diff --git a/watertap/flowsheets/METAB/Integration_Workflow_Tutorial/Results/alamo_parity.pdf b/watertap/flowsheets/METAB/Integration_Workflow_Tutorial/Results/alamo_parity.pdf new file mode 100644 index 0000000000..dccab5e0a7 Binary files /dev/null and b/watertap/flowsheets/METAB/Integration_Workflow_Tutorial/Results/alamo_parity.pdf differ diff --git a/watertap/flowsheets/METAB/Integration_Workflow_Tutorial/Results/alamo_surrogate.json b/watertap/flowsheets/METAB/Integration_Workflow_Tutorial/Results/alamo_surrogate.json new file mode 100644 index 0000000000..0db15884ba --- /dev/null +++ b/watertap/flowsheets/METAB/Integration_Workflow_Tutorial/Results/alamo_surrogate.json @@ -0,0 +1 @@ +{"surrogate": {"S_su": " S_su == 43.989350626853934045357 * inf_fr - 9.4706210126369274604485 * temp + 19.893669255685551888746 * hrt + 114.59817145755525302775 * ln(inf_fr) + 129.01061341366997226032 * ln(temp) - 37.008209572391699282434 * ln(hrt) - 0.56234520123311817867140E-003 * exp(inf_fr) - 0.15090473026542536424868E-004 * exp(hrt) + 3.0534771747869551283827 * sin(inf_fr) + 0.53360116351520965952138E-002 * sin(temp) + 0.20119079821944874097994 * sin(hrt) - 2.8232394802081119955517 * cos(inf_fr) + 0.89481058687089873315834E-001 * cos(temp) - 0.49695539002178712451041 * cos(hrt) - 10.636553297318570798780 * inf_fr**2 + 0.85847680887134125704563E-001 * temp**2 - 1.7623608887704267367269 * hrt**2 + 0.57907763786762767033167 * inf_fr**3 + 0.65304994980003444604577E-001 * hrt**3 - 441.75496539900063908135", "S_aa": " S_aa == 0.13714442596943801633280 * inf_fr - 135.72383659797793598045 * temp + 13.732598949914349262258 * hrt - 1.0623047600958894776113 * ln(inf_fr) + 1000.6504114752052601034 * ln(temp) - 17.876876829213433239829 * ln(hrt) - 0.15412104152236907518992E-005 * exp(inf_fr) + 0.17538847319267738563255E-004 * exp(hrt) + 0.26874226211971108391197E-001 * sin(inf_fr) + 0.14472941110267910705400E-002 * sin(temp) + 0.51724830814198201334175E-001 * sin(hrt) - 0.11132320929638842704756E-001 * cos(temp) + 0.14420535227943906408932 * cos(hrt) + 3.4193902660316477515323 * temp**2 - 2.1366866290412964701773 * hrt**2 - 0.50562367815806280590962E-001 * temp**3 + 0.18635288786798587246096 * hrt**3 + 0.31235465285666118599381E-003 * temp**4 - 0.63959704455392972499705E-002 * hrt**4 - 1300.2263021303028835973", "S_fa": " S_fa == 1559.1806044552085950272 * inf_fr - 46.795901166459707098966 * temp + 75.971473269450228826827 * hrt - 1662.4017806527695029217 * ln(inf_fr) + 632.41097896425310409541 * ln(temp) - 139.98632957596780101994 * ln(hrt) - 0.66415454376969156047306E-002 * exp(inf_fr) - 0.44402492373057262655626E-004 * exp(hrt) + 24.792877151820427172879 * sin(inf_fr) + 0.15606467241526139622110 * sin(temp) + 0.63977436389652542203521 * sin(hrt) - 23.872815042632264947997 * cos(inf_fr) + 0.46471590062560086398236 * cos(temp) - 2.1788375407648343795586 * cos(hrt) - 178.86489755735800599723 * inf_fr**2 + 0.42709604967837166977773 * temp**2 - 6.7682143165794297345883 * hrt**2 + 7.8638106959222886516159 * inf_fr**3 + 0.24847076609258272883451 * hrt**3 - 2724.4889666883996142133", "S_va": " S_va == - 238.75963003056648403799 * inf_fr + 0.21909618138162748057773 * temp + 28.084936385138039582898 * hrt + 938.66737557919259415939 * ln(inf_fr) - 6.6176901044917562089154 * ln(temp) - 31.362590244293659935693 * ln(hrt) - 0.24204778743322275837146E-002 * exp(inf_fr) + 0.51146987025564729463165E-004 * exp(hrt) + 10.710551105733154386712 * sin(inf_fr) + 0.10577392520277784093707 * sin(temp) + 0.65354630939215077600757E-001 * sin(hrt) - 0.16800438648556156873148 * cos(inf_fr) - 0.27226748460961420345017E-001 * cos(temp) + 0.63212911463789289712167 * cos(hrt) - 5.1056501489709322783028 * hrt**2 + 0.67571191436222444171023 * inf_fr**3 + 0.49733939555852357816690 * hrt**3 - 0.18330619039941858233744E-001 * hrt**4 - 0.15320630339846747977606E-001 * inf_fr*hrt - 385.37692183335855133919", "S_bu": " S_bu == - 393.43813405677417449624 * inf_fr + 0.36336038099818673829944 * temp + 39.715444847862649169201 * hrt + 1546.8044563449659563048 * ln(inf_fr) - 10.972966048600797606127 * ln(temp) - 42.811113654999985556060 * ln(hrt) - 0.39881090887985441370556E-002 * exp(inf_fr) + 0.81778857237897408958768E-004 * exp(hrt) + 17.648901916760063812717 * sin(inf_fr) + 0.17491607347355389578958 * sin(temp) + 0.61027735355419533702648E-001 * sin(hrt) - 0.27967976376423125950410 * cos(inf_fr) - 0.44095283295516395083435E-001 * cos(temp) + 1.0409535261798463778860 * cos(hrt) - 7.4848860327497428457377 * hrt**2 + 1.1134201064009345838457 * inf_fr**3 + 0.74792002211708386028022 * hrt**3 - 0.28041731933165031653843E-001 * hrt**4 - 0.25061389748309785552305E-001 * inf_fr*hrt - 633.02686206103453514515", "S_pro": " S_pro == 0.92414129737994799018708 * inf_fr + 242.29139145969520541257 * temp + 67.381943962401123826567 * hrt - 7.3236207148799179478260 * ln(inf_fr) - 1573.5627563241785082937 * ln(temp) - 76.449727343352961383971 * ln(hrt) + 0.26489882188287923042984E-006 * exp(inf_fr) + 0.10396732913876740450609E-003 * exp(hrt) + 0.21751197157378410196316 * sin(inf_fr) - 0.49267173198107867826412E-001 * sin(temp) + 0.16088355858205005688433 * sin(hrt) - 0.14519033819796264492274E-001 * cos(temp) + 0.95278481121746005921835 * cos(hrt) - 6.9301973542043002751711 * temp**2 - 11.154009619190503599384 * hrt**2 + 0.11642105679809136575820 * temp**3 + 1.0036787661808892480053 * hrt**3 - 0.81791135904564439464831E-003 * temp**4 - 0.35140809166877146063612E-001 * hrt**4 + 1813.0207352651802921173", "S_ac": " S_ac == - 351.34615225401586258158 * inf_fr - 16.386841409791760071357 * temp + 40.114727055090448004648 * hrt + 999.91962900115072443441 * ln(inf_fr) + 221.04770325765480265545 * ln(temp) - 83.206587855651278573532 * ln(hrt) - 0.36166090318903026945563E-003 * exp(inf_fr) - 0.24341144370605435849403E-004 * exp(hrt) + 4.5674555634070808096681 * sin(inf_fr) + 0.59397330875141991779476E-001 * sin(temp) + 0.32555592704949876114995 * sin(hrt) - 1.7374715378524674402883 * cos(inf_fr) + 0.16226895624130910356087 * cos(temp) - 0.96754678701705032484170 * cos(hrt) + 17.849041195338820386951 * inf_fr**2 + 0.15061858567597968816543 * temp**2 - 3.4327846124303817987311 * hrt**2 - 0.30857911849460478714846 * inf_fr**3 + 0.12479648286301550652588 * hrt**3 - 630.34586821350069385517", "S_h2": " S_h2 == 0.15749659816902817777303E-005 * inf_fr + 0.46967237057588876705978E-004 * hrt - 0.16553604010721425729164E-004 * ln(inf_fr) - 0.15066754693432297170647E-003 * ln(hrt) + 