoleculeAddGaussianPrimitiveCoefficients(Molecule *mol, Double exponent, Double contraction, Double contraction_sp);
382 int MoleculeSetMOCoefficients(Molecule *mol, Int idx, Double energy, Int ncomps, Double *coeffs);
383 int MoleculeAllocateBasisSetRecord(Molecule *mol, Int rflag, Int ne_alpha, Int ne_beta);
385 void MoleculeIncrementModifyCount(Molecule *mp);
386 void MoleculeClearModifyCount(Molecule *mp);
388 MolEnumerable *MolEnumerableNew(Molecule *mol, int kind);
389 void MolEnumerableRelease(MolEnumerable *mseq);
390 AtomRef *AtomRefNew(Molecule *mol, int idx);
391 void AtomRefRelease(AtomRef *aref);
393 void MoleculeSetCell(Molecule *mp, Double a, Double b, Double c, Double alpha, Double beta, Double gamma, int convertCoordinates);
394 void MoleculeSetAniso(Molecule *mp, int n1, int type, Double x11, Double x22, Double x33, Double x12, Double x13, Double x23, const Double *sigmap);
395 void MoleculeSetAnisoBySymop(Molecule *mp, int idx);
396 int MoleculeSetPeriodicBox(Molecule *mp, const Vector *ax, const Vector *ay, const Vector *az, const Vector *ao, const char *periodic, int convertCoordinates);
398 int MoleculeReadCoordinatesFromFile(Molecule *mp, const char *fname, const char *ftype, char **errbuf);
399 int MoleculeReadCoordinatesFromPdbFile(Molecule *mp, const char *fname, char **errbuf);
400 int MoleculeReadCoordinatesFromDcdFile(Molecule *mp, const char *fname, char **errbuf);
402 int MoleculeReadExtendedInfo(Molecule *mp, const char *fname, char **errbuf);
403 int MoleculeWriteExtendedInfo(Molecule *mp, const char *fname, char **errbuf);
405 int MoleculeWriteToFile(Molecule *mp, const char *fname, const char *ftype, char **errbuf);
406 int MoleculeWriteToPsfFile(Molecule *mp, const char *fname, char **errbuf);
407 int MoleculeWriteToPdbFile(Molecule *mp, const char *fname, char **errbuf);
408 int MoleculeWriteToDcdFile(Molecule *mp, const char *fname, char **errbuf);
409 int MoleculeWriteToTepFile(Molecule *mp, const char *fname, char **errbuf);
410 void MoleculeDump(Molecule *mol);
412 int MoleculePrepareMDArena(Molecule *mol, int check_only, char **retmsg);
414 char *MoleculeSerialize(Molecule *mp, Int *outLength, Int *timep);
415 Molecule *MoleculeDeserialize(const char *data, Int length, Int *timep);
417 void MoleculeCleanUpResidueTable(Molecule *mp);
418 int MoleculeChangeNumberOfResidues(Molecule *mp, int nresidues);
419 int MoleculeChangeResidueNumberWithArray(Molecule *mp, IntGroup *group, Int *resSeqs);
420 int MoleculeChangeResidueNumber(Molecule *mp, IntGroup *group, int resSeq);
421 int MoleculeOffsetResidueNumbers(Molecule *mp, IntGroup *group, int offset, int nresidues);
422 int MoleculeChangeResidueNames(Molecule *mp, int argc, Int *resSeqs, char *names);
423 int MoleculeMaximumResidueNumber(Molecule *mp, IntGroup *group);
424 int MoleculeMinimumResidueNumber(Molecule *mp, IntGroup *group);
426 int MoleculeAreAtomsConnected(Molecule *mol, int idx1, int idx2);
430 int MoleculeCheckSanity(Molecule *mp);
432 #define MoleculeCheckSanity(mp)
435 int MoleculeCreateAnAtom(Molecule *mp, const Atom *ap, int pos);
436 int MoleculeMerge(Molecule *dst, Molecule *src, IntGroup *where, int resSeqOffset, Int *nactions, struct MolAction ***actions, Int forUndo);
