atomes 1.1.14
atomes: an atomic scale modeling tool box
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Files | |
allocbonds.F90 | |
Memory allocation for bonding properties analysis. | |
allochem.F90 | |
Memory allocation for chemistry buffers. | |
allocmsd.F90 | |
Memory allocation for MSD analysis. | |
angles.F90 | |
Distribution of bond angles and dihedrals. | |
bonds.F90 | |
Bonding properties. | |
c3d.F90 | |
Write Chem3D atomic coordinates. | |
chains.F90 | |
Chain statistics. | |
chains_ogl.F90 | |
Send chain statistics data to C for OpenGL rendering. | |
chemistry.F90 | |
Basic chemistry analysis. | |
clean.F90 | |
Clean up Fortran90 data. | |
cqvf.F90 | |
q vectors selection for the reciprocal calculation of the S(k) | |
dmtx.F90 | |
Distance matrix calculation. | |
dvtb.F90 | |
Model expansion for algorithmic purposes. | |
escs.F90 | |
Edge and Corner sharing tetrahedra analysis. | |
fzbt.F90 | |
Partial structure factors: Faber-Ziman and Bathia-Thornton analysis. | |
gr.F90 | |
g(r) analysis: direct real space calculation | |
grfft.F90 | |
g(r) analysis: Fourier transform calculation | |
initchains.F90 | |
Initialize chain statistics. | |
initrings.F90 | |
Initialize ring statistics. | |
lattice.F90 | |
Lattice properties. | |
mendeleiev.F90 | |
Periodic table and diffraction data. | |
molecules.F90 | |
Fragment(s) and molecule(s) analysis. | |
msd.F90 | |
MSD analysis. | |
parameters.F90 | |
Global variable declarations. | |
pdb.F90 | |
Unused: read atomic coordinates in PDB format - old version. | |
prepdata.F90 | |
First level analysis of atomic coordinates. | |
resrings.F90 | |
Export results of ring and chain statistics to C. | |
rings-guttman.F90 | |
Guttman ring statistics. | |
rings-king.F90 | |
King ring statistics. | |
rings-primitive.F90 | |
Primitive and strong ring statistics. | |
rings_ogl.F90 | |
Send ring statistics data to C for OpenGL rendering. | |
sk.F90 | |
S(k) analysis: direct reciprocal space calculation. | |
spherical.F90 | |
Spherical harmonics analysis. | |
sq.F90 | |
S(q) analysis: Fourier transform calculation. | |
threads.F90 | |
OpenMP utility functions. | |
trj.F90 | |
Unused: read atomic coordinates in CPMD trajectory format - old version. | |
utils.F90 | |
Global function declarations. | |
vas.F90 | |
Unused: read atomic coordinates in VASP trajectory format - old version. | |
writedata.F90 | |
Export curve data using data received from C. | |
xyz.F90 | |
Write XYZ atomic coordinates. | |