| /dports/science/gabedit/GabeditSrc251_300720/src/Geometry/ |
| H A D | GeomZmatrix.c | 380 nb = atoi(Geom[i].NAngle)-1; in get_distance_zmatrix()
593 nb = atoi(Geom[i].NAngle)-1; in get_angle_zmatrix()
798 nb = atoi(Geom[i].NAngle)-1; in get_dihedral_zmatrix()
1026 NSA[2] = atoi(Geom[Nc].NAngle); in selectedCell()
1259 NR = atoi(Geom[Nc].NAngle); in editedGeom()
1270 ND = atoi(Geom[Nc].NAngle); in editedGeom()
1340 if(Geom[Nc].NAngle) g_free(Geom[Nc].NAngle); in editedGeom()
1383 if(Geom[Nc].NAngle) g_free(Geom[Nc].NAngle); in editedGeom()
1430 if(Geom[Nc].NAngle) g_free(Geom[Nc].NAngle); in editedGeom()
1919 if(Geomtemp[i].NAngle) in FreeGeom()
[all …]
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| H A D | GeomGlobal.h | 51 gchar *NAngle; member
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| H A D | GeomConversion.c | 559 if( atoi (Geom[2].NAngle) == 2 ) in zmat_to_xyz()
601 nb = atoi(Geom[i].NAngle)-1; in zmat_to_xyz()
785 Geomtemp[i].NAngle = NULL; in xyz_to_zmat()
851 Geomtemp[2].NAngle = g_strdup_printf("%d",1); in xyz_to_zmat()
879 Geomtemp[i].NAngle = g_strdup_printf("%d",i-1); in xyz_to_zmat()
1548 Geomtemp[i].NAngle = NULL; in xyz_to_zmat_using_connections()
1599 Geomtemp[2].NAngle = g_strdup_printf("%d",IgpZ+1); in xyz_to_zmat_using_connections()
1627 Geomtemp[i].NAngle = g_strdup_printf("%d",IgpZ+1); in xyz_to_zmat_using_connections()
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| H A D | DrawGeomCairo.c | 7372 if( atoi (Geom[2].NAngle) == 2 ) in define_geometry_from_zmat()
7403 nb = atoi(Geom[i].NAngle)-1; in define_geometry_from_zmat()
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| H A D | DrawGeomGL.c | 8355 if( atoi (Geom[2].NAngle) == 2 ) in define_geometry_from_zmat()
8386 nb = atoi(Geom[i].NAngle)-1; in define_geometry_from_zmat()
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| /dports/science/gabedit/GabeditSrc251_300720/src/Orca/ |
| H A D | OrcaMolecule.c | 340 Geom[i].NR, Geom[i].NAngle, Geom[i].NDihedral, in putOrcaMoleculeInTextEditor()
355 Geom[i].NR, Geom[i].NAngle, "0", in putOrcaMoleculeInTextEditor()
410 atoi(Geom[i].NAngle)-1, in putOrcaMoleculeInTextEditor()
418 atoi(Geom[i].NAngle)-1, in putOrcaMoleculeInTextEditor()
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| /dports/science/gabedit/GabeditSrc251_300720/src/Mopac/ |
| H A D | MopacMolecule.c | 322 sprintf(con,"%s %s %s", Geom[i].NR, Geom[i].NAngle, Geom[i].NDihedral); in putMopacMoleculeInTextEditor()
350 sprintf(con,"%s %s %s", Geom[i].NR, Geom[i].NAngle, "0"); in putMopacMoleculeInTextEditor()
796 gint c = atoi(Geom[a].NAngle)-1; in setComboReactionPathAtoms()
810 gint c = atoi(Geom[a].NAngle)-1; in setComboReactionPathAtoms()
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| /dports/science/gabedit/GabeditSrc251_300720/src/QChem/ |
| H A D | QChemMolecule.c | 291 Geom[i].NAngle,Geom[i].Angle, in putQChemMoleculeInTextEditor()
301 Geom[i].NAngle,Geom[i].Angle in putQChemMoleculeInTextEditor()
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| /dports/science/gabedit/GabeditSrc251_300720/src/FireFly/ |
| H A D | FireFlyMolecule.c | 467 sprintf(buffer,"2,%d,%s,%s, ",i+1,Geom[i].NR,Geom[i].NAngle); in putFireFlyMoleculeZMatInTextEditor()
