- Jul 05, 2012
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Gareth Tribello authored
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Gareth Tribello authored
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Gareth Tribello authored
the header files for these abstract base classes
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Gareth Tribello authored
you an error as <label> is not a valid html tag
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Gareth Tribello authored
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Gareth Tribello authored
Doxygen groups
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Giovanni Bussi authored
I think this could allow us eliminating the DEVELDOC preprocessor.
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
The "before" vector was private and not used anywhere. Now it is only possible to know on which Actions this Action depends and not the opposite (which Actions are dependent on this).
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Gareth Tribello authored
to do with assembla
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- Jul 04, 2012
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Giovanni Bussi authored
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Giovanni Bussi authored
Now the FILE descriptors in and out are properly used
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
Conversion is done with trivial int operations, avoiding sprintf() and sscanf()
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Giovanni Bussi authored
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- Jun 28, 2012
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Gareth Aneurin Tribello authored
switching functions for the various contacts. Also made the output prettier.
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- Jun 27, 2012
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Gareth Aneurin Tribello authored
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- Jun 26, 2012
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Gareth Tribello authored
you try to do this.
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Gareth Tribello authored
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Gareth Tribello authored
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Gareth Tribello authored
fields and the various functions of the distribution of whatever the collective variables are
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Gareth Tribello authored
the WITHIN keyword range as well as the number of colvars within a given range.
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Gareth Tribello authored
The point in CV space can be specified using a pdb file, hence the changes to Action, Value, etc - all these changes are all so that you can calculate CVs from a pdb input file. Whilst I was messing about I noticed a potential problem with natural units and input pdb files. As we are in natural units there is no way of knowing how to convert the pdb from angstroms (unit in pdb) to the natural length unit. For these reasons I assume that when one is in natural units pdb input files are also in natural units, this required changes in ColvarRMSD and my new ColvarTarget routine as well as a small change in Atom.h.
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- Jun 25, 2012
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Carlo Camilloni authored
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Gareth Tribello authored
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Gareth Tribello authored
Added funcitonality so that one can restart field cv calculations Added field cvs for contact maps
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- Jun 06, 2012
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Giovanni Bussi authored
I tried to remove a lot of includes using forward declarations
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Giovanni Bussi authored
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Giovanni Bussi authored
Changed the name of the method which sets to zero the elements of a Vector or Tensor. The name clear() was ambiguous as for STL containers the clear() method also deallocates data.
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- Jun 04, 2012
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Giovanni Bussi authored
Now it is possible to spread a single, long option on multiple line using parenthesis. E.g. group: … GROUP ATOMS=( 10 20 30 50-100 110 200 ) … Notice however that one still needs to use triple dot to mark continued lines.
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- Jun 01, 2012
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Giovanni Bussi authored
Due to default values in flag, it makes no sense to have a flag with default value "true". I thus removed PBC from the keywords for colvars. Now they are default on and can only be switched off (with NOPBC).
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Giovanni Bussi authored
Another out-of-array bug. This is tricky: if an array could be empty, do not use &buffer[0] as it might trigger an out-of-bound error.
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Gareth Tribello authored
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Giovanni Bussi authored
It was triggering the boundary checking (fortunately on linux -D_GLIBCXX_DEBUG works!).
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Gareth Tribello authored
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Gareth Tribello authored
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Giovanni Bussi authored
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