- Nov 28, 2012
-
-
Giovanni Bussi authored
-
- Nov 13, 2012
-
-
davidebr authored
-
- Jul 20, 2012
-
-
Giovanni Bussi authored
as suggested by Gareth
-
- Jul 19, 2012
-
-
Giovanni Bussi authored
I added a PEOPLE file containing list of authors and a script (src/header.sh) which applies the Licence to all the source files. It can be applies multiple times (it automatically deletes the present header and replace it with the new one). Thus, to change the header, edit header.sh and execute it.
-
- Jul 14, 2012
-
-
davidebr authored
Now the input can be RMSD REFERENCE=frame_1.dat TYPE=OPTIMAL SQUARED this is usefult to reproduce initial path cv behaviour without passing through an additional function
-
- Jul 12, 2012
-
-
Gareth Tribello authored
in terms of the residues for the chains for which one wishes to calculate the distances from the alpha helical secondary structure. For these reasons I had to adjust the PDB parser so that it reads in atom symbol, resdiue and chainID data. I then I have an ActionSetup class (MolInfo) that can read and store the data on the various chains inside the pdb file. I have that you can calculate the distances from the secondary structure using either DRMSD (like plumed 1.0) or using Davide's RMSD class. This required a very small change to Davide's RMSD class.
-
- May 04, 2012
-
-
Giovanni Bussi authored
Many checks on size() transformed in checks on empty() (suggested by cppcheck)
-
- Jan 11, 2012
-
-
Giovanni Bussi authored
Mostly unused variables, implicit conversions, etc
-
- Jan 09, 2012
-
-
Giovanni Bussi authored
I tried to also add error messages, at least when I knew the meaning of the assertion...
-
Giovanni Bussi authored
I eliminated some compilation dependencies among header files.
-
Giovanni Bussi authored
I think that "FromPDB" is implicit in the fact that the first argument is of type PDB)
-
- Jan 05, 2012
-
-
davidebr authored
Now should be really working! Remember: good dinner+beer help a lot!
-
- Jan 04, 2012
- Jan 03, 2012
-
-
davidebr authored
Initial seed for weighted alignment. Need further debug.
-
- Jan 02, 2012
-
-
Giovanni Bussi authored
I removed scale method from Vector. I think it is more readable to use the *= operator.
-
- Dec 30, 2011
-
-
davidebr authored
-
- Dec 21, 2011
-
-
Giovanni Bussi authored
-
Giovanni Bussi authored
So that the enum is hidden inside the RMSD class and syntax is more consistent with other classes
-
davidebr authored
-
- Jul 13, 2011
-
-
Giovanni Bussi authored
Still it is only the RMSD *without* best alignment
-