# CMMDE function for xTB standalone program
import os
def xtb(job,geom,nproc,product,temperature,nrun,npoint,anopt,kpush,kpull,ppull,alp,distance,angle,dihedral,scanmode,maxiter,scan,solvent):
	with open('run.sh','w') as fout:
		print("""#!/bin/bash
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=1
#SBATCH --time=168:0:0
export OMP_NUM_THREADS={}
cd $PWD""".format(nproc),file=fout)
		if 'opt' in job:
			if solvent != 'none':
				print("$XTB_COMMAND {} --opt -P {} --alpb {} > xtb.out".format(geom,nproc,solvent),file=fout)
			else:
				print("$XTB_COMMAND {} --opt -P {} > xtb.out".format(geom,nproc),file=fout)
		if 'freq' in job:
			if solvent != 'none':
				print("$XTB_COMMAND {} --hess -P {} --input cmmd.in --alpb {} > xtb.out".format(geom,nproc,solvent), file=fout)
			else:
				print("$XTB_COMMAND {} --hess -P {} --input cmmd.in > xtb.out".format(geom,nproc), file=fout)
		if 'opt' in job and 'freq' in job:
			if solvent != 'none':
				print("$XTB_COMMAND {} --ohess -P {} --input cmmd.in --alpb {} > xtb.out".format(geom,nproc,solvent),file=fout)
			else:	
				print("$XTB_COMMAND {} --ohess -P {} --input cmmd.in > xtb.out".format(geom,nproc),file=fout)
		if 'path' in job:
			if solvent != 'none':
				print("$XTB_COMMAND {} --path {} --input cmmd.in -P {} --alpb {} > xtb.out".format(geom,product,nproc,solvent),file=fout)
			else:	
				print("$XTB_COMMAND {} --path {} --input cmmd.in -P {} > xtb.out".format(geom,product,nproc),file=fout)
		if 'scan' in job:
			if solvent != 'none':
				print("$XTB_COMMAND {} --opt -P {} --input cmmd.in --alpb {} > xtb.out".format(geom,nproc,solvent), file=fout)
			else:	
				print("$XTB_COMMAND {} --opt -P {} --input cmmd.in > xtb.out".format(geom,nproc), file=fout)
	if 'freq' in job:
		with open('cmmd.in', 'w') as f:
			print("""$thermo
temp={}""".format(temperature),file=f)

	if 'path' in job:
		with open("cmmd.in", 'w') as f:
			print("""$path
nrun={}
   npoint={}
   anopt={}
   kpush={}
   kpull={}
   ppull={}
   alp={}
$end""".format(nrun,npoint,anopt,kpush,kpull,ppull,alp),file=f)

	if 'scan' in job:
		with open("cmmd.in",'w') as f:
			print("$constrain",file=f)
			if distance != 'None':
				print("distance: {}".format(distance),file=f)
			if angle != 'None':
				print("angle: {}".format(angle),file=f)
			if dihedral != 'None':
				print("dihedral: {}".format(dihedral),file=f)
			print("$scan",file=f)
			if scanmode != 'None':
				print("mode = {}".format(scanmode),file=f)
			scan = scan.split(";")
			for index, i in enumerate(scan):
				print("{}: {}".format(index+1,i),file=f)
				print("""$opt
  maxcycle = {}""".format(maxiter),file=f)


	os.system('sbatch run.sh')