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__
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
41 #define PI2R 0.564189583547756 /* 1.0/sqrt(PI) */
43 /* Anisotropic thermal parameter */
44 typedef struct Aniso {
45 Double bij[6]; /* b11, b22, b33, b12, b13, b23 (ORTEP type 0) */
46 char has_bsig; /* Has sigma values? */
47 Double bsig[6]; /* sigma values */
48 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. */
51 /* Symmetry operation */
52 /* If periodic box is defined, dx/dy/dz denote multiples of the axes of the periodic box.
53 Otherwise, dx/dy/dz denote offset to the x/y/z coordinates of the atoms. */
54 typedef struct Symop {
59 unsigned int alive: 1;
67 /* Atom connection record */
68 /* If nconnects <= ATOM_CONNECT_LIMIT, data[] field is used. Otherwise,
69 memory is allocated by malloc(). */
70 #define ATOM_CONNECT_LIMIT 6
71 typedef struct AtomConnect {
72 Int count; /* Number of connections */
75 Int data[ATOM_CONNECT_LIMIT];
79 typedef struct PiAnchor {
98 Vector r; /* position */
99 Vector v; /* velocity */
100 Vector f; /* force */
101 Vector sigma; /* For crystallographic data only; sigma for each crystallographic coordinates */
102 /* (Unlike r, these are not converted to the cartesian system) */
108 Int nframes; /* Multiple frames */
110 Symop symop; /* For symmetry-expanded atom */
111 Int symbase; /* The index of original atom for symmetry-expansion */
112 PiAnchor *anchor; /* Non-NULL if this atom is a pi-anchor */
113 Int labelid; /* The label ID; 0 for no label */
114 short wrap_dx, wrap_dy, wrap_dz; /* Calculated by md_wrap_coordinates; used only in wrapped output. */
115 Double fix_force; /* 0: no fix, >0: fix at fix_pos with harmonic potential, <0: fix at fix_pos without force */
117 Byte mm_exclude; /* If nonzero, then this atom is excluded from MM/MD calculations */
118 Byte periodic_exclude; /* If nonzero, then this atom is excluded from periodic calculations */
119 char uff_type[6]; /* UFF type string */
122 extern Int gSizeOfAtomRecord;
124 #define ATOM_AT_INDEX(p, i) ((Atom *)((char *)(p) + (i) * gSizeOfAtomRecord))
125 #define ATOM_NEXT(p) ((Atom *)((char *)(p) + gSizeOfAtomRecord))
126 #define ATOM_PREV(p) ((Atom *)((char *)(p) - gSizeOfAtomRecord))
127 #define SYMOP_ALIVE(s) ((s.dx || s.dy || s.dz || s.sym) != 0)
128 #define SYMOP_EQUAL(s1, s2) (s1.dx == s2.dx && s1.dy == s2.dy && s1.dz == s2.dz && s1.sym == s2.sym)
129 #define SYMMETRY_AT_INDEX(p, i) (*((i) == 0 ? &gIdentityTransform : &p[i]))
131 /* atom.connects is a union entry, including direct data for nconnects <= ATOM_CONNECT_LIMIT
132 and malloc()'ed entry for nconnects > ATOM_CONNECT_LIMIT. The following functions
133 automatically take care of the memory allocation/deallocation. */
134 Int *AtomConnectData(AtomConnect *ac);
135 void AtomConnectResize(AtomConnect *ac, Int nconnects);
136 void AtomConnectInsertEntry(AtomConnect *ac, Int idx, Int connect);
137 void AtomConnectDeleteEntry(AtomConnect *ac, Int idx);
139 #define ATOM_CONNECT_PTR(ac) ((ac)->count > ATOM_CONNECT_LIMIT ? (ac)->u.ptr : (ac)->u.data)
141 /* 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. */
142 extern Atom *AtomDuplicate(Atom *dst, const Atom *src);
144 /* Duplicate an atom, except for the frame entry */
145 extern Atom *AtomDuplicateNoFrame(Atom *dst, const Atom *src);
147 /* Clean the content of an atom record */
148 extern void AtomClean(Atom *ap);
150 /* MolEnumerable type code */
