Definition of the drive program output file formats.

Binary output for fingerprints

fplen (int) Length of each fingerprint
numfp (int) Number of structures (i.e. the number of fingerprints)
nparts (int) Number of parts of each fingerprint
fp1 (fplen*float) First fingerprint
fp2 (fplen*float) Next fingerprint
...
fp(numfp) (fplen*float) Last fingerprint

Binary output for distance matrix

nstruct (int) Number of structures
nstruct (int) Number of structures
distances (nstruct*nstruct*float) distance matrix by row

Binary output for sorted distances

ndist (int) Number of distances
distances (ndist*float) ascending sorted distances

Checkpoint file

Filename encodes the StepId:
FPP%010d.dat (positive StepId) FPN%010d.dat (negative StepId) The StepId absolute value goes in the ten digits zero padded field.

step (int) StepId value
fingerprint_total_length (unsigned int) Total length of the fingerprint
fingerprint_parts (unsigned int) Number of parts
fingerprint (float*fingerprint_total_length) The fingerprint proper