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Searched refs:get_value_variableXYZ (Results 1 – 19 of 19) sorted by relevance

/dports/science/gabedit/GabeditSrc251_300720/src/QChem/
H A DQChemMolecule.c109 *x = get_value_variableXYZ(GeomXYZ[i].X); in setXYZFromGeomXYZ()
113 *y = get_value_variableXYZ(GeomXYZ[i].Y); in setXYZFromGeomXYZ()
117 *z = get_value_variableXYZ(GeomXYZ[i].Z); in setXYZFromGeomXYZ()
/dports/science/gabedit/GabeditSrc251_300720/src/MPQC/
H A DMPQCMolecule.c114 *x = get_value_variableXYZ(GeomXYZ[i].X); in setXYZFromGeomXYZ()
118 *y = get_value_variableXYZ(GeomXYZ[i].Y); in setXYZFromGeomXYZ()
122 *z = get_value_variableXYZ(GeomXYZ[i].Z); in setXYZFromGeomXYZ()
/dports/science/gabedit/GabeditSrc251_300720/src/Gaussian/
H A DGaussian.c812 sprintf(X,"%0.10f",get_value_variableXYZ(GeomXYZ[i].X)); in GetInfoXYZ()
817 sprintf(Y,"%0.10f",get_value_variableXYZ(GeomXYZ[i].Y)); in GetInfoXYZ()
822 sprintf(Z,"%0.10f",get_value_variableXYZ(GeomXYZ[i].Z)); in GetInfoXYZ()
845 sprintf(X,"%0.10f",get_value_variableXYZ(GeomXYZ[i].X)); in GetInfoXYZ()
850 sprintf(Y,"%0.10f",get_value_variableXYZ(GeomXYZ[i].Y)); in GetInfoXYZ()
855 sprintf(Z,"%0.10f",get_value_variableXYZ(GeomXYZ[i].Z)); in GetInfoXYZ()
/dports/science/gabedit/GabeditSrc251_300720/src/DeMon/
H A DDeMonMolecule.c109 *x = get_value_variableXYZ(GeomXYZ[i].X); in setXYZFromGeomXYZ()
113 *y = get_value_variableXYZ(GeomXYZ[i].Y); in setXYZFromGeomXYZ()
117 *z = get_value_variableXYZ(GeomXYZ[i].Z); in setXYZFromGeomXYZ()
/dports/science/gabedit/GabeditSrc251_300720/src/Orca/
H A DOrcaMolecule.c109 *x = get_value_variableXYZ(GeomXYZ[i].X); in setXYZFromGeomXYZ()
113 *y = get_value_variableXYZ(GeomXYZ[i].Y); in setXYZFromGeomXYZ()
117 *z = get_value_variableXYZ(GeomXYZ[i].Z); in setXYZFromGeomXYZ()
/dports/science/gabedit/GabeditSrc251_300720/src/Psicode/
H A DPsicodeMolecule.c111 *x = get_value_variableXYZ(GeomXYZ[i].X); in setXYZFromGeomXYZ()
115 *y = get_value_variableXYZ(GeomXYZ[i].Y); in setXYZFromGeomXYZ()
119 *z = get_value_variableXYZ(GeomXYZ[i].Z); in setXYZFromGeomXYZ()
/dports/science/gabedit/GabeditSrc251_300720/src/Geometry/
H A DGeomXYZ.c2057 X = get_value_variableXYZ(GeomXYZ[i].X); in save_xyz_file()
2061 Y = get_value_variableXYZ(GeomXYZ[i].Y); in save_xyz_file()
2065 Z = get_value_variableXYZ(GeomXYZ[i].Z); in save_xyz_file()
2221 X = get_value_variableXYZ(GeomXYZ[i].X); in save_mol_file()
2225 Y = get_value_variableXYZ(GeomXYZ[i].Y); in save_mol_file()
2229 Z = get_value_variableXYZ(GeomXYZ[i].Z); in save_mol_file()
2331 X = get_value_variableXYZ(GeomXYZ[i].X); in save_mol2_file()
2335 Y = get_value_variableXYZ(GeomXYZ[i].Y); in save_mol2_file()
2339 Z = get_value_variableXYZ(GeomXYZ[i].Z); in save_mol2_file()
5130 X = get_value_variableXYZ(GeomXYZ[i].X); in save_pdb_file()
[all …]
H A DGeomConversion.c94 A.C[0] = get_value_variableXYZ(GeomXYZ[i].X); in get_coord_xyz_float()
98 A.C[1] = get_value_variableXYZ(GeomXYZ[i].Y); in get_coord_xyz_float()
102 A.C[2] = get_value_variableXYZ(GeomXYZ[i].Z); in get_coord_xyz_float()