161 /* Enumerable class to access to atoms, bonds, etc. */
162 typedef struct MolEnumerable {
163 struct Molecule *mol;
168 typedef struct AtomRef {
169 struct Molecule *mol;
173 /* Crystallographic cell parameter (also used as periodic box in MD) */
174 typedef struct XtalCell {
175 Double cell[6]; /* a, b, c, alpha, beta, gamma (in degree) */
176 Double rcell[6]; /* Reciprocal cell */
177 Vector axes[3]; /* Cartesian unit vectors along the three axis */
178 Vector origin; /* Cartesian origin of the periodic box */
179 char flags[3]; /* 1 for periodic, 0 for non-periodic */
180 char has_sigma; /* Has sigma? */
181 Transform tr; /* Crystal coord -> cartesian */
182 Transform rtr; /* Cartesian -> crystal coord */
183 Double cellsigma[6]; /* For crystallographic data; sigma for the cell parameters */
186 /* 3-Dimensional distribution */
187 typedef struct Cube {
188 Int idn; /* Integer identifier (such as MO number) */
192 Double *dp; /* Value for point (ix, iy, iz) is in dp[(ix*ny+iy)*nz+iz] */
195 /* 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_bs; /* Number of atoms; separately cached here because MO info should be invariant during editing */
236 Double *nuccharges; /* Nuclear charges (for ECP atoms) */
237 Int ne_alpha, ne_beta; /* Number of alpha/beta electrons */
238 Int rflag; /* 0: UHF, 1: RHF, 2:ROHF */
239 Int ncomps; /* Number of AO components; equal to sum of shells[i].ncomp */
240 Int nmos; /* Number of MOs; equal to ncomps if close shell, ncomps*2 if open shell */
241 Double *mo; /* MO matrix (mo[i][j] represents the j-th AO coefficient for the i-th MO) */
242 /* Memory are allocated for (2*nmos+1) entries; the last entry is for displaying arbitrary vector */
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 /* Marching Cube (for drawing isosurface) */
250 typedef struct MCubePoint {
251 Int key; /* key = ((ix*ny+iy)*nz+iz)*3+ii, ii=0/1/2 for x/y/z direction, respectively */
252 float d; /* offset toward the direction; 0 <= d < 1 */
253 float pos[3]; /* cartesian coordinate of the point */
254 float grad[3]; /* gradient vector */
257 typedef struct MCube {
258 char hidden; /* If non-zero, then this MCube is not drawn */
259 Int idn; /* MO number */
260 Vector origin; /* Cube origin */
261 Double dx, dy, dz; /* Cube steps */
262 Int nx, ny, nz; /* Cube dimension (must be multiples of 8) */
263 Double thres; /* Threshold value */
264 Double *dp; /* Value for point (ix, iy, iz) is in dp[(ix*ny+iy)*nz+iz] */
266 Double *radii; /* Estimated radius (with margin) for each atom */
267 Double expand; /* Expand the estimated radius by this value (default: 1.0) */
269 /* Flags for cube (ix, iy, iz)-(ix+1, iy+1, iz+1). It is an 8-bit */
270 /* integer representing whether the values at the 8 corners are */
271 /* larger than the threshold value or not. As special cases, */
272 /* the values 0 and 255 (all corners are below or above the threshold) */
273 /* are represented as 255, and the value 0 is used to indicate "yet undefined". */
275 /* Cube points and triangles: for positive and negative surfaces */
277 MCubePoint *cubepoints;
279 Int *triangles; /* Triangles; indices to cubepoints[] */
280 float rgba[4]; /* Surface color */
284 /* Electrostatic potential */
285 typedef struct Elpot {
290 /* Properties (total energy etc.; specific for each frame) */
291 typedef struct MolProp {
296 /* Molecule record */
297 typedef struct Molecule {
302 Int *bonds; /* The size of array is 2*nbonds */
