Python CustomGBForce.addParticle примеры использования

Пример #1

 def setParticleParameters(self, idx, params):
     params = copy.deepcopy(params)
     params[self.RADIUS_ARG_POSITION] = strip_unit(
         params[self.RADIUS_ARG_POSITION], u.nanometer) - self.OFFSET
     params[self.SCREEN_POSITION] *= params[self.RADIUS_ARG_POSITION]
     CustomGBForce.addParticle(self, params)
     return params

Пример #2

Файл: customgbforces.py Проект: PauloLira/openmm

 def setParticleParameters(self, idx, params):
     params = copy.deepcopy(params)
     params[self.RADIUS_ARG_POSITION] = strip_unit(params[self.RADIUS_ARG_POSITION], u.nanometer) - self.OFFSET
     params[self.SCREEN_POSITION] *= params[self.RADIUS_ARG_POSITION]
     CustomGBForce.addParticle(self, params)
     return params

Пример #3

 def _addParticles(self):
     for p in self.parameters:
         radIndex = self._radiusToIndex[p[self.RADIUS_ARG_POSITION]]
         CustomGBForce.addParticle(self, p + [radIndex])

Пример #4

 def _addParticles(self):
     for params in self.parameters:
         CustomGBForce.addParticle(self, params)

Пример #5

Файл: customgbforces.py Проект: andysim/openmm

 def _addParticles(self):
     for p in self.parameters:
         radIndex = self._radiusToIndex[p[self.RADIUS_ARG_POSITION]]
         CustomGBForce.addParticle(self, p + [radIndex])

Пример #6

Файл: customgbforces.py Проект: andysim/openmm

 def _addParticles(self):
     for params in self.parameters:
         CustomGBForce.addParticle(self, params)