/* idx symop symbase */
if (sscanf(buf, "%d %d %d", &ibuf[0], &ibuf[1], &ibuf[2]) < 3) {
s_append_asprintf(errbuf, "line %d: symmetry operations cannot be read for atom %d", lineNumber, i + 1);
- goto err_exit;
+ goto skip_section;
}
if (i >= mp->natoms) {
s_append_asprintf(errbuf, "line %d: too many atomic symmetry info\n", lineNumber);
- goto err_exit;
+ goto skip_section;
}
ap = ATOM_AT_INDEX(mp->atoms, i);
ap->symop.sym = ibuf[1] / 1000000;
/* idx fix_force fix_pos */
if (sscanf(buf, "%d %lf %lf %lf %lf", &ibuf[0], &dbuf[0], &dbuf[1], &dbuf[2], &dbuf[3]) < 5) {
s_append_asprintf(errbuf, "line %d: fix atom info cannot be read for atom %d", lineNumber, i + 1);
- goto err_exit;
+ goto skip_section;
}
if (i >= mp->natoms) {
s_append_asprintf(errbuf, "line %d: too many fix atom info\n", lineNumber);
- goto err_exit;
+ goto skip_section;
}
ap = ATOM_AT_INDEX(mp->atoms, i);
ap->fix_force = dbuf[0];
/* idx uff_type */
if (sscanf(buf, "%d %6s", &ibuf[0], cbuf[0]) < 2) {
s_append_asprintf(errbuf, "line %d: uff type info cannot be read for atom %d", lineNumber, i + 1);
- goto err_exit;
+ goto skip_section;
}
if (i >= mp->natoms) {
s_append_asprintf(errbuf, "line %d: too many uff type info\n", lineNumber);
- goto err_exit;
+ goto skip_section;
}
ap = ATOM_AT_INDEX(mp->atoms, i);
strncpy(ap->uff_type, cbuf[0], 5);
/* idx mm_exclude periodic_exclude */
if (sscanf(buf, "%d %d %d", &ibuf[0], &ibuf[1], &ibuf[2]) < 3) {
s_append_asprintf(errbuf, "line %d: mm_exclude flags cannot be read for atom %d", lineNumber, i + 1);
- goto err_exit;
+ goto skip_section;
}
if (i >= mp->natoms) {
s_append_asprintf(errbuf, "line %d: too many mm_exclude flags\n", lineNumber);
- goto err_exit;
+ goto skip_section;
}
ap = ATOM_AT_INDEX(mp->atoms, i);
ap->mm_exclude = (ibuf[1] != 0);
/* idx count */
if ((j = sscanf(buf, "%d %d", &ibuf[0], &ibuf[1])) < 2) {
s_append_asprintf(errbuf, "line %d: bad format for pi_anchor", lineNumber);
- goto err_exit;
+ goto skip_section;
}
i = ibuf[0];
ap = ATOM_AT_INDEX(mp->atoms, i);
ap->anchor = (PiAnchor *)calloc(sizeof(PiAnchor), 1);
if (ibuf[1] < 2 || ibuf[1] >= mp->natoms) {
s_append_asprintf(errbuf, "line %d: bad number of components for pi_anchor", lineNumber);
- goto err_exit;
+ goto skip_section;
}
AtomConnectResize(&ap->anchor->connect, ibuf[1]);
ip = AtomConnectData(&ap->anchor->connect);
}
if (sscanf(buf, "%d %lf", &ibuf[0], &dbuf[0]) < 2) {
s_append_asprintf(errbuf, "line %d: bad format for pi_anchor", lineNumber);
- goto err_exit;
+ goto skip_section;
}
if (ibuf[0] < 0 || ibuf[0] >= mp->natoms) {
s_append_asprintf(errbuf, "line %d: atom index out of range", lineNumber);
- goto err_exit;
