- Feb 10, 2012
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Gareth Tribello authored
ARG is just a compulsory keyword and not an input keyword
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Gareth Tribello authored
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Gareth Tribello authored
that appear in the manual. I think this makes the manual clearer
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Gareth Tribello authored
more specific in the documentation as to what precisely it is doing.
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Gareth Tribello authored
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Gareth Tribello authored
I had to split BiasWalls into two separate files for upper and lower walls
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Gareth Tribello authored
this about
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Gareth Tribello authored
some of the English and in some cases writing new documentation. Also sorted a number of issues that arise because of the awkward formatting that is Doxygen requires
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Gareth Tribello authored
action in html. Fixed it so that the output of html also works for keywords that don't take any input (for instance SetupUnits)
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Gareth Tribello authored
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Gareth Tribello authored
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Giovanni Bussi authored
should not call the Action::registerKeyword stuff. Indeed, since we stay on multiple inheritance, Action the keywords should be added by the daughter classes
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Giovanni Bussi authored
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Giovanni Bussi authored
Added keyword registering functions to Action, ActionWithValue, ActionWithArguments and ActionSetup. Also added variables so that the keyword list can be passed to the Actions (merged from gat2-reorder branch) Added keyword registering to all the action classes listed below (merged from gat2-reorder branch) Added register keywords functions to all the classes below (merged from gat2-reorder branch) Fixed the registerKeywords routines in the committed subroutines Made sure colvar is adding keywords for numerical derivatives Oops... genericDebug should register keywords for action pilot. It does now Added keyword registering for moving restraint Added keyword registering for NATURAL keyword COMPONENTS should have been registered as a flag and not an optional oops
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Giovanni Bussi authored
no instances of this class are created anywhere (merged from gat2-reorder branch) fixed buggy loop in Keywords remove Sorted out html alignment for keywords stuff.
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Giovanni Bussi authored
I tried to simplify the Kearsley routines so as to take advantage of Vector and Vector4d classes. I just did a scan of the file trying to replace arrays consistently. It passes the regtets, so I think there is no problem, and it runs at the same speed.
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Giovanni Bussi authored
modulo(v), equivalent to v.modulo() and modulo2(v), equivalent to v.modulo2(). They allow for syntax like modulo(v1+v2);
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Giovanni Bussi authored
for a mistake I used physical copies instead of links on some regtests
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Giovanni Bussi authored
I also updated the regtest and added a further case to it
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Giovanni Bussi authored
In particular, I think there is some problem in the "fast" algorithm.
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Giovanni Bussi authored
It tests different choices regarding SIMPLE/OPTIMAL and regarding weights
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- Feb 09, 2012
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Giovanni Bussi authored
This is just to debug functions with change their argument list on the fly
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Giovanni Bussi authored
To have it working I also had to update simplemd.f90 so as to pass engconf to plumed
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Giovanni Bussi authored
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Gareth Tribello authored
dipole to test the readin
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- Feb 06, 2012
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Giovanni Bussi authored
It allows to declare vectors (tensors) of arbitrary size N (NxM). The difference wrt Matrix and std::vector is that dimensions should be declared at compilation time. This allows to save the storage of extra information (useful for small 3 or 3x3 objects) and to optimize the code. To improve the performance, I used a single n*m array for Tensors (instead of a [n][m] array). However, the external interface is untouched. Finally, I defined some typedefs to simplify usage: Vector (for 3d, so as to maintain compatibility with the rest of plumed) Tensor (for 3x3d, so as to maintain compatibility with the rest of plumed) From the tests that I performed, there is no visible overhead when compared with the older (fixed 3 or 3x3) vector/tensor.
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Giovanni Bussi authored
inline function used before definition
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Giovanni Bussi authored
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Giovanni Bussi authored
Both file "forces" and "FORCES" were written, causing a stupid problem on the mac. Moved "FORCES" to "ff" and added it to the regtest. Probably we should better handle these cases and give an error...
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Giovanni Bussi authored
Weights (align/displace) where set to zero. Now they are set to one.
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Giovanni Bussi authored
I cannot understand why, but apparently there was a micture of COLVAR and forces in the forces.reference file... Fixed now.
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Giovanni Bussi authored
I had a problem with regtest rt6, probably due to numerical errors on numerical derivatives. I added the possibility of specifying the format in DUMPDERIVATIVES so that we can print just a few digits in the regtests. As a default, I leave the "accurate" choice %15.10f.
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- Feb 03, 2012
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Gareth Tribello authored
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Gareth Tribello authored
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Gareth Tribello authored
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Gareth Tribello authored
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Gareth Tribello authored
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Gareth Tribello authored
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Gareth Tribello authored
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Gareth Tribello authored
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