437 int MoleculeUnmerge(Molecule *src, Molecule **dstp, IntGroup *where, int resSeqOffset, Int *nactions, struct MolAction ***actions, Int forUndo);
438 int MoleculeExtract(Molecule *src, Molecule **dstp, IntGroup *where, int dummyFlag);
439 int MoleculeAddBonds(Molecule *mp, Int nbonds, const Int *bonds, IntGroup *where, Int autoGenerate);
440 int MoleculeDeleteBonds(Molecule *mp, Int *bonds, IntGroup *where, Int **outRemoved, IntGroup **outRemovedPos);
441 int MoleculeAddAngles(Molecule *mp, const Int *angles, IntGroup *where);
442 int MoleculeDeleteAngles(Molecule *mp, Int *angles, IntGroup *where);
443 int MoleculeAddDihedrals(Molecule *mp, const Int *dihedrals, IntGroup *where);
444 int MoleculeDeleteDihedrals(Molecule *mp, Int *dihedrals, IntGroup *where);
445 int MoleculeAddImpropers(Molecule *mp, const Int *impropers, IntGroup *where);
446 int MoleculeDeleteImpropers(Molecule *mp, Int *impropers, IntGroup *where);
447 int MoleculeLookupBond(Molecule *mp, Int n1, Int n2);
448 int MoleculeLookupAngle(Molecule *mp, Int n1, Int n2, Int n3);
449 int MoleculeLookupDihedral(Molecule *mp, Int n1, Int n2, Int n3, Int n4);
450 int MoleculeLookupImproper(Molecule *mp, Int n1, Int n2, Int n3, Int n4);
453 Int MoleculeReplaceAllAngles(Molecule *mol, Int nangles, const Int *angles, Int **outAngles);
454 Int MoleculeReplaceAllDihedrals(Molecule *mol, Int ndihedrals, const Int *dihedrals, Int **outDihedrals);
455 Int MoleculeReplaceAllImpropers(Molecule *mol, Int nimpropers, const Int *impropers, Int **outImpropers);
457 Int MoleculeFindAllAngles(Molecule *mol, Int **outAngles);
458 Int MoleculeFindAllDihedrals(Molecule *mol, Int **outDihedrals);
459 Int MoleculeFindAllImpropers(Molecule *mol, Int **outImpropers);
462 Int MoleculeFindMissingAngles(Molecule *mol, Int **outAngles);
463 Int MoleculeFindMissingDihedrals(Molecule *mol, Int **outDihedrals);
464 Int MoleculeFindMissingImpropers(Molecule *mol, Int **outImpropers);
466 IntGroup *MoleculeSearchBondsIncludingAtoms(Molecule *mp, IntGroup *atomgroup);
467 IntGroup *MoleculeSearchAnglesIncludingAtoms(Molecule *mp, IntGroup *atomgroup);
468 IntGroup *MoleculeSearchDihedralsIncludingAtoms(Molecule *mp, IntGroup *atomgroup);
469 IntGroup *MoleculeSearchImpropersIncludingAtoms(Molecule *mp, IntGroup *atomgroup);
471 IntGroup *MoleculeSearchBondsAcrossAtomGroup(Molecule *mp, IntGroup *atomgroup);
473 IntGroup *MoleculeSearchAnglesIncludingBond(Molecule *mp, int n1, int n2);
474 IntGroup *MoleculeSearchDihedralsIncludingBond(Molecule *mp, int n1, int n2);
475 IntGroup *MoleculeSearchImpropersIncludingBond(Molecule *mp, int n1, int n2);
477 int MoleculeLookupAtomInResidue(Molecule *mp, int n1, int resno);
478 int MoleculeAnalyzeAtomName(const char *s, char *resName, int *resSeq, char *atomName);
479 int MoleculeAtomIndexFromString(Molecule *mp, const char *s);
481 int MoleculeFindCloseAtoms(Molecule *mp, Int index, Double limit, Int *outNbonds, Int **outBonds, Int triangle);
482 int MoleculeGuessBonds(Molecule *mp, Double limit, Int *outNbonds, Int **outBonds);
483 int MoleculeAreAtomsConnected(Molecule *mp, int n1, int n2);