+ goto skip_section;
}
if (dbuf[0] <= 0.0) {
s_append_asprintf(errbuf, "line %d: the pi anchor weights should be positive", lineNumber);
- goto err_exit;
+ goto skip_section;
}
ip[i] = ibuf[0];
ap->anchor->coeffs[i] = dbuf[0];
}
if (j > 4 && nframes != 0) {
s_append_asprintf(errbuf, "line %d: atom position sigma can only be given for frame 0", lineNumber);
- goto err_exit;
+ goto skip_section;
}
if (j > 4 && j != 7) {
s_append_asprintf(errbuf, "line %d: atom position sigma cannot be read for atom %d frame %d", lineNumber, i + 1, nframes);
- goto err_exit;
+ goto skip_section;
}
if (i >= mp->natoms) {
s_append_asprintf(errbuf, "line %d: too many atom position records\n", lineNumber);
i = sscanf(buf, "%d %d %d %d %d %d %d %d", &ibuf[0], &ibuf[1], &ibuf[2], &ibuf[3], &ibuf[4], &ibuf[5], &ibuf[6], &ibuf[7]);
if (i < 2 || i % 2 != 0) {
s_append_asprintf(errbuf, "line %d: bad bond format", lineNumber);
- goto err_exit;
+ goto skip_section;
}
for (j = 0; j < i; j += 2) {
iibuf[0] = ibuf[j];
i = sscanf(buf, "%lf %lf %lf %lf", &dbuf[0], &dbuf[1], &dbuf[2], &dbuf[3]);
if (i == 0) {
s_append_asprintf(errbuf, "line %d: bad bond order format", lineNumber);
- goto err_exit;
+ goto skip_section;
}
for (j = 0; j < i; j++) {
AssignArray(&mp->bondOrders, &mp->nbondOrders, sizeof(Double), mp->nbondOrders, &dbuf[j]);
i = sscanf(buf, "%d %d %d %d %d %d %d %d %d", &ibuf[0], &ibuf[1], &ibuf[2], &ibuf[3], &ibuf[4], &ibuf[5], &ibuf[6], &ibuf[7], &ibuf[8]);
if (i == 0 || i % 3 != 0) {
s_append_asprintf(errbuf, "line %d: bad angle format", lineNumber);
- goto err_exit;
+ goto skip_section;
}
for (j = 0; j < i; j += 3) {
iibuf[0] = ibuf[j];
i = sscanf(buf, "%d %d %d %d %d %d %d %d", &ibuf[0], &ibuf[1], &ibuf[2], &ibuf[3], &ibuf[4], &ibuf[5], &ibuf[6], &ibuf[7]);
if (i == 0 || i % 4 != 0) {
s_append_asprintf(errbuf, "line %d: bad dihedral format", lineNumber);
- goto err_exit;
+ goto skip_section;
}
for (j = 0; j < i; j += 4) {
iibuf[0] = ibuf[j];
i = sscanf(buf, "%d %d %d %d %d %d %d %d", &ibuf[0], &ibuf[1], &ibuf[2], &ibuf[3], &ibuf[4], &ibuf[5], &ibuf[6], &ibuf[7]);
if (i == 0 || i % 4 != 0) {
s_append_asprintf(errbuf, "line %d: bad improper format", lineNumber);
- goto err_exit;
+ goto skip_section;
}
for (j = 0; j < i; j += 4) {
iibuf[0] = ibuf[j];
/* a b c alpha beta gamma [sigmaflag] */
if ((j = sscanf(buf, "%lf %lf %lf %lf %lf %lf %d", &dbuf[0], &dbuf[1], &dbuf[2], &dbuf[3], &dbuf[4], &dbuf[5], &ibuf[0])) < 6) {
s_append_asprintf(errbuf, "line %d: bad xtalcell format", lineNumber);
- goto err_exit;
+ goto skip_section;
}
MoleculeSetCell(mp, dbuf[0], dbuf[1], dbuf[2], dbuf[3], dbuf[4], dbuf[5], 0);
if (j == 7 && ibuf[0] != 0) {