304 Int *angles; /* The size of array is 3*nangles */
306 Int *dihedrals; /* The size of array is 4*ndihedrals */
308 Int *impropers; /* The size of array is 4*nimpropers */
309 Int nresidues; /* Number of residues; maximum residue number + 1 (because residue 0 is 'undefined residue') */
312 Int nsyms; /* Symmetry operations; syms are always described in crystallographic units (even when the unit cell is not defined) */
316 Int nframes; /* The number of frames (>= 1). This is a cached value, and should be
317 recalculated from the atoms if it is -1 */
318 Int cframe; /* The current frame number */
321 Vector *frame_cells; /* The cell vectors for frames; (nframe_cells*4) array of Vectors */
323 struct MainView *mview; /* Reference to the MainView object if present (no retain) */
324 Int modifyCount; /* Internal counter for modification. This value is not to be modified
325 manually; instead, call MoleculeIncrementModifyCount() whenever
326 modification is done, which also takes care necessary notification
327 to the other part of the application (system dependent) */
329 struct MDArena *arena; /* Reference to the MDArena record during MM/MD run (no retain) */
331 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) */
333 /* Information from the dcd files */
334 Int startStep; /* the timestep for frame 0 */
335 Int stepsPerFrame; /* the number of timesteps between neighboring frames */
336 Double psPerStep; /* picosecond per step */
338 /* Information for basis sets and MOs */
344 /* Electrostatic potential */
352 /* Parameters specific for this molecule */
353 struct Parameter *par;
355 /* Bond order (not to be used in MM/MD, but may be necessary to hold this info) */
359 /* Flag to request rebuilding MD internal information */
362 /* Flag to clear selection of the parameter table */
363 Byte parameterTableSelectionNeedsClear;
365 /* Flag to request copying coordinates to MD arena */
366 Byte needsMDCopyCoordinates;
368 /* Prohibit modification of the topology (to avoid interfering MD) */
369 Byte noModifyTopology;
371 /* Flag to request aborting a subthread */
372 Byte requestAbortThread;
374 /* Flag to signal that a subthread is terminated */
375 Byte threadTerminated;
377 /* Mutex object. If non-NULL, it should be locked before modifying molecule */
380 /* Flag to prohibit modification from user interface */
381 Byte dontModifyFromGUI;
383 /* Ruby pointer (see ruby_bind.c) */
385 Byte exmolobjProtected;
389 int strlen_limit(const char *s, int limit);
391 void BasisSetRelease(BasisSet *bset);
393 Molecule *MoleculeNew(void);
394 int MoleculeLoadFile(Molecule *mp, const char *fname, const char *ftype, char **errbuf);
395 int MoleculeLoadPsfFile(Molecule *mp, const char *fname, char **errbuf);
396 int MoleculeLoadTepFile(Molecule *mp, const char *fname, char **errbuf);
397 int MoleculeLoadShelxFile(Molecule *mp, const char *fname, char **errbuf);
398 int MoleculeLoadGaussianFchkFile(Molecule *mp, const char *fname, char **errbuf);
399 int MoleculeLoadMbsfFile(Molecule *mp, const char *fname, char **errbuf);
400 Molecule *MoleculeNewWithName(const char *name);
401 Molecule *MoleculeInitWithAtoms(Molecule *mp, const Atom *atoms, int natoms);
402 Molecule *MoleculeInitWithMolecule(Molecule *mp2, Molecule *mp);
403 void MoleculeSetName(Molecule *par, const char *name);
404 const char *MoleculeGetName(Molecule *mp);
405 void MoleculeSetPath(Molecule *mol, const char *fname);
