Class Summary | |
---|---|
AdfReader | A reader for ADF output. |
CsfReader | CSF file reader based on CIF idea -- fluid property fields. note that, like CIF, the order of fields is totally unpredictable in addition, ID numbers are not sequential, requiring atomNames first crack at this 2006/04/13 added DGAUSS, MOPAC, EHT orbital/basis reading 2007/04/09 streamlined CSF dataset reading capabilities 2007/04/09 |
CubeReader | Gaussian cube file format http://www.cup.uni-muenchen.de/oc/zipse/lv18099/orb_MOLDEN.html this is good because it is source code http://ftp.ccl.net/cca/software/SOURCES/C/scarecrow/gcube2plt.c http://www.nersc.gov/nusers/resources/software/apps/chemistry/gaussian/g98/00000430.htm distances are in Bohrs because we are reading Gaussian cube OUTPUT files not Gaussian cube INPUT files. |
FoldingXyzReader | This reader is for current.xyz files generated by Folding@Home project (see http://folding.stanford.edu) I have not found a precise description of the file format. |
GamessReader | |
GamessUKReader | |
GamessUSReader | |
GaussianReader | Reader for Gaussian 94/98/03 output files. |
GhemicalMMReader | Reads Ghemical ( http://www.uku.fi/~thassine/ghemical) molecular mechanics (*.mm1gp) files. |
HinReader |
Support for .hin, HyperChem's native file format.
http://www.hyper.com
Record format is:
atom 1 - C ** - -0.06040 0.00000 0.00000 0.00000 3 2 a 6 a 38 s
...
atom 67 - H ** - 0.17710 -7.10260 -3.74840 2.24660 1 34 s
endmol 1
interesting fields are partialCharge, x, y, z, bondCountbonds are atom number and s/d/t/a for single/double/triple/aromatic |
JaguarReader | Jaguar reader tested for the two samples files in CVS. |
JmeReader | |
Mol2Reader | A minimal multi-file reader for TRIPOS SYBYL mol2 files. |
MoldenReader | A molecular structure and orbital reader for MolDen files. |
MopacData | |
MopacDataReader | |
MopacGraphfReader | Reads Mopac 2007 GRAPHF output files |
MopacReader | Reads Mopac 93, 97 or 2002 output files, but was tested only for Mopac 93 files yet. |
NWChemReader | A reader for NWChem 4.6 NWChem is a quantum chemistry program developed at Pacific Northwest National Laboratory. |
OdysseyReader | |
OdysseyXMLReader | |
PqrReader | PQR file reader. |
PsiReader | Reader for Psi3 output files. |
QchemReader |
A reader for Q-Chem 2.1
Q-Chem is a quantum chemistry program developed
by Q-Chem, Inc. (http://www.q-chem.com/)
Molecular coordinates and normal coordinates of vibrations are read. |
ShelxReader | A reader for SHELX output (RES) files. |
SpartanArchive | |
SpartanReader | |
SpartanSmolReader | |
V3000Reader | A reader for MDL V3000 files |
WebMOReader | A molecular orbital reader for WebMO files. |