0.15672122281106490841246E-009 * exp(inf_fr) + 0.11076380140348380468418E-009 * exp(hrt) + 0.12246187536975384542475E-005 * sin(inf_fr) + 0.71568600104402763179760E-006 * sin(temp) - 0.22144207003365855324659E-005 * sin(hrt) - 0.27310083873804061163398E-006 * cos(temp) - 0.35358089240649590254828E-006 * cos(hrt) - 0.18915872856491405977134E-005 * hrt**2 + 0.92337498618873465119905E-004", "S_ch4": " S_ch4 == - 181.42206739438358908956 * inf_fr - 1.3027796947739358479623 * temp + 98.207388370039737424122 * hrt + 565.44779962464008349343 * ln(inf_fr) + 15.314912025942073015017 * ln(temp) - 98.737296286269739198360 * ln(hrt) - 0.54777805404311835472952E-003 * exp(inf_fr) + 0.85981337538192575487353E-004 * exp(hrt) + 3.3143162664400040995361 * sin(inf_fr) - 0.32630423376021855386142 * sin(temp) + 0.91728868517333339571707 * sin(hrt) - 1.0836597147248858696855 * cos(inf_fr) - 0.65435870141167751246059E-001 * cos(temp) + 1.5142725700406785005470 * cos(hrt) + 6.9560594163605529161032 * inf_fr**2 - 16.617623116022045337559 * hrt**2 + 1.4754849347322298580565 * hrt**3 - 0.50013686493066693283804E-001 * hrt**4 + 0.16117897258389177195248E-001 * inf_fr*temp - 218.85616946970642970882", "S_IC": " S_IC == 22.305731924047851322257 * ln(hrt) - 0.39449593251201932331274E-001 * temp**2 + 531.70193036622333693231", "S_IN": " S_IN == 0.52369457480208082833517E-001 * temp - 8.5251999464889980373528 * hrt - 2.5278951112002632228837 * ln(temp) + 18.206646209400837221892 * ln(hrt) - 0.94481784580889401683199E-005 * exp(inf_fr) + 0.15594218736226925963242E-004 * exp(hrt) + 0.61846930153033961852227E-001 * sin(temp) - 0.75717540584660449239085E-003 * sin(hrt) + 0.70846977928518309330919E-001 * cos(inf_fr) + 0.90593082611872877141224E-001 * cos(hrt) + 0.97463454035402952158051 * hrt**2 - 0.38960982637592088406731E-001 * hrt**3 + 0.47227308496604333896800E-004 * inf_fr**4 + 0.42350232707606301485459E-002 * temp*hrt + 195.99788783009981329997", "S_I": " S_I == 1626.2305567689497820538 * inf_fr + 93.451565897939445903830 * temp + 140.88278279806769432980 * hrt - 5207.9513545655354391783 * ln(inf_fr) - 1273.6766250777020559326 * ln(temp) - 75.492536436905865571134 * ln(hrt) + 0.39138957926615185883845E-002 * exp(inf_fr) + 0.45482642478656044480664E-003 * exp(hrt) - 30.561641389406535296303 * sin(inf_fr) - 0.12146519761709131945970 * sin(temp) - 0.19016742457960014722751 * sin(hrt) + 13.334095051967070233445 * cos(inf_fr) - 0.81121788736130884256426 * cos(temp) + 6.9909567375698724589483 * cos(hrt) - 61.119399155929670541809 * inf_fr**2 - 0.84634165633364755176871 * temp**2 - 31.183649576664240754553 * hrt**2 + 3.3514052160734988383695 * hrt**3 - 0.13100671609815492391071 * hrt**4 + 3967.2440858687273248506", "X_c": " X_c == - 24.187165013260869983469 * ln(hrt) + 0.14350379638302882684409E-001 * hrt**2 + 94.445634377927760283455", "X_ch": " X_ch == 136.69923698141241175108 * inf_fr - 9.7553489925090186574153 * temp + 17.819961510806049176381 * hrt - 30.032062018769220657077 * ln(inf_fr) + 132.44458272450603431025 * ln(temp) - 34.791687470643807955639 * ln(hrt) - 0.85899023964482591579628E-003 * exp(inf_fr) - 0.11629490433456603825442E-004 * exp(hrt) + 3.8879053499562559181868 * sin(inf_fr) + 0.15320531850147742214396E-001 * sin(temp) + 0.17978535569652270842411 * sin(hrt) - 3.6117753825979215243080 * cos(inf_fr) + 0.94692985632030726717012E-001 * cos(temp) - 0.46618521487329322994242 * cos(hrt) - 19.705952993040700249594 * inf_fr**2 + 0.88689538010323448746774E-001 * temp**2 - 1.5439185986916279524905 * hrt**2 + 0.94720153918359994982268 * inf_fr**3 + 0.56470544537624470238235E-001 * hrt**3 - 493.88200295122442184947", "X_pr": " X_pr == 233.15581710389218983437 * inf_fr - 16.422792184502842616212 * temp + 29.779701276737114312709 * hrt - 56.059966505410471881987 * ln(inf_fr) + 222.96431059822825204719 * ln(temp) - 57.946119778830635027589 * ln(hrt) - 0.14515745988540611384476E-002 * exp(inf_fr) - 0.19385896349948923770559E-004 * exp(hrt) + 6.5557296992688369741131 * sin(inf_fr) + 0.25773906483938888167806E-001 * sin(temp) + 0.30145592116031461049630 * sin(hrt) - 6.1026703449714592153441 * cos(inf_fr) + 0.15951461275444342446939 * cos(temp) - 0.78211896072746467378778 * cos(hrt) - 33.438910797856401302397 * inf_fr**2 + 0.14930653626219955731891 * temp**2 - 2.5809874187204222550918 * hrt**2 + 1.6044241763747251194872 * inf_fr**3 + 0.94411936966882367694431E-001 * hrt**3 - 832.99647149039185478614", "X_li": " X_li == 108.59406354158309682134 * inf_fr - 7.9655735801663061224076 * temp + 14.770206867292376529122 * hrt - 19.024315967975134356038 * ln(inf_fr) + 108.14705947883356884631 * ln(temp) - 29.033105000932433625849 * ln(hrt) - 0.69589939724356349604745E-003 * exp(inf_fr) - 0.96878269023148694505084E-005 * exp(hrt) + 3.1640200514393255204482 * sin(inf_fr) + 0.12527220546006545900952E-001 * sin(temp) + 0.14800738036345575943109 * sin(hrt) - 2.9267776977667154802987 * cos(inf_fr) + 0.77217830284321262168667E-001 * cos(temp) - 0.38334397816443421813659 * cos(hrt) - 15.826091924063790727928 * inf_fr**2 + 0.72417245307942523790956E-001 * temp**2 - 1.2788094696256104843002 * hrt**2 + 0.76358298401935709165400 * inf_fr**3 + 0.46764437461941629758932E-001 * hrt**3 - 401.70810487635316121668", "X_su": " X_su == - 3.4175275425960158770522 * inf_fr + 24308.079861456670187181 * temp - 114.34369079851072115162 * hrt + 20.597343060023103333833 * ln(inf_fr) - 172779.26675649441312999 * ln(temp) + 109.07306806782986541293 * ln(hrt) - 0.57842389139992493097588E-004 * exp(inf_fr) - 0.29137957536630137951117E-004 * exp(hrt) - 0.74758148626789899804379 * sin(temp) + 0.63178531970223261726716 * sin(hrt) + 1.3808704296327796168242 * cos(temp) - 2.6324250429640958515165 * cos(hrt) - 637.34080818121572065138 * temp**2 + 16.142259700893092144725 * hrt**2 + 9.8425253121889575425030 * temp**3 - 1.4120403232508009772062 * hrt**3 - 0.63736468016548697423929E-001 * temp**4 + 0.48338337060597549865726E-001 * hrt**4 + 0.15249873631590524225565 * inf_fr*hrt + 218453.07148567616241053", "X_aa": " X_aa == - 3.6596608469330589308299 * hrt + 8.3308663441574086760966 * ln(hrt) + 0.46651083570803065101655E-005 * exp(hrt) + 0.46748793581645527173141E-001 * sin(inf_fr) - 0.11962922384010273024746 * sin(hrt) + 0.18336189513350198421193 * cos(hrt) + 113.01097788511852115789", "X_fa": " X_fa == - 0.50296537422405713374518E-002 * inf_fr + 9.1069683879949128169073 * hrt - 7.7527990787920950666035 * ln(hrt) + 0.10433159058352160555839E-004 * exp(hrt) + 