- Apr 19, 2013
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Gareth Tribello authored
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Gareth Tribello authored
Made .gitignore ignore regtests and src directories modules that are shipped separately to the plumed core
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Giovanni Bussi authored
Mac just works. Linux is case sensitive
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Giovanni Bussi authored
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Gareth Tribello authored
This is useful if you have some functionality in a base class that you want to remove in a derived class
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Gareth Tribello authored
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Gareth Tribello authored
This involved splitting the code for reading an argument list from the code for interpretting it, adding a function for reading the ARG argument from the pdb and interpretting things like ARG=d1.* to ActionWithArgument and adding a routine to PDB which allows you to replace the old ARG=d1.* with the newly interpretted ARG=d1.x,d1.y,d1.z
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Gareth Tribello authored
To get the forces on the vessels you now call getForcesOnVessels this returns a bool which tells you if you need to call ActionAtomistic::setAtomicForces or ActionWithArguments::addForcesToArguments. Separately numerical derivatives were a problem if you had an action that inherits from both ActionAtomistic and ActionWithArguments. This is now not a problem as you can, in a manner of speaking, specify where the atomic derivatives start when you call ActionAtomistic::calculateNumericalDerivativea (i.e. after the derivatives wrt to the Arguments )
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Gareth Tribello authored
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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
This is associated with the fix of VOLUME derivatives
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Giovanni Bussi authored
They were not implemented. A separate colvar (CELL) is coming soon
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Giovanni Bussi authored
Notice that now it is also possible to use VOLUME with NUMERICAL_DERIVATIVES (so as to debug). I tested with NPT and a box of water and seems to work correctly.
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Giovanni Bussi authored
(From Paolo Raiteri)
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- Apr 17, 2013
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Gareth Tribello authored
This bug only appears when you store information so for things like moments and proper multicolvar functions as opposed to Region, which is a fake multicolvar function
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Giovanni Bussi authored
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Giovanni Bussi authored
Thanks to Paolo Raiteri
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Giovanni Bussi authored
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Giovanni Bussi authored
Seems to work with a simple example. Use with care: not very tested yet!
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Giovanni Bussi authored
It is more flexible since it allows adding new files instead of just patching
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Giovanni Bussi authored
An MD engine could have no patch, and do everything with scripting
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Giovanni Bussi authored
Links to used modules are made automatically by Make. They should not be saved in the git repository. I think I already fixed this, but maybe it was not properly committed
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- Apr 16, 2013
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Giovanni Bussi authored
I converted from xyz to gro a regtest where boxes of different shapes were used. This is to verify that box reading (with --igro) and writing (with DUMPATOMS) is consistent.
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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
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Giovanni Bussi authored
If MOLINFO are available they are used in the resulting gro file. Filetype is detected automatically, but can be enforced. Atomnames are also written in xyz files.
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
ENDPLUMED was not correctly understood
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Giovanni Bussi authored
File was open in a manner that do not provide autobck
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- Apr 15, 2013
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Gareth Tribello authored
Now all multicolvars can have a central atom position and can be used in multicolvar functions. This makes the code a bit clearer. Also secondarystructure variables are now faster as much copying of derivatives is removed.
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- Apr 14, 2013
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Gareth Tribello authored
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- Apr 12, 2013
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Giovanni Bussi authored
Some files that are automatically generated were mistakenly added to git repository
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- Apr 11, 2013
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Giovanni Bussi authored
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- Apr 06, 2013
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Gareth Tribello authored
This makes these two classes slightly simpler. It also allows one to use MultiColvarFunctions on MultiColvarFunctions. We can thus do things like the value of the dot product of the q4 vector on a atom with the q4 vectors on the atoms in the first coordination sphere averaged over a subregion of the simulation box.
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Gareth Tribello authored
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