if (ReadLine(buf, sizeof buf, fp, &lineNumber) <= 0) {
s_append_asprintf(errbuf, "line %d: sigma for xtalcell are missing", lineNumber);
- goto err_exit;
+ goto skip_section;
}
if (sscanf(buf, "%lf %lf %lf %lf %lf %lf", &dbuf[0], &dbuf[1], &dbuf[2], &dbuf[3], &dbuf[4], &dbuf[5]) < 6) {
s_append_asprintf(errbuf,"line %d: bad xtalcell sigma format", lineNumber);
- goto err_exit;
+ goto skip_section;
}
if (mp->cell != NULL) {
mp->cell->has_sigma = 1;
/* a11 a12 a13; a21 a22 a23; a31 a32 a33; t1 t2 t3 */
if (sscanf(buf, "%lf %lf %lf", &dbuf[0], &dbuf[1], &dbuf[2]) < 3) {
s_append_asprintf(errbuf, "line %d: bad symmetry_operation format", lineNumber);
- goto err_exit;
+ goto skip_section;
}
if (i < 3) {
tr[i] = dbuf[0];
/* b11 b22 b33 b12 b13 b23 [has_sigma] */
if ((j = sscanf(buf, "%lf %lf %lf %lf %lf %lf %d", &dbuf[0], &dbuf[1], &dbuf[2], &dbuf[3], &dbuf[4], &dbuf[5], &ibuf[0])) < 6) {
s_append_asprintf(errbuf, "line %d: anisotropic thermal parameters cannot be read for atom %d", lineNumber, i + 1);
- goto err_exit;
+ goto skip_section;
}
if (i >= mp->natoms) {
s_append_asprintf(errbuf, "line %d: too many anisotropic thermal parameters\n", lineNumber);
- goto err_exit;
+ goto skip_section;
}
if (dbuf[0] == 0.0 && dbuf[1] == 0.0 && dbuf[2] == 0.0 && dbuf[3] == 0.0 && dbuf[4] == 0.0 && dbuf[5] == 0.0) {
/* Skip it */
if (j == 7 && ibuf[0] != 0) {
if (ReadLine(buf, sizeof buf, fp, &lineNumber) <= 0) {
s_append_asprintf(errbuf, "line %d: anisotropic thermal parameters sigma missing", lineNumber);
- goto err_exit;
+ goto skip_section;
}
if (sscanf(buf, "%lf %lf %lf %lf %lf %lf", &dbuf[0], &dbuf[1], &dbuf[2], &dbuf[3], &dbuf[4], &dbuf[5]) < 6) {
s_append_asprintf(errbuf, "line %d: anisotropic thermal parameters sigma cannot be read for atom %d", lineNumber, i + 1);
- goto err_exit;
+ goto skip_section;
}
ap = ATOM_AT_INDEX(mp->atoms, i);
if (ap->aniso == NULL) {
s_append_asprintf(errbuf, "line %d: anisotropic thermal parameters sigma are given while the parameters are not given", lineNumber);
- goto err_exit;
+ goto skip_section;
}
ap->aniso->has_bsig = 1;
for (j = 0; j < 6; j++)
}
if ((j = sscanf(buf, "%d %d %d %d", &ibuf[0], &ibuf[1], &ibuf[2], &ibuf[3])) < 3) {
s_append_asprintf(errbuf, "line %d: bad periodic_box format", lineNumber);
- goto err_exit;
+ goto skip_section;
}
if (j == 4 && ibuf[3] != 0)
has_sigma = 1;
if (has_sigma) {
if (ReadLine(buf, sizeof buf, fp, &lineNumber) <= 0) {
s_append_asprintf(errbuf, "line %d: sigma for cell parameters are missing", lineNumber);
- goto err_exit;
+ goto skip_section;
}
if (sscanf(buf, "%lf %lf %lf %lf %lf %lf", &dbuf[0], &dbuf[1], &dbuf[2], &dbuf[3], &dbuf[4], &dbuf[5]) < 6) {
