#!/usr/bin/env python
import matplotlib.pyplot as plt
import matplotlib as mpl
import numpy as np

# Potential in theta for the minimum TS geometry
POT = np.array(
#	Theta		PBE		MS-RPBEl	
[[	0	,	193.9118076	,	261.9278518	],
[	1.005586592	,	194.0837361	,	261.9893935	],
[	2.011173184	,	194.2643349	,	262.0616998	],
[	3.016759777	,	194.4537679	,	262.1445605	],
[	4.022346369	,	194.6522449	,	262.2378446	],
[	5.027932961	,	194.8600107	,	262.341368	],
[	6.033519553	,	195.077332	,	262.4549471	],
[	7.039106145	,	195.3044844	,	262.5784244	],
[	8.044692737	,	195.5417388	,	262.711616	],
[	9.05027933	,	195.7893481	,	262.8545482	],
[	10.05586592	,	196.0475341	,	263.0072997	],
[	11.06145251	,	196.3164754	,	263.1697656	],
[	12.06703911	,	196.5962958	,	263.3418146	],
[	13.0726257	,	196.8870548	,	263.5232629	],
[	14.07821229	,	197.1887384	,	263.713953	],
[	15.08379888	,	197.5012525	,	263.9137535	],
[	16.08938547	,	197.8244178	,	264.1224544	],
[	17.09497207	,	198.1579657	,	264.3399246	],
[	18.10055866	,	198.5015368	,	264.5659801	],
[	19.10614525	,	198.8546812	,	264.8004635	],
[	20.11173184	,	199.2168591	,	265.0432434	],
[	21.11731844	,	199.587445	,	265.2941362	],
[	22.12290503	,	199.9657311	,	265.5529579	],
[	23.12849162	,	200.3509335	,	265.8176871	],
[	24.13407821	,	200.7421985	,	266.0870633	],
[	25.1396648	,	201.1386102	,	266.3612968	],
[	26.1452514	,	201.5391979	,	266.6405712	],
[	27.15083799	,	201.9429451	,	266.9250703	],
[	28.15642458	,	202.3487971	,	267.2150567	],
[	29.16201117	,	202.7556703	,	267.5107142	],
[	30.16759777	,	203.1624592	,	267.8122791	],
[	31.17318436	,	203.5680452	,	268.1199614	],
[	32.17877095	,	203.971303	,	268.4339449	],
[	33.18435754	,	204.3711078	,	268.7544922	],
[	34.18994413	,	204.7663403	,	269.0825746	],
[	35.19553073	,	205.155892	,	269.4191899	],
[	36.20111732	,	205.5386693	,	269.7646269	],
[	37.20670391	,	205.9135962	,	270.1191481	],
[	38.2122905	,	206.2796166	,	270.4828061	],
[	39.21787709	,	206.6356951	,	270.8556795	],
[	40.22346369	,	206.9808177	,	271.2376635	],
[	41.22905028	,	207.3139906	,	271.6285216	],
[	42.23463687	,	207.634239	,	272.0279126	],
[	43.24022346	,	207.9406045	,	272.4353114	],
[	44.24581006	,	208.2321421	,	272.8500353	],
[	45.25139665	,	208.5079165	,	273.2712442	],
[	46.25698324	,	208.7669979	,	273.6978092	],
[	47.26256983	,	209.008457	,	274.1284961	],
[	48.26815642	,	209.2313597	,	274.5618086	],
[	49.27374302	,	209.4347618	,	274.9959349	],
[	50.27932961	,	209.6177029	,	275.4289323	],
[	51.2849162	,	209.7792001	,	275.8584641	],
[	52.29050279	,	209.9182422	,	276.2819834	],
[	53.29608939	,	210.0337827	,	276.6965761	],
[	54.30167598	,	210.1247339	,	277.0990652	],
[	55.30726257	,	210.1899602	,	277.4859588	],
[	56.31284916	,	210.2282721	,	277.8533187	],
[	57.31843575	,	210.2384194	,	278.1969704	],
[	58.32402235	,	210.2190856	,	278.5123191	],
[	59.32960894	,	210.168882	,	278.7943766	],
[	60.33519553	,	210.0863419	,	279.0378129	],
[	61.34078212	,	209.9699156	,	279.2369308	],
[	62.34636872	,	209.8179653	,	279.3856128	],
