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atomes 1.2.1
atomes: an atomic scale modeling tool box
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atomes 1.2.1
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 | |
1.12.0