~sfiorucci/ptools/test

~sfiorucci/ptools/test_seb » Changes from revision 438

From Revision 68 to 49

Rev	Summary	Authors	Date
68	Directory for Attract with python Directory for Attract with python	saladin	17 years ago
67	+ fixed incomplete last commit + fixed incomplete last commit	saladin	17 years ago
66	* WritePDB: now prints extra atoms informations * WritePDB: now prints extra atoms informations * Added AttractEuler function for python * Added method to get minimizer results from Lbfgs object	saladin	17 years ago
65	* new import of the l-bfgs minimizer, with or without bounds * new import of the l-bfgs minimizer, with or without bounds * manual modifications to _ptools.cpp boost::python interface for using virtual methods in python - Will need some code cleaning.	saladin	17 years ago
64	* added bastypes.h : we will define here trivial but importa... * added bastypes.h : we will define here trivial but important typedefs. For example "typedef std::vector<double> Vdouble;". This will allow usage of bond-checking vectors of double for debug with only one line of code... * Lbfgs and Forcefield now communicates with Vdouble (std::vector<double>) instead of double. Will provide better security and flexibility with no speed issue. Added Pairlist object for protein-protein interactions. - Python bindings of Lbfgs/Forcefield still not fully works.	saladin	17 years ago
63	Now a single minimization can be done in C++ only with 2 Rig... Now a single minimization can be done in C++ only with 2 Rigidbody and Attract forcefield. * added L-BFGS minimizer interface. * added driver{1-3}.f which are good examples for L-BGFS * SConstruct could now generate a static library for C++ - Python interface not complete for the new classes	saladin	17 years ago
62	* Added Fortran 77 L-BFGS minimizer (with little modificatio... * Added Fortran 77 L-BFGS minimizer (with little modifications)	saladin	17 years ago
61	* working implementation for AttractForceField (LennardJones... * working implementation for AttractForceField (LennardJones() and Electrostatic() ). BUT ITS API MAY CHANGE VERY SOON. * removed boot::shared_ptr unused #include file * other changes I forgot to mention (see diff for more informations...)	saladin	17 years ago
60	python is great ! python is great !	saladin	17 years ago
59	* FindCenter is now qualified as const method * FindCenter is now qualified as const method	saladin	17 years ago
58	* new "Extra" field for Atom type * new "Extra" field for Atom type * ReadPDB reads this new field (but WritePDB doesn't write it) * one more Rigidbody's constructor (to create the object and read the pdb in one line) ForceField and python wrapped functions are coming soon...	saladin	17 years ago
57	code cleaning code cleaning	saladin	17 years ago
56	* ptools as python module will now be called via ptools.py. * ptools as python module will now be called via ptools.py. This will allow rapid prototyping of new classes or methods.	saladin	17 years ago
55	minor correction minor correction	saladin	17 years ago
54	* added ABrotate as a member function of Rigidbody (easier t... * added ABrotate as a member function of Rigidbody (easier to use!)	saladin	17 years ago
53	* added (untested) Atom::ToPdbString() method to format atom * added (untested) Atom::ToPdbString() method to format atom properties and coordinates like a real pdb line	saladin	17 years ago
52	* corrected potential segfault in ABrotate when Rigidbody ob... * corrected potential segfault in ABrotate when Rigidbody objects source and result differs * code reformating with astyle	saladin	17 years ago
51	Atom.Print() --> Atom.ToString() Atom.Print() --> Atom.ToString()	saladin	17 years ago
50	code cleaning code cleaning	saladin	17 years ago
49	Add documentation Add documentation Add operator+ and operator= for Rigidbody (to be tested !!)	poulain	17 years ago