0.37033146492844979964093E-003 * sin(temp) + 0.20512214699684897661891E-001 * sin(hrt) + 0.10815006138291358150916 * cos(hrt) - 1.4884649584152804813186 * hrt**2 + 0.12247825535044916389626 * hrt**3 - 0.40022665478789036866414E-002 * hrt**4 + 3.5262132047427376946303", "X_c4": " X_c4 == 1.8655041049228435756646 * inf_fr + 49.972153542556803529351 * hrt - 11.990745071633412521805 * ln(inf_fr) - 82.871765910635275531604 * ln(hrt) + 0.21256449359348926226448E-003 * exp(hrt) + 1.3090008585554249176397 * sin(temp) - 5.6205975915169901213631 * sin(hrt) - 2.7169572363843972340192 * hrt**2 + 45.418477599619585305391", "X_pro": " X_pro == 4.2969959736920291248907 * hrt - 18.835009046739180860186 * ln(hrt) - 0.55412836883755095995687E-004 * exp(hrt) - 0.75873352000943339312755 * sin(inf_fr) + 42.888557836643379062025", "X_ac": " X_ac == - 2.1574180882568705364122 * hrt - 82.116401600265817251056 * ln(hrt) - 0.86737349181914358275947 * sin(temp) + 0.73138883037267043984997 * sin(hrt) + 0.10828113449655358841578E-002 * hrt**4 + 217.26003642620835876187", "X_h2": " X_h2 == - 1.9784310379931790979668 * ln(inf_fr) - 4.1897296247780433375851 * ln(hrt) - 0.29959942076878057887722E-004 * exp(hrt) + 98.926298342057265244875", "X_I": " X_I == 0.19785024197585146521483 * inf_fr - 22.651439953297249019215 * hrt - 2.2201672569057802064663 * ln(inf_fr) + 54.343071868360333098735 * ln(hrt) + 0.87826412551589918024583E-004 * exp(hrt) - 0.10201394237710886825354 * sin(temp) - 0.92491947203041369185428 * sin(hrt) + 0.67584252424231369693608E-001 * cos(temp) + 1.7972220347577076982049 * cos(hrt) + 2.4736644504545637346382 * hrt**2 - 0.12076605506068814610554 * hrt**3 + 88.399688998477344625826", "VolumetricFlowrate": " VolumetricFlowrate == 0.99295348907520530890025 * inf_fr - 0.65532134561973303527038E-002 * temp + 0.28173577317473250808399E-001 * ln(temp) + 0.85568212510927438603515E-008 * exp(inf_fr) + 0.70541137330179072782229E-009 * exp(hrt) + 0.45718667223351061357261E-005 * cos(hrt) + 0.14431096834221506680120E-003 * temp**2 - 0.10869206695940151393825E-005 * temp**3 + 0.28992836287517078199330E-003 * inf_fr*temp"}, "input_labels": ["inf_fr", "temp", "hrt"], "output_labels": ["S_su", "S_aa", "S_fa", "S_va", "S_bu", "S_pro", "S_ac", "S_h2", "S_ch4", "S_IC", "S_IN", "S_I", "X_c", "X_ch", "X_pr", "X_li", "X_su", "X_aa", "X_fa", "X_c4", "X_pro", "X_ac", "X_h2", "X_I", "VolumetricFlowrate"], "input_bounds": {"inf_fr": [5.16, 9.87], "temp": [22.25, 34.67], "hrt": [1.18, 11.82]}} \ No newline at end of file diff --git a/watertap/flowsheets/METAB/Integration_Workflow_Tutorial/Results/input_data.csv b/watertap/flowsheets/METAB/Integration_Workflow_Tutorial/Results/input_data.csv new file mode 100644 index 0000000000..d31b4dcc8f --- /dev/null +++ b/watertap/flowsheets/METAB/Integration_Workflow_Tutorial/Results/input_data.csv @@ -0,0 +1,21 @@ +inf_fr,temp,hrt +9.62,24.21,9.97 +7.6,29.05,9.24 +9.06,27.98,3.67 +6.71,27.84,4.3 +5.36,27.03,11.82 +7.09,24.66,6.14 +6.31,30.7,9.3 +5.55,31.95,7.72 +7.79,31.75,11.08 +9.87,32.81,2.91 +6.06,22.9,4.9 +8.25,29.43,2.38 +9.41,33.07,4.37 +5.94,34.29,7.05 +5.16,25.28,8.6 +6.99,34.67,5.63 +8.78,26.17,10.5 +8.25,22.25,1.18 +7.34,23.58,6.97 +8.52,30.11,1.71 diff --git