- Jul 04, 2011
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Jul 02, 2011
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Giovanni Bussi authored
Added full documentation for all directives. I also made some small fix to manuals
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Giovanni Bussi authored
There is a new method for colvars and function, enforceNumericalDerivatives(), which can be used in the constructor so as to enforce numerical derivatives. It should be added to complex colvars for which we do not want to implement numerical derivatives, or can be used at preliminary stage during CV implementation. I also added a check for colvar ENERGY, which cannot be done with numerical derivatives
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- Jun 30, 2011
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Giovanni Bussi authored
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Giovanni Bussi authored
I overloaded fopen and fclose inside an Action in such a manner that a list of open files is kept. This allows to flush them implicitely, without requiring people to write an explicit flush() method.
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Giovanni Bussi authored
I also upgraded the doxygen configuration files to 1.7.4 version
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Giovanni Bussi authored
for icc compiler
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Giovanni Bussi authored
Removed several not-necessary inclusions
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Giovanni Bussi authored
I added some stricter check for deallocations of Atoms::Request objects. I also removed the SIGMA keyword from Colvar (the right place would be in Value). Finally, I fixed some lines which were leading to apparent memory leakage with valgrind.
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Giovanni Bussi authored
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- Jun 29, 2011
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Gareth Tribello authored
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- Jun 28, 2011
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Giovanni Bussi authored
Implementation is rather general and allows one to use them not only for debugging but also for real calculation. A keyword NUMERICAL_DERIVATIVES can be used in directives such as COLVARs or FUNCTIONs, and automatically performs numerical derivatives instead of analytical ones. Moreover, I added a DUMPDERIVATIVES directive which prints on a file the derivatives of the (ARG) colvars. E.g.: DISTANCE LABEL=C1 ATOMS=0,1 COMPONENTS DISTANCE LABEL=C1n ATOMS=0,1 COMPONENTS NUMERICAL_DERIVATIVES DUMPDERIVATIVES ARG=C1,C1n FILE=derivC1 will define two CVs, with the same value, but one with analytical and the other with numerical derivatives, and will write two columns on file "derivC1" with the derivatives, which can be compared for debugging. BE CAREFUL: I did not test it with non-orthorombic cells, there may be problems in the virial components
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- Jun 23, 2011
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Giovanni Bussi authored
The previous fix for AIX breaks it on linux. I now use command_argument_counts() which apparently is the standard way
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- Jun 22, 2011
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Giovanni Bussi authored
Declaration of iargc Correct empty argument for cmd("init")
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- Jun 20, 2011
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Giovanni Bussi authored
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- Jun 19, 2011
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Giovanni Bussi authored
option --root was not working properly
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Giovanni Bussi authored
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Giovanni Bussi authored
I improved the way variable with forces acting on them are detected. This will be useful to better implement numerical derivatives
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Davide Branduardi authored
sadic attempt of using xcode
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- Jun 17, 2011
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Giovanni Bussi authored
Implementation of periodicity as we discussed at the meeting. In the constructor of a collective variable or function is it possible to declare, for each value, if it is periodic or not. E.g., torsions will be periodic, distances not. The difference between two values (hypothetically, a stored value and the present one) can than be computed automatically using a Value::difference() method. If difference() is called for undeclared values, an error is raised. Thus, functions of unpredictable periodicity (e.g. MATHEVAL) should allow the user to specify the periodicity (or the non-periodicity) in the input line. See how I implemented the setting of periodicity in the available Colvars. The syntax is a bit baroque (I will probably simplify it), but it seems to work. I also added a check on the fact that two labels can not be equal.
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Giovanni Bussi authored
to retrieve the label and the set of dependencies
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Giovanni Bussi authored
removed unused method and other clenup
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Giovanni Bussi authored
Small inconsistency in usage of setValue removed
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- Jun 16, 2011
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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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Max Bonomi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
I removed some unused methods to manipulate atoms
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Giovanni Bussi authored
I removed the claim that I am the only author and cleaned a bit the introduction
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Giovanni Bussi authored
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Giovanni Bussi authored
This is the draft version that I prepared and that we will use as a starting point. Still it is a bit dirty, and I will try to improve documentation and delete unused routines
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- Apr 06, 2011
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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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