[	63.35195531	,	209.6287608	,	279.477374	],
[	64.3575419	,	209.4004753	,	279.5053093	],
[	65.36312849	,	209.1311822	,	279.4621986	],
[	66.36871508	,	208.818852	,	279.340428	],
[	67.37430168	,	208.4613505	,	279.1313857	],
[	68.37988827	,	208.0564372	,	278.8243335	],
[	69.38547486	,	207.6017649	,	278.4107648	],
[	70.39106145	,	207.0948804	,	277.8823042	],
[	71.39664804	,	206.5332256	,	277.2280035	],
[	72.40223464	,	205.9141407	,	276.438542	],
[	73.40782123	,	205.234868	,	275.5055969	],
[	74.41340782	,	204.4925577	,	274.4187189	],
[	75.41899441	,	203.6842746	,	273.1691123	],
[	76.42458101	,	202.8070075	,	271.7490321	],
[	77.4301676	,	201.8576798	,	270.1506804	],
[	78.43575419	,	200.8331623	,	268.3662858	],
[	79.44134078	,	199.7302885	,	266.3881294	],
[	80.44692737	,	198.5458722	,	264.2086759	],
[	81.45251397	,	197.2767281	,	261.8204951	],
[	82.45810056	,	195.9196944	,	259.2165771	],
[	83.46368715	,	194.4716593	,	256.390253	],
[	84.46927374	,	192.9295905	,	253.3353791	],
[	85.47486034	,	191.2905674	,	250.0465208	],
[	86.48044693	,	189.5518176	,	246.5190045	],
[	87.48603352	,	187.7107566	,	242.7492071	],
[	88.49162011	,	185.7650311	,	238.7345818	],
[	89.4972067	,	183.7125661	,	234.4735272	],
[	90.5027933	,	181.5516155	,	229.9665157	],
[	91.50837989	,	179.2808161	,	225.2165931	],
[	92.51396648	,	176.8992454	,	220.2288526	],
[	93.51955307	,	174.4064813	,	215.0107509	],
[	94.52513966	,	171.8026656	,	209.5720021	],
[	95.53072626	,	169.0885683	,	203.9253925	],
[	96.53631285	,	166.2656536	,	198.0875416	],
[	97.54189944	,	163.3361467	,	192.078403	],
[	98.54748603	,	160.3030987	,	185.9215014	],
[	99.55307263	,	157.1704508	,	179.6442468	],
[	100.5586592	,	153.9430937	,	173.2777515	],
[	101.5642458	,	150.6269235	,	166.8579585	],
[	102.5698324	,	147.228889	,	160.4239353	],
[	103.575419	,	143.7570312	,	154.0155108	],
[	104.5810056	,	140.2205111	,	147.6812829	],
[	105.5865922	,	136.6296246	,	141.4745755	],
[	106.5921788	,	132.995801	,	135.4528345	],
[	107.5977654	,	129.331584	,	129.6772342	],
[	108.603352	,	125.6505918	,	124.2121254	],
[	109.6089385	,	121.9674549	,	119.1244322	],
[	110.6145251	,	118.2977301	,	114.4852268	],
[	111.6201117	,	114.6577878	,	110.366448	],
[	112.6256983	,	111.064674	,	106.8374089	],
[	113.6312849	,	107.5359446	,	103.9649285	],
[	114.6368715	,	104.0894741	,	101.8144606	],
[	115.6424581	,	100.7432399	,	100.4438185	],
[	116.6480447	,	97.51508461	,	99.90199411	],
[	117.6536313	,	94.42245905	,	100.227241	],
[	118.6592179	,	91.48215241	,	101.4469694	],
[	119.6648045	,	88.71001307	,	103.5720488	],
[	120.6703911	,	86.12066737	,	106.5943664	],
[	121.6759777	,	83.72724302	,	110.486092	],
[	122.6815642	,	81.54110461	,	115.1979187	],
[	123.6871508	,	79.57160902	,	120.6582228	],
[	124.6927374	,	77.82588841	,	126.7725914	],
[	125.698324	,	76.30866871	,	133.4245835	],
[	126.7039106	,	75.0221307	,	140.4771219	],
[	127.7094972	,	73.96582066	,	147.7754596	],
[	128.7150838	,	73.13661651	,	155.1508294	],
[	129.7206704	,	72.52875448	,	162.4255638	],