406 const char *MoleculeGetPath(Molecule *mol);
407 Molecule *MoleculeWithName(const char *name);
408 Molecule *MoleculeRetain(Molecule *mp);
409 void MoleculeRelease(Molecule *mp);
410 void MoleculeExchange(Molecule *mp1, Molecule *mp2);
412 int MoleculeAddGaussianOrbitalShell(Molecule *mol, Int a_idx, Int sym, Int nprims);
413 int MoleculeAddGaussianPrimitiveCoefficients(Molecule *mol, Double exponent, Double contraction, Double contraction_sp);
414 int MoleculeGetGaussianComponentInfo(Molecule *mol, Int comp_idx, Int *outAtomIdx, char *outLabel, Int *outShellIdx);
415 int MoleculeSetMOCoefficients(Molecule *mol, Int idx, Double energy, Int ncomps, Double *coeffs);
416 int MoleculeGetMOCoefficients(Molecule *mol, Int idx, Double *energy, Int *ncoeffs, Double **coeffs);
417 int MoleculeSetMOInfo(Molecule *mol, Int rflag, Int ne_alpha, Int ne_beta);
419 void MoleculeIncrementModifyCount(Molecule *mp);
420 void MoleculeClearModifyCount(Molecule *mp);
422 MolEnumerable *MolEnumerableNew(Molecule *mol, int kind);
423 void MolEnumerableRelease(MolEnumerable *mseq);
424 AtomRef *AtomRefNew(Molecule *mol, int idx);
425 void AtomRefRelease(AtomRef *aref);
427 void MoleculeSetCell(Molecule *mp, Double a, Double b, Double c, Double alpha, Double beta, Double gamma, int convertCoordinates);
428 void MoleculeSetAniso(Molecule *mp, int n1, int type, Double x11, Double x22, Double x33, Double x12, Double x13, Double x23, const Double *sigmap);
429 void MoleculeSetAnisoBySymop(Molecule *mp, int idx);
430 int MoleculeSetPeriodicBox(Molecule *mp, const Vector *ax, const Vector *ay, const Vector *az, const Vector *ao, const char *periodic, int convertCoordinates);
431 int MoleculeCalculateCellFromAxes(XtalCell *cp, int calc_abc);
433 int MoleculeReadCoordinatesFromFile(Molecule *mp, const char *fname, const char *ftype, char **errbuf);
434 int MoleculeReadCoordinatesFromPdbFile(Molecule *mp, const char *fname, char **errbuf);
435 int MoleculeReadCoordinatesFromDcdFile(Molecule *mp, const char *fname, char **errbuf);
437 int MoleculeLoadGamessDatFile(Molecule *mol, const char *fname, char **errbuf);
439 int MoleculeReadExtendedInfo(Molecule *mp, const char *fname, char **errbuf);
440 int MoleculeWriteExtendedInfo(Molecule *mp, const char *fname, char **errbuf);
442 int MoleculeWriteToFile(Molecule *mp, const char *fname, const char *ftype, char **errbuf);
443 int MoleculeWriteToPsfFile(Molecule *mp, const char *fname, char **errbuf);
444 int MoleculeWriteToPdbFile(Molecule *mp, const char *fname, char **errbuf);
445 int MoleculeWriteToDcdFile(Molecule *mp, const char *fname, char **errbuf);
446 int MoleculeWriteToTepFile(Molecule *mp, const char *fname, char **errbuf);
447 int MoleculeWriteToMbsfFile(Molecule *mp, const char *fname, char **errbuf);
448 void MoleculeDump(Molecule *mol);
450 int MoleculePrepareMDArena(Molecule *mol, int check_only, char **retmsg);
452 char *MoleculeSerialize(Molecule *mp, Int *outLength, Int *timep);
453 Molecule *MoleculeDeserialize(const char *data, Int length, Int *timep);
455 void MoleculeCleanUpResidueTable(Molecule *mp);
456 int MoleculeChangeNumberOfResidues(Molecule *mp, int nresidues);
457 int MoleculeChangeResidueNumberWithArray(Molecule *mp, IntGroup *group, Int *resSeqs);
458 int MoleculeChangeResidueNumber(Molecule *mp, IntGroup *group, int resSeq);
459 int MoleculeOffsetResidueNumbers(Molecule *mp, IntGroup *group, int offset, int nresidues);
