The view settings for mbsf files now can be restored correctly (hopefully). A comment...

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@58 a2be9bc6-48de-4e38-9406-05402d4bc13c

diff --git a/MolLib/Molecule.c b/MolLib/Molecule.c
index 734f4bd..f0822b0 100755 (executable)
--- a/MolLib/Molecule.c
+++ b/MolLib/Molecule.c
@@ -292,35 +292,73 @@ MoleculeRetain(Molecule *mp)
 }
 
 void
+MoleculeClear(Molecule *mp)
+{
+       if (mp == NULL)
+               return;
+       if (mp->arena != NULL) {
+               md_arena_set_molecule(mp->arena, NULL);
+               mp->arena = NULL;
+       }
+       if (mp->par != NULL) {
+               ParameterRelease(mp->par);
+               mp->par = NULL;
+       }
+       if (mp->bset != NULL) {
+               BasisSetRelease(mp->bset);
+               mp->bset = NULL;
+       }
+       if (mp->atoms != NULL) {
+               int i;
+               for (i = 0; i < mp->natoms; i++)
+                       AtomClean(mp->atoms + i);
+               free(mp->atoms);
+               mp->atoms = NULL;
+               mp->natoms = 0;
+       }
+       if (mp->bonds != NULL) {
+               free(mp->bonds);
+               mp->bonds = NULL;
+               mp->nbonds = 0;
+       }
+       if (mp->angles != NULL) {
+               free(mp->angles);
+               mp->angles = NULL;
+               mp->nangles = 0;
+       }
+       if (mp->dihedrals != NULL) {
+               free(mp->dihedrals);
+               mp->dihedrals = NULL;
+               mp->ndihedrals = 0;
+       }
+       if (mp->impropers != NULL) {
+               free(mp->impropers);
+               mp->impropers = NULL;
+               mp->nimpropers = 0;
+       }
+       if (mp->residues != NULL) {
+               free(mp->residues);
+               mp->residues = NULL;
+               mp->nresidues = 0;
+       }
+       if (mp->elpots != NULL) {
+               free(mp->elpots);
+               mp->elpots = NULL;
+               mp->nelpots = 0;
+       }
+       if (mp->path != NULL) {
+               free((void *)mp->path);
+               mp->path = NULL;
+       }
+}
+
+void
 MoleculeRelease(Molecule *mp)
 {
        if (mp == NULL)
                return;
        if (ObjectDecrRefCount((Object *)mp) == 0) {
-               if (mp->atoms != NULL) {
-                       int i;
-                       for (i = 0; i < mp->natoms; i++)
-                               AtomClean(mp->atoms + i);
-                       free(mp->atoms);
-               }
-               if (mp->bonds != NULL)
-                       free(mp->bonds);
-               if (mp->angles != NULL)
-                       free(mp->angles);
-               if (mp->dihedrals != NULL)
-                       free(mp->dihedrals);
-               if (mp->impropers != NULL)
-                       free(mp->impropers);
-               if (mp->residues != NULL)
-                       free(mp->residues);
-               if (mp->bset != NULL)
-                       BasisSetRelease(mp->bset);
-               if (mp->par != NULL)
-                       ParameterRelease(mp->par);
-               if (mp->elpots != NULL)
-                       free(mp->elpots);
-               if (mp->path != NULL)
-                       free(mp->path);
+               MoleculeClear(mp);
                ObjectDealloc((Object *)mp, (Object **)&sMoleculeRoot);
        }
 }
@@ -478,13 +516,12 @@ MoleculeLoadFile(Molecule *mp, const char *fname, const char *ftype, char *errbu
 }
 