H A DDrawGeomCairo.c7251 geometry[i].X = get_value_variableXYZ(GeomXYZ[i].X); in define_geometry_from_xyz()
7255 geometry[i].Y = get_value_variableXYZ(GeomXYZ[i].Y); in define_geometry_from_xyz()
7259 geometry[i].Z = get_value_variableXYZ(GeomXYZ[i].Z); in define_geometry_from_xyz()
H A DDrawGeomGL.c8234 geometry[i].X = get_value_variableXYZ(GeomXYZ[i].X); in define_geometry_from_xyz()
8238 geometry[i].Y = get_value_variableXYZ(GeomXYZ[i].Y); in define_geometry_from_xyz()
8242 geometry[i].Z = get_value_variableXYZ(GeomXYZ[i].Z); in define_geometry_from_xyz()
/dports/science/gabedit/GabeditSrc251_300720/src/NWChem/
H A DNWChemMolecule.c111 *x = get_value_variableXYZ(GeomXYZ[i].X); in setXYZFromGeomXYZ()
115 *y = get_value_variableXYZ(GeomXYZ[i].Y); in setXYZFromGeomXYZ()
119 *z = get_value_variableXYZ(GeomXYZ[i].Z); in setXYZFromGeomXYZ()
/dports/science/gabedit/GabeditSrc251_300720/src/Mopac/
H A DMopacMolecule.c127 *x = get_value_variableXYZ(GeomXYZ[i].X); in setXYZFromGeomXYZ()
131 *y = get_value_variableXYZ(GeomXYZ[i].Y); in setXYZFromGeomXYZ()
135 *z = get_value_variableXYZ(GeomXYZ[i].Z); in setXYZFromGeomXYZ()
229 sprintf(value,"%f ", get_value_variableXYZ(source)); in setValueVariableXYZ()
/dports/science/gabedit/GabeditSrc251_300720/src/SemiEmpirical/
H A DMoleculeSE.c421 if(!test(GeomXYZ[i].X)) x = get_value_variableXYZ(GeomXYZ[i].X); in createFromGeomXYZMoleculeSE()
423 if(!test(GeomXYZ[i].Y)) y = get_value_variableXYZ(GeomXYZ[i].Y); in createFromGeomXYZMoleculeSE()
425 if(!test(GeomXYZ[i].Z)) z = get_value_variableXYZ(GeomXYZ[i].Z); in createFromGeomXYZMoleculeSE()
H A DSemiEmpiricalDlg.c182 sprintf(value,"%f ", get_value_variableXYZ(source)); in setValueVariableXYZ()
1059 if(!test(GeomXYZ[i].X)) sprintf(X," %lf ", get_value_variableXYZ(GeomXYZ[i].X)); in runOneOrca()
1062 if(!test(GeomXYZ[i].Y)) sprintf(Y," %lf ", get_value_variableXYZ(GeomXYZ[i].Y)); in runOneOrca()
1065 if(!test(GeomXYZ[i].Z)) sprintf(Z," %lf ", get_value_variableXYZ(GeomXYZ[i].Z)); in runOneOrca()
/dports/science/gabedit/GabeditSrc251_300720/src/FireFly/
H A DFireFlyMolecule.c127 *x = get_value_variableXYZ(GeomXYZ[i].X); in setXYZFromGeomXYZ()
131 *y = get_value_variableXYZ(GeomXYZ[i].Y); in setXYZFromGeomXYZ()
135 *z = get_value_variableXYZ(GeomXYZ[i].Z); in setXYZFromGeomXYZ()
/dports/science/gabedit/GabeditSrc251_300720/src/Gamess/
H A DGamessMolecule.c126 *x = get_value_variableXYZ(GeomXYZ[i].X); in setXYZFromGeomXYZ()
130 *y = get_value_variableXYZ(GeomXYZ[i].Y); in setXYZFromGeomXYZ()
134 *z = get_value_variableXYZ(GeomXYZ[i].Z); in setXYZFromGeomXYZ()
/dports/science/gabedit/GabeditSrc251_300720/src/Utils/
H A DUtils.h90 gdouble get_value_variableXYZ(gchar *);
H A DUtils.c2091 gdouble get_value_variableXYZ(gchar *NameV) in get_value_variableXYZ() function
/dports/science/gabedit/GabeditSrc251_300720/src/Molcas/
H A DMolcasGateWay.c304 *x = get_value_variableXYZ(GeomXYZ[i].X); in setXYZFromGeomXYZ()
308 *y = get_value_variableXYZ(GeomXYZ[i].Y); in setXYZFromGeomXYZ()
312 *z = get_value_variableXYZ(GeomXYZ[i].Z); in setXYZFromGeomXYZ()