a/watertap/flowsheets/METAB/Integration_Workflow_Tutorial/Results/kri_metircs.csv b/watertap/flowsheets/METAB/Integration_Workflow_Tutorial/Results/kri_metircs.csv new file mode 100644 index 0000000000..11346f36b4 --- /dev/null +++ b/watertap/flowsheets/METAB/Integration_Workflow_Tutorial/Results/kri_metircs.csv @@ -0,0 +1,26 @@ +Comp,R2,RMSE +S_su,0.9999995712642091,0.0019041696866005046 +S_aa,0.9999993513188298,0.0011055579033206777 +S_fa,0.9999995278696008,0.007787287145601142 +S_va,0.999999085595554,0.0025501563244446244 +S_bu,0.9999977052258839,0.005604465010192428 +S_pro,0.9999999105059814,0.0012665764838757235 +S_ac,0.9999992496136992,0.008084756292153177 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a/watertap/flowsheets/METAB/Integration_Workflow_Tutorial/input_space_generation.py b/watertap/flowsheets/METAB/Integration_Workflow_Tutorial/input_space_generation.py new file mode 100644 index 0000000000..2b96034e33 --- /dev/null +++ b/watertap/flowsheets/METAB/Integration_Workflow_Tutorial/input_space_generation.py @@ -0,0 +1,58 @@ +################################################################################# +# WaterTAP Copyright (c) 2020-2025, The Regents of the University of California, +# through Lawrence Berkeley National Laboratory, Oak Ridge National Laboratory, +# National Renewable Energy Laboratory, and National Energy Technology +# Laboratory (subject to receipt of any required approvals from the U.S. Dept. +# of Energy). All rights reserved. +# +# Please see the files COPYRIGHT.md and LICENSE.md for full copyright and license +# information, respectively. These files are also available online at the URL +# "https://github.com/watertap-org/watertap/" +################################################################################# + +# input space generation + +from idaes.core.surrogate.pysmo.sampling import LatinHypercubeSampling +import csv + +__author__ = "Maojian Wang" + + +def create_samples( + method=None, + input_var_info=None, + sample_numbers=10, + csv_file="./results/input_data.csv", +): + if method == None: + print("Please pick a sampling method") + elif method == "LHS": + lower_bounds = [lb[0] for lb in input_var_info.values()] + upper_bounds = [lb[1] for lb in input_var_info.values()] + bounds = [lower_bounds, upper_bounds] + # print(bounds) + samples = LatinHypercubeSampling( + bounds, number_of_samples=sample_numbers, sampling_type="creation" + ).sample_points() + # Round each number in the matrix to 2 decimal places + rounded_samples = [[round(sample, 2) for sample in row] for row in samples] + print(type(rounded_samples)) + + # Writing to CSV file + with open(csv_file, "w", newline="") as file: + writer = csv.writer(file) + writer.writerow(input_var_info.keys()) + writer.writerows(rounded_samples) + + print(f'Sample file "{csv_file}" has been created successfully.') + + +if __name__ == "__main__": + + input_var_info = { + "inf_fr": (5, 10), # bounds + "temp": (22, 35), + "hrt": (1, 12), + } + + create_samples(method="LHS", input_var_info=input_var_info, sample_numbers=20) diff --git a/watertap/flowsheets/METAB/Integration_Workflow_Tutorial/model_evaluation.py b/watertap/flowsheets/METAB/Integration_Workflow_Tutorial/model_evaluation.py new file mode 100644 index 