 int
-MoleculeLoadMbsfFile(Molecule *mol, const char *fname, char *errbuf, int errbufsize)
+MoleculeLoadMbsfFile(Molecule *mp, const char *fname, char *errbuf, int errbufsize)
 {
        FILE *fp;
        char buf[1024];
        int i, j, k, n, err, fn, nframes;
        int lineNumber;
-       Molecule *mp;
        int ibuf[12];
        Int iibuf[4];
        double dbuf[12];
@@ -504,7 +541,7 @@ MoleculeLoadMbsfFile(Molecule *mol, const char *fname, char *errbuf, int errbufs
                errbufsize = 1024;
        }
        errbuf[0] = 0;
-       if (mol->natoms != 0) {
+       if (mp->natoms != 0 || mp->par != NULL || mp->arena != NULL) {
                snprintf(errbuf, errbufsize, "The molecule must be empty");
                return 1;
        }
@@ -513,7 +550,6 @@ MoleculeLoadMbsfFile(Molecule *mol, const char *fname, char *errbuf, int errbufs
                snprintf(errbuf, errbufsize, "Cannot open file");
                return 1;
        }
-       mp = MoleculeNew();  /*  Temporary molecule  */
        for (i = 0; i < 8; i++)
                mview_fbuf[i] = kUndefined;
        for (i = 0; i < 16; i++)
@@ -1049,43 +1085,43 @@ MoleculeLoadMbsfFile(Molecule *mol, const char *fname, char *errbuf, int errbufs
 exit:
        fclose(fp);
        if (errbuf[0] != 0) {
-               MoleculeRelease(mp);
+               /*  The content of mp may be broken, so make it empty  */
+               MoleculeClear(mp);
                return -1;
        } else {
-               MoleculeExchange(mp, mol);
-               MoleculeRelease(mp);
-               if (mol->mview != NULL) {
+               MainView *mview = mp->mview;
+               if (mview != NULL) {
                        if (mview_ibuf[0] != kUndefined)
-                               mol->mview->showUnitCell = mview_ibuf[0];
+                               mview->showUnitCell = mview_ibuf[0];
                        if (mview_ibuf[1] != kUndefined)
-                               mol->mview->showPeriodicBox = mview_ibuf[1];
+                               mview->showPeriodicBox = mview_ibuf[1];
                        if (mview_ibuf[2] != kUndefined)
-                               mol->mview->showExpandedAtoms = mview_ibuf[2];
+                               mview->showExpandedAtoms = mview_ibuf[2];
                        if (mview_ibuf[3] != kUndefined)
-                               mol->mview->showEllipsoids = mview_ibuf[3];
+                               mview->showEllipsoids = mview_ibuf[3];
                        if (mview_ibuf[4] != kUndefined)
-                               mol->mview->showHydrogens = mview_ibuf[4];
+                               mview->showHydrogens = mview_ibuf[4];
                        if (mview_ibuf[5] != kUndefined)
-                               mol->mview->showDummyAtoms = mview_ibuf[5];
+                               mview->showDummyAtoms = mview_ibuf[5];
                        if (mview_ibuf[6] != kUndefined)
-                               mol->mview->showRotationCenter = mview_ibuf[6];
+                               mview->showRotationCenter = mview_ibuf[6];
                        if (mview_ibuf[7] != kUndefined)
-                               mol->mview->showGraphiteFlag = mview_ibuf[7];
+                               mview->showGraphiteFlag = mview_ibuf[7];
                        if (mview_ibuf[8] != kUndefined)
-                               mol->mview->showPeriodicImageFlag = mview_ibuf[8];
+                               mview->showPeriodicImageFlag = mview_ibuf[8];
                        if (mview_ibuf[9] != kUndefined)
-                               mol->mview->showGraphite = mview_ibuf[9];
+                               mview->showGraphite = mview_ibuf[9];
                        for (i = 0; i < 6; i++) {
                                if (mview_ibuf[10 + i] != kUndefined)
-                                       mol->mview->showPeriodicImage[i] = mview_ibuf[10 + i];
+                                       mview->showPeriodicImage[i] = mview_ibuf[10 + i];
                        }
-                       if (mol->mview->track != NULL) {
+                       if (mview->track != NULL) {
                                if (mview_fbuf[0] != kUndefined)
-                                       TrackballSetScale(mol->mview->track, mview_fbuf[0]);
+                                       TrackballSetScale(mview->track, mview_fbuf[0]);
                                if (mview_fbuf[1] != kUndefined)
-                                       TrackballSetTranslate(mol->mview->track, mview_fbuf + 1);
+                                       TrackballSetTranslate(mview->track, mview_fbuf + 1);
                                if (mview_fbuf[4] != kUndefined)
-                                       TrackballSetRotate(mol->mview->track, mview_fbuf + 4);
+                                       TrackballSetRotate(mview->track, mview_fbuf + 4);
                        }
                }
        }
@@ -2895,7 +2931,7 @@ MoleculeWriteToMbsfFile(Molecule *mp, const char *fname, char *errbuf, int errbu
        errbuf[0] = 0;
 
        fprintf(fp, "!:atoms\n");
-       fprintf(fp, "! idx seg_name res_seq res_name name type weight element atomic_number occupancy temp_factor int_charge\n");
+       fprintf(fp, "! idx seg_name res_seq res_name name type charge weight element atomic_number occupancy temp_factor int_charge\n");
        n1 = n2 = 0;
        for (i = 0, ap = mp->atoms; i < mp->natoms; i++, ap = ATOM_NEXT(ap)) {
                strncpy(bufs[0], ap->segName, 4);