s_append_asprintf(errbuf, "line %d: bad periodic_box sigma format", lineNumber);
- goto err_exit;
+ goto skip_section;
}
if (mp->cell != NULL) {
mp->cell->has_sigma = 1;
break;
if (sscanf(buf, "%lf %lf %lf", &dbuf[0], &dbuf[1], &dbuf[2]) < 3) {
s_append_asprintf(errbuf, "line %d: bad frame_periodic_box format", lineNumber);
- goto err_exit;
+ goto skip_section;
}
vs[i].x = dbuf[0];
vs[i].y = dbuf[1];
if (k < '0' || k > '9') {
s_append_asprintf(errbuf, "line %d: too few flags in alchem_flags block", lineNumber + 1);
free(valp);
- goto err_exit;
+ goto skip_section;
}
ReadLine(buf, sizeof buf, fp, &lineNumber);
bufp = buf;
if (i >= j) {
s_append_asprintf(errbuf, "line %d: too many flags in alchem_flags block", lineNumber);
free(valp);
- goto err_exit;
+ goto skip_section;
}
valp[i++] = *bufp - '0';
} else if (*bufp != ' ' && *bufp != '\t' && *bufp != '\n') {
s_append_asprintf(errbuf, "line %d: strange character (0x%02x) in alchem_flags block", lineNumber, (int)*bufp);
free(valp);
- goto err_exit;
+ goto skip_section;
}
bufp++;
}
if (strcmp(comp, "pressure") == 0) {
if (sscanf(valp, "%lf %lf %lf %lf %lf %lf %lf %lf %lf", &dbuf[0], &dbuf[1], &dbuf[2], &dbuf[3], &dbuf[4], &dbuf[5], &dbuf[6], &dbuf[7], &dbuf[8]) < 9) {
s_append_asprintf(errbuf, "line %d: bad format", lineNumber);
- goto err_exit;
+ goto skip_section;
}
for (i = 0; i < 9; i++)
pressure->apply[i] = dbuf[i];
} else if (strcmp(comp, "pressure_cell_flexibility") == 0) {
if (sscanf(valp, "%lf %lf %lf %lf %lf %lf %lf %lf", &dbuf[0], &dbuf[1], &dbuf[2], &dbuf[3], &dbuf[4], &dbuf[5], &dbuf[6], &dbuf[7]) < 8) {
s_append_asprintf(errbuf, "line %d: bad format", lineNumber);
- goto err_exit;
+ goto skip_section;
}
for (i = 0; i < 8; i++)
pressure->cell_flexibility[i] = dbuf[i];
/* idx vx vy vz */
if (sscanf(buf, "%d %lf %lf %lf", &ibuf[0], &dbuf[0], &dbuf[1], &dbuf[2]) < 4) {
s_append_asprintf(errbuf, "line %d: atom velocity cannot be read for atom %d", lineNumber, i + 1);
- goto err_exit;
+ goto skip_section;
}
if (i >= mp->natoms) {
s_append_asprintf(errbuf, "line %d: too many atom velocity records\n", lineNumber);
- goto err_exit;
+ goto skip_section;
}
ap = ATOM_AT_INDEX(mp->atoms, i);
ap->v.x = dbuf[0];
/* idx fx fy fz */
if (sscanf(buf, "%d %lf %lf %lf", &ibuf[0], &dbuf[0], &dbuf[1], &dbuf[2]) < 4) {
s_append_asprintf(errbuf, "line %d: atom force cannot be read for atom %d", lineNumber, i + 1);
- goto err_exit;
+ goto skip_section;
}
if (i >= mp->natoms) {
s_append_asprintf(errbuf, "line %d: too many atom force records\n", lineNumber);
- goto err_exit;
+ goto skip_section;
}
ap = ATOM_AT_INDEX(mp->atoms, i);
ap->f.x = dbuf[0];
