def make_crd(self): if self.type_na == 'arna+arna': na = 'arna' else: na = 'bdna' inp1 = path.join(self.mkcrd_folder, '{0}1.inp'.format(na)) inp1_dat = path.join(self.mkcrd_folder, '{0}1.dat'.format(na)) exec_charmm(inp1, inp1_dat) inp2 = path.join(self.mkcrd_folder, '{0}2.inp'.format(na)) inp2_dat = path.join(self.mkcrd_folder, '{0}2.dat'.format(na)) exec_charmm(inp2, inp2_dat) inp3 = path.join(self.mkcrd_folder, '{0}.inp'.format(self.type_na)) inp3_dat = path.join(self.mkcrd_folder, '{0}.dat'.format(self.type_na)) exec_charmm(inp3, inp3_dat)
def make_enm_crd(self): inp = path.join(self.charmminp_folder, 'make_enm_crd.inp') dat = path.join(self.charmmdat_folder, 'make_enm_crd.dat') exec_charmm(inp, dat)
def convert_avg_to_dcd(self): f_inp = path.join(self.inp_folder, 'convert_avgcrd_avgdcd.inp') f_dat = path.join(self.dat_folder, 'convert_avgcrd_avgdcd.dat') exec_charmm(f_inp, f_dat)
def fit_dcd_to_avg(self): f_inp = path.join(self.inp_folder, 'fit_dcd_to_avg.inp') f_dat = path.join(self.dat_folder, 'fit_dcd_to_avg.dat') exec_charmm(f_inp, f_dat)
def make_avg_crd(self): f_inp = path.join(self.inp_folder, 'write_no_h_avg_crd.inp') f_dat = path.join(self.dat_folder, 'write_no_h_avg_crd.dat') exec_charmm(f_inp, f_dat)