460 int MoleculeChangeResidueNames(Molecule *mp, int argc, Int *resSeqs, char *names);
461 int MoleculeMaximumResidueNumber(Molecule *mp, IntGroup *group);
462 int MoleculeMinimumResidueNumber(Molecule *mp, IntGroup *group);
466 int MoleculeCheckSanity(Molecule *mp);
468 #define MoleculeCheckSanity(mp)
471 int MoleculeCreateAnAtom(Molecule *mp, const Atom *ap, int pos);
472 int MoleculeMerge(Molecule *dst, Molecule *src, IntGroup *where, int resSeqOffset, Int *nactions, struct MolAction ***actions, Int forUndo);
473 int MoleculeUnmerge(Molecule *src, Molecule **dstp, IntGroup *where, int resSeqOffset, Int *nactions, struct MolAction ***actions, Int forUndo);
474 int MoleculeExtract(Molecule *src, Molecule **dstp, IntGroup *where, int dummyFlag);
475 int MoleculeAddBonds(Molecule *mp, Int nbonds, const Int *bonds, IntGroup *where, Int autoGenerate);
476 int MoleculeDeleteBonds(Molecule *mp, Int *bonds, IntGroup *where, Int **outRemoved, IntGroup **outRemovedPos);
477 int MoleculeAssignBondOrders(Molecule *mp, const Double *orders, IntGroup *where);
478 int MoleculeGetBondOrders(Molecule *mp, Double *outOrders, IntGroup *where);
479 int MoleculeAddAngles(Molecule *mp, const Int *angles, IntGroup *where);
480 int MoleculeDeleteAngles(Molecule *mp, Int *angles, IntGroup *where);
481 int MoleculeAddDihedrals(Molecule *mp, const Int *dihedrals, IntGroup *where);
482 int MoleculeDeleteDihedrals(Molecule *mp, Int *dihedrals, IntGroup *where);
483 int MoleculeAddImpropers(Molecule *mp, const Int *impropers, IntGroup *where);
484 int MoleculeDeleteImpropers(Molecule *mp, Int *impropers, IntGroup *where);
485 int MoleculeLookupBond(Molecule *mp, Int n1, Int n2);
486 int MoleculeLookupAngle(Molecule *mp, Int n1, Int n2, Int n3);
487 int MoleculeLookupDihedral(Molecule *mp, Int n1, Int n2, Int n3, Int n4);
488 int MoleculeLookupImproper(Molecule *mp, Int n1, Int n2, Int n3, Int n4);
490 Int MoleculeFindMissingAngles(Molecule *mol, Int **outAngles);
491 Int MoleculeFindMissingDihedrals(Molecule *mol, Int **outDihedrals);
492 Int MoleculeFindMissingImpropers(Molecule *mol, Int **outImpropers);
494 IntGroup *MoleculeSearchBondsIncludingAtoms(Molecule *mp, IntGroup *atomgroup);
495 IntGroup *MoleculeSearchAnglesIncludingAtoms(Molecule *mp, IntGroup *atomgroup);
496 IntGroup *MoleculeSearchDihedralsIncludingAtoms(Molecule *mp, IntGroup *atomgroup);
497 IntGroup *MoleculeSearchImpropersIncludingAtoms(Molecule *mp, IntGroup *atomgroup);
499 IntGroup *MoleculeSearchBondsAcrossAtomGroup(Molecule *mp, IntGroup *atomgroup);
501 IntGroup *MoleculeSearchAnglesIncludingBond(Molecule *mp, int n1, int n2);
502 IntGroup *MoleculeSearchDihedralsIncludingBond(Molecule *mp, int n1, int n2);
503 IntGroup *MoleculeSearchImpropersIncludingBond(Molecule *mp, int n1, int n2);
505 int MoleculeLookupAtomInResidue(Molecule *mp, int n1, int resno);
506 int MoleculeAnalyzeAtomName(const char *s, char *resName, int *resSeq, char *atomName);
507 int MoleculeAtomIndexFromString(Molecule *mp, const char *s);
509 int MoleculeFindCloseAtoms(Molecule *mp, const Vector *vp, Double radius, Double limit, Int *outNbonds, Int **outBonds, Int triangle);
510 int MoleculeGuessBonds(Molecule *mp, Double limit, Int *outNbonds, Int **outBonds);
511 int MoleculeRebuildTablesFromConnects(Molecule *mp);
512 int MoleculeAreAtomsConnected(Molecule *mol, int idx1, int idx2);
514 void MoleculeGetAtomName(Molecule *mp, int index, char *buf, int bufsize);