if (j < 0) {
s_append_asprintf(errbuf, "%s", bufp);
free(bufp);
- goto err_exit;
+ goto skip_section;
}
i += j;
}
|| (i == 2 && sscanf(buf, "%lf %lf %lf %lf",
&dbuf[4], &dbuf[5], &dbuf[6], &dbuf[7]) < 4)) {
s_append_asprintf(errbuf, "line %d: bad trackball format", lineNumber);
- goto err_exit;
+ goto skip_section;
}
if (i == 0)
TrackballSetScale(mp->mview->track, dbuf[0]);
continue;
if (buf[0] == '\n')
break;
- /* sym nprims a_idx */
- if (sscanf(buf, "%6s %d %d", cbuf[0], &ibuf[0], &ibuf[1]) < 3) {
+ /* sym nprims a_idx [add_exp] */
+ i = sscanf(buf, "%6s %d %d %d", cbuf[0], &ibuf[0], &ibuf[1], &ibuf[3]);
+ if (i < 3) {
s_append_asprintf(errbuf, "line %d: the gaussian primitive info cannot be read", lineNumber);
- goto err_exit;
+ goto skip_section;
}
+ if (i == 3)
+ ibuf[3] = 0; /* Additional exponent (JANPA extension) */
if (strcasecmp(cbuf[0], "S") == 0) {
ibuf[2] = 0;
} else if (strcasecmp(cbuf[0], "P") == 0) {
ibuf[2] = -4;
} else {
s_append_asprintf(errbuf, "line %d: the gaussian primitive type %s is unknown", lineNumber, cbuf[0]);
- goto err_exit;
+ goto skip_section;
}
if (ibuf[0] <= 0) {
s_append_asprintf(errbuf, "line %d: the number of primitive (%d) must be positive", lineNumber, ibuf[0]);
- goto err_exit;
+ goto skip_section;
}
if (ibuf[1] < 0 || ibuf[1] >= mp->natoms) {
s_append_asprintf(errbuf, "line %d: the atom index (%d) is out of range", lineNumber, ibuf[1]);
- goto err_exit;
+ goto skip_section;
}
- MoleculeAddGaussianOrbitalShell(mp, ibuf[1], ibuf[2], ibuf[0], 0);
+ MoleculeAddGaussianOrbitalShell(mp, ibuf[1], ibuf[2], ibuf[0], ibuf[3]);
i = ibuf[0];
while (ReadLine(buf, sizeof buf, fp, &lineNumber) > 0) {
if (buf[0] == '!')
break;
if (sscanf(buf, "%lf %lf %lf", &dbuf[0], &dbuf[1], &dbuf[2]) < 3) {
s_append_asprintf(errbuf, "line %d: cannot read gaussian primitive coefficients", lineNumber);
- goto err_exit;
+ goto skip_section;
}
MoleculeAddGaussianPrimitiveCoefficients(mp, dbuf[0], dbuf[1], dbuf[2]);
if (--i == 0)
break;
if (sscanf(buf, "%6s %d %d", cbuf[0], &ibuf[0], &ibuf[1]) < 3) {
s_append_asprintf(errbuf, "line %d: the MO info cannot be correctly read", lineNumber);
- goto err_exit;
+ goto skip_section;
}
if (strcasecmp(cbuf[0], "RHF") == 0) {
ibuf[2] = 1;
ibuf[2] = 0;
} else {
s_append_asprintf(errbuf, "line %d: unknown HF type: %s", lineNumber, cbuf[0]);
- goto err_exit;
+ goto skip_section;
}
if (ibuf[0] < 0 || ibuf[1] < 0) {
s_append_asprintf(errbuf, "line %d: incorrect number of electrons", lineNumber);
- goto err_exit;
+ goto skip_section;
}
MoleculeSetMOInfo(mp, ibuf[2], ibuf[0], ibuf[1]);
}
} else if (strcmp(buf, "!:mo_coefficients") == 0) {