0000000000..77aedb0abe --- /dev/null +++ b/watertap/flowsheets/METAB/Integration_Workflow_Tutorial/model_evaluation.py @@ -0,0 +1,274 @@ +################################################################################# +# WaterTAP Copyright (c) 2020-2025, The Regents of the University of California, +# through Lawrence Berkeley National Laboratory, Oak Ridge National Laboratory, +# National Renewable Energy Laboratory, and National Energy Technology +# Laboratory (subject to receipt of any required approvals from the U.S. Dept. +# of Energy). All rights reserved. +# +# Please see the files COPYRIGHT.md and LICENSE.md for full copyright and license +# information, respectively. These files are also available online at the URL +# "https://github.com/watertap-org/watertap/" +################################################################################# + +# input space generation + +import csv +import pandas as pd +from exposan.metab import create_system + + +__author__ = "Maojian Wang" + + +def get_input_data(filename=None): + if filename == None: + # It is a test mode + # Define data + input_data = { + "inf_fr": [5, 5, 5], + "temp": [20, 25, 30], # First column data + "hrt": [12, 13, 14], # Second column data + } + # Create the DataFrame + df = pd.DataFrame(input_data) + else: + df = pd.read_csv(filename, header=0, skipinitialspace=True) + + return df + + +def get_eff_fr(case=None, df=None): + if case is None: + print(" The system is off") + else: + eff_dg = case.outs[3] + r = eff_dg._info( + layout=None, + T=None, + P=None, + flow=None, + composition=None, + N=100, + IDs=None, + ) + # print(r) + comp = [i.strip() for i in r.split("flow (kmol/hr):")[1].split("\n")] + # print(comp) + # print(len(comp)) + + fr_dict = {} + for element in comp: + element_list = element.split() + # print(element_list) + fr_dict[element_list[0]] = [float(element_list[-1])] + # print(fr_dict) + if df == None: + df = pd.DataFrame(fr_dict) + # print(df) + else: + df.loc[len(df)] = fr_dict + # NEED to TEST + return df + + +def get_ch4_fr(case=None, df=None): + if case is None: + print(" The system is off") + else: + # bge : biogas extracted in reactor 2 + eff_dg = case.outs[2] + r = eff_dg._info( + layout=None, + T=None, + P=None, + flow=None, + composition=None, + N=100, + IDs=None, + ) + # print(r) + comp = [i.strip() for i in r.split("flow (kmol/hr):")[1].split("\n")] + # print(comp) + # print(len(comp)) + + fr_dict = {} + for element in comp: + element_list = element.split() + # print(element_list) + fr_dict[element_list[0]] = [float(element_list[-1])] + # print(fr_dict) + if df == None: + df = pd.DataFrame(fr_dict) + # print(df) + else: + df.loc[len(df)] = fr_dict + # NEED to TEST + return df + + +def get_h2_fr(case=None, df=None): + if case is None: + print(" The system is off") + else: + # bg2: biogas from reactor 2 + eff_dg = case.outs[1] + r = eff_dg._info( + layout=None, + T=None, + P=None, + flow=None, + composition=None, + N=100, + IDs=None, + ) + # print(r) + comp = [i.strip() for i in r.split("flow (kmol/hr):")[1].split("\n")] + # print(comp) + # print(len(comp)) + + fr_dict = {} + for element in comp: + element_list = element.split() + # print(element_list) + fr_dict[element_list[0]] = [float(element_list[-1])] + # print(fr_dict) + if