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)