if (mp->bset == NULL || mp->bset->nshells == 0) {
s_append_asprintf(errbuf, "line %d: the :gaussian_primitive section must come before :mo_coefficients", lineNumber);
- goto err_exit;
+ goto skip_section;
}
/* Count the number of components */
dp = (Double *)malloc(sizeof(Double) * mp->bset->ncomps);
break;
if (sscanf(buf, "MO %d %lf", &ibuf[0], &dbuf[6]) < 2) {
s_append_asprintf(errbuf, "line %d: cannot read the MO index or energy", lineNumber);
- goto err_exit;
+ goto skip_section;
}
if (ibuf[0] != i) {
s_append_asprintf(errbuf, "line %d: the MO index (%d) must be in ascending order", lineNumber, ibuf[0]);
- goto err_exit;
+ goto skip_section;
}
i = 0;
while (ReadLine(buf, sizeof buf, fp, &lineNumber) > 0) {
i = MoleculeSetMOCoefficients(mp, ibuf[0], dbuf[6], mp->bset->ncomps, dp);
if (i != 0) {
s_append_asprintf(errbuf, "line %d: cannot set MO coefficients", lineNumber);
- goto err_exit;
+ goto skip_section;
}
i = ibuf[0] + 1; /* For next entry */
}
if (i == 0) {
if (sscanf(buf, "%d %d", &ibuf[0], &ibuf[1]) < 2) {
s_append_asprintf(errbuf, "line %d: the closed/visible flags cannot be read for graphic object", lineNumber);
- goto err_exit;
+ goto skip_section;
}
gp->closed = ibuf[0];
gp->visible = ibuf[1];
} else if (i == 1) {
if (sscanf(buf, "%lf %lf %lf %lf", &dbuf[0], &dbuf[1], &dbuf[2], &dbuf[3]) < 4) {
s_append_asprintf(errbuf, "line %d: the color cannot be read for graphic object", lineNumber);
- goto err_exit;
+ goto skip_section;
}
for (j = 0; j < 4; j++)
gp->rgba[j] = dbuf[j];
j = atoi(buf);
if (j < 0) {
s_append_asprintf(errbuf, "line %d: the number of control points must be non-negative", lineNumber);
- goto err_exit;
+ goto skip_section;
}
if (j > 0)
NewArray(&gp->points, &gp->npoints, sizeof(GLfloat) * 3, j);
} else if (i >= 3 && i < gp->npoints + 3) {
if (sscanf(buf, "%lf %lf %lf", &dbuf[0], &dbuf[1], &dbuf[2]) < 3) {
s_append_asprintf(errbuf, "line %d: the control point cannot be read for graphic object", lineNumber);
- goto err_exit;
+ goto skip_section;
}
j = (i - 3) * 3;
gp->points[j++] = dbuf[0];
j = atoi(buf);
if (j < 0) {
s_append_asprintf(errbuf, "line %d: the number of normals must be non-negative", lineNumber);
- goto err_exit;
+ goto skip_section;
}
if (j > 0)
NewArray(&gp->normals, &gp->nnormals, sizeof(GLfloat) * 3, j);
} else if (i >= gp->npoints + 4 && i < gp->npoints + gp->nnormals + 4) {
if (sscanf(buf, "%lf %lf %lf", &dbuf[0], &dbuf[1], &dbuf[2]) < 3) {
s_append_asprintf(errbuf, "line %d: the normal vector cannot be read for graphic object", lineNumber);
- goto err_exit;
+ goto skip_section;
}
j = (i - gp->npoints - 4) * 3;
gp->normals[j++] = dbuf[0];
goto redo;
}
continue;