[	130.726257	,	72.13391997	,	169.4190546	],
[	131.7318436	,	71.9414048	,	175.9555248	],
[	132.7374302	,	71.93833091	,	181.8709068	],
[	133.7430168	,	72.1099386	,	187.017805	],
[	134.7486034	,	72.43993499	,	191.2731885	],
[	135.7541899	,	72.91089546	,	194.5441673	],
[	136.7597765	,	73.50470925	,	196.7720612	],
[	137.7653631	,	74.20305758	,	197.9353151	],
[	138.7709497	,	74.98791203	,	198.0548804	],
[	139.7765363	,	75.84204005	,	197.1851048	],
[	140.7821229	,	76.74950537	,	195.4110285	],
[	141.7877095	,	77.69615301	,	192.8466242	],
[	142.7932961	,	78.67007107	,	189.6294945	],
[	143.7988827	,	79.66202603	,	185.9152002	],
[	144.8044693	,	80.6658721	,	181.8717994	],
[	145.8100559	,	81.67894036	,	177.674807	],
[	146.8156425	,	82.70241811	,	173.5034919	],
[	147.8212291	,	83.74173297	,	169.5396701	],
[	148.8268156	,	84.80696057	,	165.9687018	],
[	149.8324022	,	85.91327774	,	162.9741357	],
[	150.8379888	,	87.0814859	,	160.7431698	],
[	151.8435754	,	88.33863176	,	159.4710365	],
[	152.849162	,	89.71875436	,	159.3671455	],
[	153.8547486	,	91.26378945	,	160.6624095	],
[	154.8603352	,	93.02466367	,	163.6179607	],
[	155.8659218	,	95.06261343	,	168.5351802	],
[	156.8715084	,	97.45076507	,	175.7684579	],
[	157.877095	,	100.2760165	,	185.7345395	],
[	158.8826816	,	103.6412648	,	198.9251547	],
[	159.8882682	,	107.6680311	,	215.9224294	],
[	160.8938547	,	112.4995443	,	237.4149269	],
[	161.8994413	,	118.3043589	,	264.214662	],
[	162.9050279	,	125.2805919	,	297.2770801	],
[	163.9106145	,	133.6608664	,	337.7231909	],
[	164.9162011	,	143.7179997	,	386.8650352	],
[	165.9217877	,	155.7713156	,	446.2335944	],
[	166.9273743	,	170.1930551	,	517.6097712	],
[	167.9329609	,	187.4134769	,	603.0571296	],
[	168.9385475	,	207.9215443	,	704.9552386	],
[	169.9441341	,	232.2552139	,	826.0271351	],
[	170.9497207	,	260.9712221	,	969.3456515	],
[	171.9553073	,	294.5800375	,	1138.284581	],
[	172.9608939	,	333.4311595	,	1336.36057	],
[	173.9664804	,	377.5449077	,	1566.936701	],
[	174.972067	,	426.4180683	,	1832.63884	],
[	175.9776536	,	478.8798223	,	2134.490197	],
[	176.9832402	,	533.1094013	,	2470.916889	],
[	177.9888268	,	586.891095	,	2837.088314	],
[	178.9944134	,	638.0547122	,	3225.307057	],
[	180	,	684.9137933	,	3626.936222	]]
)

mpl.rc("text", usetex=True)
fig = plt.figure(figsize=(3.69,3))
#Nrows = 2
#Ncols = 2
#fig, ax = plt.subplots(nrows=Nrows, ncols=Ncols, figsize=(3.69,4.))

plt.plot( POT[:,0], POT[:,1], label='PBE' )
plt.plot( POT[:,0], POT[:,2], label='MS-RPBEl' )


#plt.plot( [0.,0.], [80.,150.], color='k', ls='--' )

plt.xlim(0.,180.)
plt.xticks([0.,45.,90.,135.,180.])
plt.ylim(0.,300.)
plt.tick_params(length=6, width=1, direction='in', top=True, right=True)
plt.ylabel(r'Potential energy (kJ/mol)')
plt.xlabel(r'$\theta$ (degrees)')

#plt.legend(loc='best', numpoints=1, handletextpad=0.5, borderaxespad=0.2, frameon=False)
plt.legend(loc='best')
#plt.xlim(0.,1.5)

plt.tight_layout()
plt.subplots_adjust(wspace=0, hspace=0)
plt.savefig('TS_theta.pdf')
#plt.show()