484 int MoleculeRebuildTablesFromConnects(Molecule *mp);
486 void MoleculeGetAtomName(Molecule *mp, int index, char *buf, int bufsize);
488 void MoleculeSetSelection(Molecule *mp, IntGroup *select);
489 IntGroup *MoleculeGetSelection(Molecule *mp);
490 void MoleculeSelectAtom(Molecule *mp, int n1, int extending);
491 void MoleculeUnselectAtom(Molecule *mp, int n1);
492 void MoleculeToggleSelectionOfAtom(Molecule *mp, int n1);
493 int MoleculeIsAtomSelected(Molecule *mp, int n1);
494 int MoleculeIsBondSelected(Molecule *mp, int n1, int n2);
495 IntGroup *MoleculeModifySelectionByRemovingAtoms(Molecule *mp, IntGroup *selection, IntGroup *remove);
497 int MoleculeGetTransformForSymop(Molecule *mp, Symop symop, Transform *tf, int is_cartesian);
498 int MoleculeGetSymopForTransform(Molecule *mp, const Transform tf, Symop *symop, int is_cartesian);
500 int MoleculeTransformBySymop(Molecule *mp, const Vector *vpin, Vector *vpout, Symop symop);
501 int MoleculeAddExpandedAtoms(Molecule *mp, Symop symop, IntGroup *group, Int *indices);
502 int MoleculeAmendBySymmetry(Molecule *mp, IntGroup *group, IntGroup **groupout, Vector **vpout);
504 int MoleculeShowAllAtoms(Molecule *mp);
505 int MoleculeShowReverse(Molecule *mp);
506 int MoleculeHideAtoms(Molecule *mp, IntGroup *ig);
508 int MoleculeRenumberAtoms(Molecule *mp, const Int *new2old, Int *old2new_out, Int isize);
510 void MoleculeTransform(Molecule *mp, Transform tr, IntGroup *group);
511 /*void MoleculeMove(Molecule *mp, Transform tr, IntGroup *group);*/
512 void MoleculeTranslate(Molecule *mp, const Vector *vp, IntGroup *group);
513 void MoleculeRotate(Molecule *mp, const Vector *axis, Double angle, const Vector *center, IntGroup *group);
514 int MoleculeCenterOfMass(Molecule *mp, Vector *center, IntGroup *group);
515 int MoleculeBounds(Molecule *mp, Vector *min, Vector *max, IntGroup *group);
517 Int *MoleculeSearchEquivalentAtoms(Molecule *mol, IntGroup *ig);
519 void MoleculeAddExpansion(Molecule *mp, Vector dr, Int symop, IntGroup *group, Double limit);
520 void MoleculeClearExpansion(Molecule *mp, IntGroup *group);
521 void MoleculeRemoveExpansion(Molecule *mp, Vector dr, Int symop, IntGroup *group);
522 void MoleculeAutoExpansion(Molecule *mp, const float *boxstart, const float *boxend, IntGroup *group, Double limit);
524 void MoleculeXtalToCartesian(Molecule *mp, Vector *dst, const Vector *src);
525 void MoleculeCartesianToXtal(Molecule *mp, Vector *dst, const Vector *src);
526 Double MoleculeMeasureBond(Molecule *mp, const Vector *vp1, const Vector *vp2);
527 Double MoleculeMeasureAngle(Molecule *mp, const Vector *vp1, const Vector *vp2, const Vector *vp3);
528 Double MoleculeMeasureDihedral(Molecule *mp, const Vector *vp1, const Vector *vp2, const Vector *vp3, const Vector *vp4);
530 IntGroup *MoleculeFragmentExcludingAtomGroup(Molecule *mp, int n1, IntGroup *exatoms);
531 IntGroup *MoleculeFragmentExcludingAtoms(Molecule *mp, int n1, int argc, int *argv);
532 IntGroup *MoleculeFragmentWithAtomGroups(Molecule *mp, IntGroup *inatoms, IntGroup *exatoms);
533 int MoleculeIsFragmentDetachable(Molecule *mp, IntGroup *group, int *n1, int *n2);