+ } else if (strcmp(buf, "!:nbo") == 0) {
+ Int stringLen;
+ char *stringBuf, *returnString;
+ i = strlen(buf) + 1; /* Including \n */
+ NewArray(&stringBuf, &stringLen, sizeof(char), i + 1);
+ strcpy(stringBuf, buf);
+ strcat(stringBuf, "\n");
+ k = lineNumber;
+ while (ReadLine(buf, sizeof buf, fp, &lineNumber) > 0) {
+ /* The comment lines are _not_ skipped */
+ if (buf[0] == '\n')
+ break;
+ j = strlen(buf);
+ AssignArray(&stringBuf, &stringLen, sizeof(char), i + j, NULL);
+ strncpy(stringBuf + i, buf, j);
+ i += j;
+ }
+ if (MolActionCreateAndPerform(mp, SCRIPT_ACTION("si;s"),
+ "proc { |s,i| mbsfstring2nbo(s,i) }",
+ stringBuf, k, &returnString) != 0) {
+ s_append_asprintf(errbuf, "line %d: cannot call mbsfstring2nbo at line ", lineNumber);
+ goto skip_section;
+ } else if (returnString[0] != 0) {
+ s_append_asprintf(errbuf, "%s", returnString);
+ goto skip_section;
+ }
+ free(stringBuf);
+ continue;
} else if (strncmp(buf, "!:@", 3) == 0) {
/* Plug-in implemented in the ruby world */
Int stringLen;
"proc { |i| loadmbsf_plugin(i) rescue \"line #{i}: #{$i.to_s}\" }",
stringBuf, k, &returnString) != 0) {
s_append_asprintf(errbuf, "line %d: cannot invoke Ruby plugin", lineNumber);
- goto err_exit;
+ goto skip_section;
} else if (returnString[0] != 0) {
s_append_asprintf(errbuf, "%s", returnString);
- goto err_exit;
+ goto skip_section;
}
free(stringBuf);
continue;
}
/* Unknown sections are silently ignored */
+ skip_section:;
}
MoleculeCleanUpResidueTable(mp);
}
/* Get the shell information from the component index */
-/* The outLabel must have space for at least 23 non-Null characters */
+/* The outLabel must have space for at least 31 non-Null characters */
+/* See also: sub load_janpa_log in loadsave.rb */
int
-MoleculeGetGaussianComponentInfo(Molecule *mol, Int comp_idx, Int *outAtomIdx, char *outLabel, Int *outShellIdx)
+MoleculeGetGaussianComponentInfo(Molecule *mol, Int comp_idx, Int *outAtomIdx, char outLabel[32], Int *outShellIdx)
{
BasisSet *bset;
ShellInfo *shellp;
static const char *type_f = "xxxyyyzzzxxyxxzxyyyyzxzzyzzxyz";
static const char *type_f7[] = {"z3-zr2", "xz2-xr2", "yz2-yr2", "x2z-y2z", "xyz", "x3-xy2", "x2y-y3"};
static const char *type_g[] = {"x4", "y4", "z4", "x3y", "x3z", "xy3", "y3z", "xz3", "yz3", "x2y2", "x2z2", "y2z2", "x2yz", "xy2z", "xyz2"};
- static const char *type_g9[] = {"z4-z2r2+r4", "xz3-xzr2", "yz3-yzr2", "(x2-y2)(z2-r2)", "xyz2-xyr2", "x3z-xy2z", "x2yz-y3z", "x4-x2y2+y4", "x3y-xy3"};
- *outAtomIdx = shellp->a_idx;
+ static const char *type_g9[] = {"z4-z2r2+r4", "xz3-xzr2", "yz3-yzr2", "x2z2-y2z2", "xyz2-xyr2", "x3z-xy2z", "x2yz-y3z", "x4-x2y2+y4", "x3y-xy3"};
