<reponame>pulsar-chem/BPModule<filename>lib/systems/caffeine.py
import pulsar as psr
def load_ref_system():
    """ Returns caffeine as found in the IQMol fragment library.
        All credit to https://github.com/nutjunkie/IQmol
    """
    return psr.make_system("""
        N      1.5808      0.7027     -0.2279
        C      1.7062     -0.7374     -0.2126
        N      0.5340     -1.5671     -0.3503
        C      0.3231      1.3600      0.0274
        C     -0.8123      0.4553      0.0817
        C     -0.6967     -0.9322     -0.0662
        N     -2.1886      0.6990      0.2783
        C     -2.8512     -0.5205      0.2532
        N     -1.9537     -1.5188      0.0426
        C      0.6568     -3.0274     -0.1675
        O      2.8136     -1.2558     -0.1693
        O      0.2849      2.5744      0.1591
        C     -2.8096      2.0031      0.5032
        C      2.8301      1.5004     -0.1968
        H     -3.9271     -0.6787      0.3762
        H      1.4823     -3.4046     -0.7865
        H     -0.2708     -3.5204     -0.4868
        H      0.8567     -3.2990      0.8788
        H     -2.4123      2.7478     -0.2017
        H     -2.6042      2.3621      1.5221
        H     -3.8973      1.9344      0.3695
        H      3.5959      1.0333     -0.8314
        H      3.2249      1.5791      0.8255
        H      2.6431      2.5130     -0.5793
        """)

import pulsar as psr
def load_ref_system():
    """ Returns caffeine as found in the IQMol fragment library.
        All credit to https://github.com/nutjunkie/IQmol
    """
    return psr.make_system("""
        N      1.5808      0.7027     -0.2279
        C      1.7062     -0.7374     -0.2126
        N      0.5340     -1.5671     -0.3503
        C      0.3231      1.3600      0.0274
        C     -0.8123      0.4553      0.0817
        C     -0.6967     -0.9322     -0.0662
        N     -2.1886      0.6990      0.2783
        C     -2.8512     -0.5205      0.2532
        N     -1.9537     -1.5188      0.0426
        C      0.6568     -3.0274     -0.1675
        O      2.8136     -1.2558     -0.1693
        O      0.2849      2.5744      0.1591
        C     -2.8096      2.0031      0.5032
        C      2.8301      1.5004     -0.1968
        H     -3.9271     -0.6787      0.3762
        H      1.4823     -3.4046     -0.7865
        H     -0.2708     -3.5204     -0.4868
        H      0.8567     -3.2990      0.8788
        H     -2.4123      2.7478     -0.2017
        H     -2.6042      2.3621      1.5221
        H     -3.8973      1.9344      0.3695
        H      3.5959      1.0333     -0.8314
        H      3.2249      1.5791      0.8255
        H      2.6431      2.5130     -0.5793
        """)
Returns caffeine as found in the IQMol fragment library.         All credit to https://github.com/nutjunkie/IQmol N      1.5808      0.7027     -0.2279         C      1.7062     -0.7374     -0.2126         N      0.5340     -1.5671     -0.3503         C      0.3231      1.3600      0.0274         C     -0.8123      0.4553      0.0817         C     -0.6967     -0.9322     -0.0662         N     -2.1886      0.6990      0.2783         C     -2.8512     -0.5205      0.2532         N     -1.9537     -1.5188      0.0426         C      0.6568     -3.0274     -0.1675         O      2.8136     -1.2558     -0.1693         O      0.2849      2.5744      0.1591         C     -2.8096      2.0031      0.5032         C      2.8301      1.5004     -0.1968         H     -3.9271     -0.6787      0.3762         H      1.4823     -3.4046     -0.7865         H     -0.2708     -3.5204     -0.4868         H      0.8567     -3.2990      0.8788         H     -2.4123      2.7478     -0.2017         H     -2.6042      2.3621      1.5221         H     -3.8973      1.9344      0.3695         H      3.5959      1.0333     -0.8314         H      3.2249      1.5791      0.8255         H      2.6431      2.5130     -0.5793