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locsmith / xcamshift

xcamshift - a port of the camshift chemical shift force-field for xplor-nih
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chemical shifts for 1st and last atoms #66

Closed theokara closed 9 years ago

theokara commented 9 years ago

Chemical shift restraint files with restraints for the first and last atoms crash the force-field with

Traceback (most recent call last):
  File "pyEnsemblePot.pyx", line 83, in pyEnsemblePot.cy_call_calc_energy_and_derivs_maybe (pyEnsemblePot.cpp:2706)
    result[0] = self.calcEnergyAndDerivsMaybe4(<Py_ssize_t> derivList, <Py_ssize_t> esim, calcDerivs)
  File "/home/bstk/programs/xcamshift/xcamshift/xcamshift/src/xcamshift.py", line 4029, in calcEnergyAndDerivsMaybe4
    self._calc_derivs(int(derivListPtr), target_atom_ids)
  File "/home/bstk/programs/xcamshift/xcamshift/xcamshift/src/xcamshift.py", line 3965, in _calc_derivs
    self._calc_force_set(active_target_atom_ids, out_array, potentials)
  File "/home/bstk/programs/xcamshift/xcamshift/xcamshift/src/xcamshift.py", line 3760, in _calc_force_set
    self._calc_force_set_with_potentials(target_atom_ids, forces, potentials)
  File "/home/bstk/programs/xcamshift/xcamshift/xcamshift/src/xcamshift.py", line 3748, in _calc_force_set_with_potentials
    potential.calc_force_set(target_atom_ids,self._factors,forces)
  File "/home/bstk/programs/xcamshift/xcamshift/xcamshift/src/xcamshift.py", line 804, in calc_force_set
    components = self._get_components()
  File "/home/bstk/programs/xcamshift/xcamshift/xcamshift/src/xcamshift.py", line 2492, in _get_components
    native_coefficient_list = coefficient_list.get_native_components()
  File "/home/bstk/programs/xcamshift/xcamshift/xcamshift/src/component_list.py", line 213, in get_native_components
    self._native_components = self._build_native_components()
  File "/home/bstk/programs/xcamshift/xcamshift/xcamshift/src/component_list.py", line 193, in _build_native_components
    target_components =  self._prepare_component_list(self._components)
  File "/home/bstk/programs/xcamshift/xcamshift/xcamshift/src/component_list.py", line 189, in _prepare_component_list
    return self._preparer(components)
  File "/home/bstk/programs/xcamshift/xcamshift/xcamshift/src/xcamshift.py", line 2466, in coef_expander
    last_component_index  =  components[-1][0]
IndexError: list index out of range
list index out of range