479 sprintf(buffer,"3,%d,%s,%s,%s, ",i+1,Geom[i].NR,Geom[i].NAngle,Geom[i].NDihedral); in putFireFlyMoleculeZMatInTextEditor()
727 Geom[i].NAngle,Geom[i].Angle, in putFireFlyMoleculeInTextEditor()
737 Geom[i].NAngle,Geom[i].Angle in putFireFlyMoleculeInTextEditor()
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| /dports/science/gabedit/GabeditSrc251_300720/src/Gamess/ |
| H A D | GamessMolecule.c | 411 sprintf(buffer,"2,%d,%s,%s, ",i+1,Geom[i].NR,Geom[i].NAngle); in putGamessMoleculeZMatInTextEditor()
423 sprintf(buffer,"3,%d,%s,%s,%s, ",i+1,Geom[i].NR,Geom[i].NAngle,Geom[i].NDihedral); in putGamessMoleculeZMatInTextEditor()
671 Geom[i].NAngle,Geom[i].Angle, in putGamessMoleculeInTextEditor()
681 Geom[i].NAngle,Geom[i].Angle in putGamessMoleculeInTextEditor()
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| /dports/science/gabedit/GabeditSrc251_300720/src/DeMon/ |
| H A D | DeMonMolecule.c | 352 Geom[i].NAngle, A, in putDeMonMoleculeInTextEditor()
367 Geom[i].NAngle, A in putDeMonMoleculeInTextEditor()
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| /dports/science/gabedit/GabeditSrc251_300720/src/Molcas/ |
| H A D | MolcasGateWay.c | 1707 k = atoi(Geom[i].NAngle)-1; in putVariableConstantsZMatInTextEditor()
1738 k = atoi(Geom[i].NAngle)-1; in putVariableConstantsZMatInTextEditor()
1775 k = atoi(Geom[i].NAngle)-1; in putVariableConstantsZMatInTextEditor()
1830 line=g_strdup_printf("%s\t%s\t%f",line,Geom[i].NAngle,getV(Geom[i].Angle)); in putMoleculeZMatBasisInTextEditor()
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| /dports/science/gabedit/GabeditSrc251_300720/src/Psicode/ |
| H A D | PsicodeMolecule.c | 400 …if(Geom[i].Nentry>NUMBER_ENTRY_R) line=g_strdup_printf("%s\t%s\t%s",line,Geom[i].NAngle,Geom[i].An… in putPsicodeMoleculeInTextEditor()
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| /dports/science/gabedit/GabeditSrc251_300720/src/NWChem/ |
| H A D | NWChemMolecule.c | 404 …if(Geom[i].Nentry>NUMBER_ENTRY_R) line=g_strdup_printf("%s\t%s\t%s",line,Geom[i].NAngle,Geom[i].An… in putNWChemMoleculeInTextEditor()
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| /dports/science/gabedit/GabeditSrc251_300720/src/Molpro/ |
| H A D | Molpro.c | 488 line=g_strdup_printf("%s, %s, %s",line,Geom[i].NAngle,Geom[i].Angle); in GetInfoZmatrix()
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| /dports/science/gabedit/GabeditSrc251_300720/src/SemiEmpirical/ |
| H A D | SemiEmpiricalDlg.c | 273 sprintf(con,"%s %s %s", Geom[i].NR, Geom[i].NAngle, Geom[i].NDihedral); in putMopacMoleculeInFile()
301 sprintf(con,"%s %s %s", Geom[i].NR, Geom[i].NAngle, "0"); in putMopacMoleculeInFile()
1129 Geom[i].NAngle, in runOneOrca()
1154 Geom[i].NAngle, in runOneOrca()
1219 atoi(Geom[i].NAngle)-1, in runOneOrca()
1226 atoi(Geom[i].NAngle)-1, in runOneOrca()
2421 gint c = atoi(Geom[a].NAngle)-1; in setComboReactionPathAtoms()
2435 gint c = atoi(Geom[a].NAngle)-1; in setComboReactionPathAtoms()
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| /dports/science/gabedit/GabeditSrc251_300720/src/Gaussian/ |
| H A D | Gaussian.c | 733 line=g_strdup_printf("%s\t%s\t%s",line,Geom[i].NAngle,Geom[i].Angle); in GetInfoZMatrix()
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