516 void MoleculeSetSelection(Molecule *mp, IntGroup *select);
517 IntGroup *MoleculeGetSelection(Molecule *mp);
518 void MoleculeSelectAtom(Molecule *mp, int n1, int extending);
519 void MoleculeUnselectAtom(Molecule *mp, int n1);
520 void MoleculeToggleSelectionOfAtom(Molecule *mp, int n1);
521 int MoleculeIsAtomSelected(Molecule *mp, int n1);
522 int MoleculeIsBondSelected(Molecule *mp, int n1, int n2);
523 IntGroup *MoleculeModifySelectionByRemovingAtoms(Molecule *mp, IntGroup *selection, IntGroup *remove);
525 int MoleculeGetTransformForSymop(Molecule *mp, Symop symop, Transform *tf, int is_cartesian);
526 int MoleculeGetSymopForTransform(Molecule *mp, const Transform tf, Symop *symop, int is_cartesian);
528 int MoleculeTransformBySymop(Molecule *mp, const Vector *vpin, Vector *vpout, Symop symop);
529 int MoleculeAddExpandedAtoms(Molecule *mp, Symop symop, IntGroup *group, Int *indices, Int allowOverlap);
530 int MoleculeAmendBySymmetry(Molecule *mp, IntGroup *group, IntGroup **groupout, Vector **vpout);
532 int MoleculeShowAllAtoms(Molecule *mp);
533 int MoleculeShowReverse(Molecule *mp);
534 int MoleculeHideAtoms(Molecule *mp, IntGroup *ig);
536 int MoleculeRenumberAtoms(Molecule *mp, const Int *new2old, Int *old2new_out, Int isize);
538 void MoleculeTransform(Molecule *mp, Transform tr, IntGroup *group);
539 void MoleculeTranslate(Molecule *mp, const Vector *vp, IntGroup *group);
540 void MoleculeRotate(Molecule *mp, const Vector *axis, Double angle, const Vector *center, IntGroup *group);
541 int MoleculeCenterOfMass(Molecule *mp, Vector *center, IntGroup *group);
542 int MoleculeBounds(Molecule *mp, Vector *min, Vector *max, IntGroup *group);
544 Int *MoleculeSearchEquivalentAtoms(Molecule *mol, IntGroup *ig);
546 void MoleculeAddExpansion(Molecule *mp, Vector dr, Int symop, IntGroup *group, Double limit);
547 void MoleculeClearExpansion(Molecule *mp, IntGroup *group);
548 void MoleculeRemoveExpansion(Molecule *mp, Vector dr, Int symop, IntGroup *group);
549 void MoleculeAutoExpansion(Molecule *mp, const float *boxstart, const float *boxend, IntGroup *group, Double limit);
551 void MoleculeXtalToCartesian(Molecule *mp, Vector *dst, const Vector *src);
552 void MoleculeCartesianToXtal(Molecule *mp, Vector *dst, const Vector *src);
553 Double MoleculeMeasureBond(Molecule *mp, const Vector *vp1, const Vector *vp2);
554 Double MoleculeMeasureAngle(Molecule *mp, const Vector *vp1, const Vector *vp2, const Vector *vp3);
555 Double MoleculeMeasureDihedral(Molecule *mp, const Vector *vp1, const Vector *vp2, const Vector *vp3, const Vector *vp4);
557 IntGroup *MoleculeFragmentExcludingAtomGroup(Molecule *mp, int n1, IntGroup *exatoms);
558 IntGroup *MoleculeFragmentExcludingAtoms(Molecule *mp, int n1, int argc, int *argv);
559 IntGroup *MoleculeFragmentWithAtomGroups(Molecule *mp, IntGroup *inatoms, IntGroup *exatoms);
560 int MoleculeIsFragmentDetachable(Molecule *mp, IntGroup *group, int *n1, int *n2);
561 int MoleculeIsFragmentRotatable(Molecule *mp, IntGroup *group, int *n1, int *n2, IntGroup **rotGroup);
563 int MoleculeGetNumberOfFrames(Molecule *mp);
564 int MoleculeInsertFrames(Molecule *mp, IntGroup *group, const Vector *inFrame, const Vector *inFrameCell);
565 int MoleculeRemoveFrames(Molecule *mp, IntGroup *group, Vector *outFrame, Vector *outFrameCell);
566 int MoleculeSelectFrame(Molecule *mp, int frame, int copyback);
567 int MoleculeFlushFrames(Molecule *mp);
