DisconnectionDPS

disconnection_DPS is a hacked version of disconnection.f90 that can read in pathsample generated output files min.data, and ts.data. It also has the ability of producing postscripts with color. The disconnection programs are currently only compiled with the Portland Fortran compilers. The input parameters are read from a file called dinfo.

A Minimal example of dinfo

     delta   15
     first   -490.0
     levels  10
     minima  min.data
     ts      ts.data

delta - energy difference between levels

first - qualifies highest energy state

levels - specifies number energy levels

minima - file name of pathsample-style database file for minima. The first column must contain the energies; other columns are ignored.

ts - file name of pathsample-style database file for transition states. 1st column: ts energy, 2nd and 3rd columns ignored, 4 and 5 must contain the indices of the connected minima.

identify - branch endpoints are labled with the index of the minima. Maybe used in conjunction with pathsamples EXTRACTMIN keyword.

There are many other flags for centering the trunk, output files, output appearance.

The minima can be reorganized with manipulate.f90. Nodes are only moved horizontally. The minima can be coloured with the keyword TRMIN.

     TRMIN <n> <max> <file> <file>

From Vanessa, ' Label n different sections of the graph in colour as specified by the minima in each file, one file for each section. Each file is a list of numbers of minima, one per line as for PICK. max is the total number of minima, currently used for array allocation. Colours are chosen automatically to spread over a rainbow spectrum from red to purple) in the order the files are specified but colours can be specified individually at both COLOURMARKER in this file.

--User:mp466 15:15, 1 July 2008 (BST)