534 int MoleculeIsFragmentRotatable(Molecule *mp, IntGroup *group, int *n1, int *n2, IntGroup **rotGroup);
536 int MoleculeGetNumberOfFrames(Molecule *mp);
537 int MoleculeInsertFrames(Molecule *mp, IntGroup *group, const Vector *inFrame, const Vector *inFrameCell);
538 int MoleculeRemoveFrames(Molecule *mp, IntGroup *group, Vector *outFrame, Vector *outFrameCell);
539 int MoleculeSelectFrame(Molecule *mp, int frame, int copyback);
540 int MoleculeFlushFrames(Molecule *mp);
543 void MoleculeCalculatePiAnchorPosition(Molecule *mol, int idx);
544 int MoleculeSetPiAnchorList(Molecule *mol, Int idx, Int nentries, Int *entries, Double *weights, Int *nUndoActions, struct MolAction ***undoActions);
548 int MoleculeCalculatePiAtomPosition(Molecule *mol, int idx);
549 int MoleculeValidatePiConnectionTable(Molecule *mol);
550 void MoleculeInvalidatePiConnectionTable(Molecule *mol);
553 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);
554 int MoleculeGetDefaultMOGrid(Molecule *mp, Int npoints, Vector *op, Vector *xp, Vector *yp, Vector *zp, Int *nx, Int *ny, Int *nz);
555 const Cube *MoleculeGetCubeAtIndex(Molecule *mp, Int index);
556 int MoleculeLookUpCubeWithMONumber(Molecule *mp, Int mono);
557 int MoleculeClearCubeAtIndex(Molecule *mp, Int index);
558 int MoleculeOutputCube(Molecule *mp, Int index, const char *fname, const char *comment);
560 /*#define kMoleculePasteboardType "Molecule"
561 #define kParameterPasteboardType "Parameter" */
562 extern char *gMoleculePasteboardType;
563 extern char *gParameterPasteboardType;
564 extern char *gLoadSaveErrorMessage;
566 STUB void MoleculeRetainExternalObj(Molecule *mol);
567 STUB void MoleculeReleaseExternalObj(Molecule *mol);
569 STUB int MoleculeCallback_writeToPasteboard(const char *type, const void *data, int length);
570 STUB int MoleculeCallback_readFromPasteboard(const char *type, void **dptr, int *length);
571 STUB int MoleculeCallback_isDataInPasteboard(const char *type);
573 STUB Molecule *MoleculeCallback_openNewMolecule(const char *fname);
574 STUB void MoleculeCallback_notifyModification(Molecule *mp, int now_flag);
575 STUB Molecule *MoleculeCallback_currentMolecule(void);
576 STUB Molecule *MoleculeCallback_moleculeAtIndex(int idx);
577 STUB Molecule *MoleculeCallback_moleculeAtOrderedIndex(int idx);
578 STUB void MoleculeCallback_displayName(Molecule *mol, char *buf, int bufsize);
579 STUB void MoleculeCallback_pathName(Molecule *mol, char *buf, int bufsize);
580 STUB int MoleculeCallback_setDisplayName(Molecule *mol, const char *name);
582 STUB void MoleculeCallback_lockMutex(void *mutex);
583 STUB void MoleculeCallback_unlockMutex(void *mutex);
584 STUB void MoleculeCallback_cannotModifyMoleculeDuringMDError(Molecule *mol);
586 /* This is also defined in Molby_extern.h, but it may be called from functions in Molecule.c */
587 STUB int MyAppCallback_checkInterrupt(void);
589 void MoleculeLock(Molecule *mol);
590 void MoleculeUnlock(Molecule *mol);
593 #define __MoleculeLock(mol) MoleculeLock(mol)
594 #define __MoleculeUnlock(mol) MoleculeUnlock(mol)
596 #define __MoleculeLock(mol)
597 #define __MoleculeUnlock(mol)
604 #endif /* __Molecule_h__ */