QeMFi/CreateDataSet.py at main · SM4DA/QeMFi · GitHub

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import numpy as np

def return_unitimes(mol):
    times = np.zeros((5,10),dtype=float)
    fids = np.asarray(['STO3G','321G','631G','SVP','TZVP'])
    for i in range(5):
        temp = np.loadtxt(f'propertyzips/uniformtime/{mol}/{mol}_{fids[i]}_unitimes.dat')
        #mins s ms
        times[i] = temp[:,0]*60 + temp[:,1] + temp[:,2]/1000.0
    return times.mean(axis=1)

def create_MF24Dataset(molname):
    fids = np.asarray(['STO3G','321G','631G','SVP','TZVP'])
    sampling = np.arange(0,120000)[::int(120000/15000)]

    ws22_raw = np.load(f'ws22raw/ws22_{molname}.npz',allow_pickle=True)
    coords = ws22_raw['R'][sampling]
    Zs = ws22_raw['Z']
    confs = ws22_raw['CONF'][:,0][sampling]

    SCF = np.zeros((15000,5),dtype=float)
    EV = np.zeros((15000,5,10),dtype=float)
    TrDP = np.zeros((15000,5,10,3),dtype=float)
    fosc = np.zeros((15000,5,10),dtype=float)
    DPe = np.zeros((15000,5,3),dtype=float)
    DPn = np.zeros((15000,5,3),dtype=float)
    RCo = np.zeros((15000,5,3),dtype=float)
    DPRo = np.zeros((15000,5,3),dtype=float)
    times = return_unitimes(molname)
    for i in range(5):
        SCF[:,i] = np.loadtxt(f'propertyzips/{molname}/{fids[i]}_SCF.dat') #*27.211407953 #convert eh to ev
        EV[:,i,:] = np.loadtxt(f'propertyzips/{molname}/{fids[i]}_EV.dat') #*0.000124 #convert cm-1 to ev
        TrDP[:,i,:,0] = np.loadtxt(f'propertyzips/{molname}/{fids[i]}_TX.dat')
        TrDP[:,i,:,1] = np.loadtxt(f'propertyzips/{molname}/{fids[i]}_TY.dat')
        TrDP[:,i,:,2] = np.loadtxt(f'propertyzips/{molname}/{fids[i]}_TZ.dat')
        fosc[:,i,:] = np.loadtxt(f'propertyzips/{molname}/{fids[i]}_fosc.dat')
        DPe[:,i,:] = np.loadtxt(f'propertyzips/{molname}/{fids[i]}_DPe.dat')
        DPn[:,i,:] = np.loadtxt(f'propertyzips/{molname}/{fids[i]}_DPn.dat')
        RCo[:,i,:] = np.loadtxt(f'propertyzips/{molname}/{fids[i]}_RotConst.dat')
        DPRo[:,i,:] = np.loadtxt(f'propertyzips/{molname}/{fids[i]}_DPRo.dat')

    np.savez(f'dataset/QeMFi_{molname}.npz',
             ID=sampling, R=coords, Z=Zs, CONF=confs,
             SCF=SCF,
             EV=EV, TrDP=TrDP, fosc=fosc,
             DPe=DPe, DPn=DPn,
             RCo=RCo, DPRo=DPRo,
             t=times
            )

def main():
    mol_list = np.asarray(['urea','acrolein','alanine','sma','nitrophenol','urocanic','dmabn','thymine','o-hbdi'])
    for m in mol_list:
        create_MF24Dataset(molname=m)

main()