this is usually not important, but for the case (like with
metainference) in which you have a bias that is applied on
a large number of arguments, then it was getting very slow

Since the pointer should be not null, the new name makes more sense

Defining a capitalized enum was useless in the end. I now use
cmd_string
as the name of the enum, where string is the string for the
cmd interpreter

map is now a global static object

Enum list and word map are now generated with a script.

To add a new command it is sufficient to add a case command as:

case PIPPO: // cmd pippo

It is related to #182, though I let the issue open since I think
we should automatize also the cmd documentation.

Allow for splitting of performCalc() into
performCalcNoUpdate() and update()

This makes it possible to call performCalc() multiple times per step

Before this fix, using cmd() with an erroneous string was triggering
no error. Now this is fixed.

Notice that this is an old bug (introduced in 0a46f15d).
It should be harmless when using MD codes with proper interfaces,
but could be very dangerous if there is a typo in a cmd string.

Before this fix, using cmd() with an erroneous string was triggering
no error. Now this is fixed.

Notice that this is an old bug (introduced in 0a46f15d).
It should be harmless when using MD codes with proper interfaces.

Allows to feed plumed with a single input line directly
from the MD code.

[makedoc]

I added the possibility to personalize charge and mass units
in the same way as length, energy, and time units were treated so far.

Notice that since two new cmd() strings have been added to set
units from an MD code, it is necessary to increase the API version
to 4.

I also added the appropriate developer documentation.

Fixes #179

Add a UPDATE_IF keyword. This keyword start a block
that is conditionally updated depending on the value
of its ARGuments.

Closes #38

This should allow for an easy implementation of UPDATE_IF

[makedoc]

an INCLUDE, i cannot figure out if there was a reason for that

Added a new cmd "setRestart" that allow setting restart
from MD engine.

This setting can be overridden by PLUMED using:
RESTART
or
RESTART OFF
to respectively switch on or off restart from PLUMED input.

Notice that this would break compatibility in the sense that
it would turn on restart automatically without the user
specifying it.

I increased the APIversion to 3 so that MD engines can
check if PLUMED support this keyword before using it.

This fixes #100

In fortran counting starts at 1 whereas in c counting starts at
zero. I have thus modified the passing of gatindices so that if you
pass from fortran you can subtract one from the index

When specified, the update() method is only invoked
within this time range. This allows to perform some tasks
in a single simulation, e.g.:
Equilibration + Metadynamics + umbrella sampling refinement
with analysis of the last part only.

Currently this is an optional flag for all the actions.
I am not sure this is a good idea (currently update() method
is only used in some ActionPilot), since this will make
the keyword appear in every manual page.
However, since the update method is in principle available on all
the actions I preferred to add these keywords everywhere.

Fixes #65

Now also looks for env vars:
PLUMED_NUM_THREADS
PLUMED_CACHELINE_SIZE

(cherry picked from commit 9c8bb507446521ff03b4e6581a99c6d183a2ab54)

Conflicts:
	src/core/Atoms.cpp

Work is correctly computed for METAD and MOVINGRESTRAINT, and subtracted
to the effective energy drift

(cherry picked from commit b450f1525a218e8181f3933779bb17e550384f61)

Conflicts:
	src/bias/MetaD.cpp

I added the possibility to pass kbT from gromacs to plumed.
To allow compatibility between old and new versions, I used the API
number. Namely: gromacs checks that plumed API>1; if so, pass the
temperature.

KbT is only used in METAD so far (not in HISTOGRAM)

Addresses #35

This is the parsing I showed you in belfast

Two bugs where there:
1. It was only working with double precision MD codes
2. It was returning energy in PLUMED units and not in MD ones

Both are fixed now

Mode is redundant since:
* read or write can be decided depending if file is IFile or OFile
* append/non-append is decided based on RESTART option

Plumed paper has now a volume and page

Fixes #55

when a domain of domain decomposition is empty.

Check for NULL pointers is postponed to class Atoms and is done only if
there are local atoms. This fixes the case where GROMACS put zero atoms in
 a processor and assign a NULL pointer to positions