本文整理汇总了Python中data_store.Relax_data_store.model方法的典型用法代码示例。如果您正苦于以下问题：Python Relax_data_store.model方法的具体用法？Python Relax_data_store.model怎么用？Python Relax_data_store.model使用的例子？那么恭喜您, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类data_store.Relax_data_store的用法示例。
在下文中一共展示了Relax_data_store.model方法的2个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的Python代码示例。
示例1: values
# 需要导入模块: from data_store import Relax_data_store [as 别名]
# 或者: from data_store.Relax_data_store import model [as 别名]
# Set the paramagnetic centre position.
self._execute_uf(uf_name='paramag.centre', pos=[-5, -7, -9])
# Set the number of integration points.
self._execute_uf(uf_name='frame_order.num_int_pts', num=10000)
# Set the real parameter values (the inverted displacement values).
cdp.ave_pos_x = -1
cdp.ave_pos_y = -2
cdp.ave_pos_z = -3
cdp.ave_pos_alpha = 0.14159265359
cdp.ave_pos_beta = 2.0
cdp.ave_pos_gamma = 2.14159265359
# Set some parameters close to zero, but far enough away from zero to allow for the numerical integration.
cdp.cone_s1 = 0.99
cdp.cone_theta = 0.1
cdp.cone_theta_x = 0.1
cdp.cone_theta_y = 0.1
cdp.cone_sigma_max = 0.1
# Allow for stand-alone operation.
if not hasattr(ds, 'model'):
ds.model = 'rigid'
# Select the Frame Order model.
self._execute_uf(uf_name='frame_order.select_model', model=ds.model)
# Calculate the chi2 value.
self._execute_uf(uf_name='calc')
示例2: Relax_data_store
# 需要导入模块: from data_store import Relax_data_store [as 别名]
# 或者: from data_store.Relax_data_store import model [as 别名]
# relax imports.
from data_store import Relax_data_store; ds = Relax_data_store()
from specific_analyses.setup import n_state_model_obj
from status import Status; status = Status()
# Path of the files.
str_path = status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'structures'+sep+'lactose'
data_path = status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'align_data'
# Create the data pipe.
self._execute_uf('lactose', 'N-state', uf_name='pipe.create')
# The population model for free operation of this script.
if not hasattr(ds, 'model'):
ds.model = 'population'
# Load the structures.
NUM_STR = 4
for i in range(NUM_STR):
self._execute_uf(uf_name='structure.read_pdb', file='lactose_MCMM4_S1_'+repr(i+1), dir=str_path, set_model_num=i+1, set_mol_name='lactose_MCMM4_S1')
# Set up the 13C and 1H spins information.
self._execute_uf(uf_name='structure.load_spins', spin_id=':[email protected]*', ave_pos=False)
self._execute_uf(uf_name='structure.load_spins', spin_id=':[email protected]*', ave_pos=False)
self._execute_uf(uf_name='spin.isotope', isotope='13C', spin_id='@C*')
self._execute_uf(uf_name='spin.isotope', isotope='1H', spin_id='@H*')
# Deselect the CH2 protons (the rotation of these doesn't work in the model, but the carbon doesn't move).
self._execute_uf(uf_name='deselect.spin', spin_id=':[email protected]')
self._execute_uf(uf_name='deselect.spin', spin_id=':[email protected]')