+ *outAtomIdx = shellp->a_idx;
*outShellIdx = si;
switch (shellp->sym) {
case kGTOType_S:
break;
case kGTOType_D5:
outLabel[0] = 'D';
- strcpy(outLabel + 1, type_d5[comp_idx]);
+ strncpy(outLabel + 1, type_d5[comp_idx], 30);
+ outLabel[31] = 0;
break;
case kGTOType_F:
outLabel[0] = 'F';
break;
case kGTOType_F7:
outLabel[0] = 'F';
- strcpy(outLabel + 1, type_f7[comp_idx]);
+ strncpy(outLabel + 1, type_f7[comp_idx], 30);
+ outLabel[31] = 0;
break;
case kGTOType_G:
outLabel[0] = 'G';
- strcpy(outLabel + 1, type_g[comp_idx]);
+ strncpy(outLabel + 1, type_g[comp_idx], 30);
+ outLabel[31] = 0;
break;
case kGTOType_G9:
outLabel[0] = 'G';
- strcpy(outLabel + 1, type_g9[comp_idx]);
+ strncpy(outLabel + 1, type_g9[comp_idx], 30);
+ outLabel[31] = 0;
break;
default:
return -3; /* Unsupported orbital type (internal error) */
}
+ if (shellp->add_exp > 0) {
+ /* Additional exponent (JANPA extension): like "s*r2", "dxx-yy*r4", etc. */
+ int len = strlen(outLabel);
+ if (len < 28) {
+ snprintf(outLabel + len, 32 - len, "*r%d", shellp->add_exp);
+ }
+ outLabel[31] = 0;
+ }
return 0;
}
}
ShellInfo *sp;
PrimInfo *pp;
fprintf(fp, "!:gaussian_primitives\n");
- fprintf(fp, "! sym nprims a_idx; A C Csp\n");
+ fprintf(fp, "! sym nprims a_idx [add_exp]; A C Csp\n");
for (i = 0, sp = mp->bset->shells; i < mp->bset->nshells; i++, sp++) {
switch (sp->sym) {
case kGTOType_S: p = "S"; break;
case kGTOType_G9: p = "G9"; break;
default: snprintf(bufs[0], 8, "X%d", sp->sym); p = bufs[0]; break;
}
- fprintf(fp, "%s %d %d\n", p, sp->nprim, sp->a_idx);
+ if (sp->add_exp == 0)
+ fprintf(fp, "%s %d %d\n", p, sp->nprim, sp->a_idx);
+ else
+ fprintf(fp, "%s %d %d %d\n", p, sp->nprim, sp->a_idx, sp->add_exp);
pp = mp->bset->priminfos + sp->p_idx;
for (j = 0; j < sp->nprim; j++, pp++) {
fprintf(fp, "%.18g %.18g %.18g\n", pp->A, pp->C, pp->Csp);
/* Plug-in in the Ruby world */
{
char *outMessage;
+ /* Save NBO information */
+ if (MolActionCreateAndPerform(mp, SCRIPT_ACTION(";s"),
+ "proc { nbo2msbfstring rescue \"Plug-in error: #{$!.to_s}\" }", &outMessage) == 0) {
+ if (strncmp(outMessage, "Plug-in error", 13) == 0) {
+ s_append_asprintf(errbuf, "%s", outMessage);
+ }
+ fputs(outMessage, fp);
+ free(outMessage);
+ }
+ /* Other Plug-in */
if (MolActionCreateAndPerform(mp, SCRIPT_ACTION(";s"),
"proc { savembsf_plugin rescue \"Plug-in error: #{$!.to_s}\" }", &outMessage) == 0) {
if (outMessage[0] != 0) {
- if (strncmp(outMessage, "Plug-in", 7) == 0) {
+ if (strncmp(outMessage, "Plug-in error", 13) == 0) {
s_append_asprintf(errbuf, "%s", outMessage);
} else {
fprintf(fp, "%s\n", outMessage);
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