568 int MoleculeReorderFrames(Molecule *mp, const Int *old_idx);
570 int MoleculeCreateProperty(Molecule *mp, const char *name);
571 int MoleculeLookUpProperty(Molecule *mp, const char *name);
572 int MoleculeDeletePropertyAtIndex(Molecule *mp, int idx);
573 int MoleculeSetProperty(Molecule *mp, int idx, IntGroup *ig, const Double *values);
574 int MoleculeGetProperty(Molecule *mp, int idx, IntGroup *ig, Double *outValues);
576 void MoleculeUpdatePiAnchorPositions(Molecule *mol);
577 void MoleculeCalculatePiAnchorPosition(Molecule *mol, int idx);
578 int MoleculeSetPiAnchorList(Molecule *mol, Int idx, Int nentries, Int *entries, Double *weights, Int *nUndoActions, struct MolAction ***undoActions);
580 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);
581 int MoleculeGetDefaultMOGrid(Molecule *mp, Int npoints, Vector *op, Vector *xp, Vector *yp, Vector *zp, Int *nx, Int *ny, Int *nz);
582 const Cube *MoleculeGetCubeAtIndex(Molecule *mp, Int index);
583 int MoleculeLookUpCubeWithMONumber(Molecule *mp, Int mono);
584 int MoleculeClearCubeAtIndex(Molecule *mp, Int index);
585 int MoleculeOutputCube(Molecule *mp, Int index, const char *fname, const char *comment);
587 MCube *MoleculeClearMCube(Molecule *mol, Int nx, Int ny, Int nz, const Vector *origin, Double dx, Double dy, Double dz);
588 int MoleculeUpdateMCube(Molecule *mol, int idn);
589 void MoleculeDeallocateMCube(MCube *mcube);
591 extern char *gMoleculePasteboardType;
592 extern char *gParameterPasteboardType;
593 extern char *gLoadSaveErrorMessage;
595 STUB void MoleculeRetainExternalObj(Molecule *mol);
596 STUB void MoleculeReleaseExternalObj(Molecule *mol);
598 STUB int MoleculeCallback_writeToPasteboard(const char *type, const void *data, int length);
599 STUB int MoleculeCallback_readFromPasteboard(const char *type, void **dptr, int *length);
600 STUB int MoleculeCallback_isDataInPasteboard(const char *type);
602 STUB Molecule *MoleculeCallback_openNewMolecule(const char *fname);
603 STUB void MoleculeCallback_notifyModification(Molecule *mp, int now_flag);
604 STUB Molecule *MoleculeCallback_currentMolecule(void);
605 STUB Molecule *MoleculeCallback_moleculeAtIndex(int idx);
606 STUB Molecule *MoleculeCallback_moleculeAtOrderedIndex(int idx);
607 STUB void MoleculeCallback_displayName(Molecule *mol, char *buf, int bufsize);
608 STUB void MoleculeCallback_pathName(Molecule *mol, char *buf, int bufsize);
609 STUB int MoleculeCallback_setDisplayName(Molecule *mol, const char *name);
611 STUB void MoleculeCallback_lockMutex(void *mutex);
612 STUB void MoleculeCallback_unlockMutex(void *mutex);
613 STUB void MoleculeCallback_disableModificationFromGUI(Molecule *mol);
614 STUB void MoleculeCallback_enableModificationFromGUI(Molecule *mol);
616 STUB void MoleculeCallback_cannotModifyMoleculeDuringMDError(Molecule *mol);
618 STUB int MoleculeCallback_callSubProcessAsync(Molecule *mol, const char *cmd, int (*callback)(Molecule *, int), int (*timerCallback)(Molecule *, int), FILE *output, FILE *errout);
620 /* This is also defined in Molby_extern.h, but it may be called from functions in Molecule.c */
621 STUB int MyAppCallback_checkInterrupt(void);
623 void MoleculeLock(Molecule *mol);
624 void MoleculeUnlock(Molecule *mol);
627 #define __MoleculeLock(mol) MoleculeLock(mol)
628 #define __MoleculeUnlock(mol) MoleculeUnlock(mol)
630 #define __MoleculeLock(mol)
631 #define __MoleculeUnlock(mol)
638 #endif /* __Molecule_h__ */