Structural Crystallography in 1d

anomalous_data | Theoretical scattering factors for all atomic species |

atom_gauss | Gaussian atom |

atoms | Atom names and atomic number |

choose_a | Suggests unit cell side, a, based on atom content |

diffraction | Simulation of 1D diffraction pattern |

erf | Error function for real values |

expand_to_cell | Expand content of asymmetric unit to whole unit cell |

fluorescent_scan | Find optimal wavelength for anomalous phasing |

fousynth | From structure factors to density using Fourier synthesis |

heaviside | Heaviside function (step function) |

invfousynth | From density to structure factors using inverse Fourier... |

kgauss | Constant normalizing wrapped gaussian |

load_anomalous_data | Load anomalous data for a specific chemical element |

load_data | Load observed structure factors from 1D structure data in... |

load_structure | Load 1D structure data in workspace. |

local_maxima | Find local maxima in a vector of real values. |

plot_absorption_curves | Plot of absorption curves |

read_h | Read data from a reflections file |

read_x | Read unit cell content (atom and coordinates). |

reduce_to_asu | Reduce content of unit cell to asymmetric unit. |

scafac | Scattering factor for 1D gaussian atoms |

sfobs | Generation of structure factors with errors |

standardise_fdata | Standardise reflections data |

standardise_sdata | Organise atom data in a standard format for later use |

structure_gauss | Structure of gaussian atoms |

strufac | Calculation of structure factors |

write_h | Write structure factors to a reflections file |

write_x | Write atomic coordinates to a file. |

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