f1 = open('../files/pbs_md_new.csh', 'r')
f2 = open('pbs.csh', 'w')
for line in f1:
f1 = open('../files/pbs_md_new.csh', 'r')
f2 = open('pbs.csh', 'w')
for line in f1:
tmp_ss=' '.join(map(str,l))
os.chdir(instance.jobdirname)
tmp_ss=' '.join(map(str,l))
os.chdir(instance.jobdirname)
- f.write('SEED='+str(instance.md_seed)+' isampl='+str(isampl)+
- ' einicheck=1 rescale=2 delta=0.02 cxfile classify\n')
+ f.write('{:79}'.format('SEED='+str(instance.md_seed)+' isampl='+str(isampl)+
+ ' einicheck=1 rescale=2 delta=0.02 cxfile classify')+'&\n')
+ f.write('BOXX=1000. BOXY=1000. BOXZ=1000. \n')
- f.write('SEED='+str(instance.md_seed)+' isampl='+str(isampl)+
- ' einicheck=1 rescale=2 delta=0.02 cxfile\n')
+ f.write('{:79}'.format('SEED='+str(instance.md_seed)+' isampl='+str(isampl)+
+ ' einicheck=1 rescale=2 delta=0.02 cxfile')+'&\n')
+ f.write('BOXX=1000. BOXY=1000. BOXZ=1000. \n')
f.write('nres='+str(len(seq))+' one_letter\n')
for i in range(0,len(seq),80):
f.write(seq[i:i+80]+'\n')
f.write('nres='+str(len(seq))+' one_letter\n')
for i in range(0,len(seq),80):
f.write(seq[i:i+80]+'\n')
with open(instance.jobdirname+'/file_cluster.inp','w') as f:
f.write(instance.name + ' UNRES server job'+ '\n')
with open(instance.jobdirname+'/file_cluster.inp','w') as f:
f.write(instance.name + ' UNRES server job'+ '\n')
f.write(w)
for i in range(0,len(seq),80):
f.write(seq[i:i+80]+'\n')
f.write(w)
for i in range(0,len(seq),80):
f.write(seq[i:i+80]+'\n')