df == None: + df = pd.DataFrame(fr_dict) + # print(df) + else: + df.loc[len(df)] = fr_dict + # NEED to TEST + return df + + +def get_r1_ex_biogas_fr(case=None, df=None): + if case is None: + print(" The system is off") + else: + # bgs: biogas extracted from reactor 1 + eff_dg = case.outs[4] + r = eff_dg._info( + layout=None, + T=None, + P=None, + flow=None, + composition=None, + N=100, + IDs=None, + ) + # print(r) + comp = [i.strip() for i in r.split("flow (kmol/hr):")[1].split("\n")] + # print(comp) + # print(len(comp)) + + fr_dict = {} + for element in comp: + element_list = element.split() + # print(element_list) + fr_dict[element_list[0]] = [float(element_list[-1])] + # print(fr_dict) + if df == None: + df = pd.DataFrame(fr_dict) + # print(df) + else: + df.loc[len(df)] = fr_dict + # NEED to TEST + return df + + +def get_mass_flowrate(case=None, df=None, stream=None): + # df = None + # stream = eff_dg + keys = str(stream.components)[20:-2].split(",") + values = [[float(x)] for x in list(stream.state[:-1])] + fr_dict = dict(zip(keys, values)) + # if len(stream.state) != len(stream.conc.to_array()): + fr_dict["Volumetric Flowrate"] = [stream.state[-1]] + print(fr_dict) + if df == None: + df = pd.DataFrame(fr_dict) + # print(df) + else: + df.loc[len(df)] = fr_dict + + df = df.loc[:, (df != 0).any(axis=0)] + + return df + + +def collect_results(case=None, results=None, mass=True): + if mass: + eff_fr = get_mass_flowrate(case, None, case.outs[3]) + ch4_fr = get_mass_flowrate(case, None, case.outs[2]) + h2_fr = get_mass_flowrate(case, None, case.outs[1]) + bgs_fr = get_mass_flowrate(case, None, case.outs[4]) + else: + eff_fr = get_eff_fr(case) + ch4_fr = get_ch4_fr(case) + h2_fr = get_h2_fr(case) + bgs_fr = get_r1_ex_biogas_fr(case) + + ch4_fr.columns = ch4_fr.columns.to_series().apply(lambda x: "bge2_" + x) + h2_fr.columns = h2_fr.columns.to_series().apply(lambda x: "bgr2_" + x) + bgs_fr.columns = bgs_fr.columns.to_series().apply(lambda x: "bge1_" + x) + result = pd.concat([eff_fr, ch4_fr, h2_fr, bgs_fr], axis=1) + if not isinstance(results, pd.DataFrame): + results = result + else: + results = pd.concat([results, result], axis=0) + # print(results) + return results + + +def run_model(df): + for idx in df.index: + # Changine input variables + inf_fr = df.loc[idx, "inf_fr"] + # print(df.columns) + # print(df) + temp = df.loc[idx, "temp"] + hrt = df.loc[idx, "hrt"] + + # Fixed input variables + n_stages = 2 + reactor_type = "FB" + gas_extraction = "M" + t_span = 200 + + try: + + # set model + sys = create_system( + n_stages=n_stages, # number of stages + reactor_type=reactor_type, # PB for packed bed, FB for fluidized bed, or UASB + gas_extraction=gas_extraction, # M for membrane gas extraction, V for vacuum extraction, P for passive venting + Q=inf_fr, # influent flowrate in m3/d + T=temp, # reactor temperature in degree C + tot_HRT=hrt, # total HRT in d + ) + + # run model + sys.simulate( + state_reset_hook="reset_cache", t_span=(0, t_span), method="BDF" + ) + + # collect output data + if idx == 0: + output_data = None + output_data = collect_results(case=sys, results=output_data) + except: + pass + + return output_data + + +def export_output_data(df, path=None, filename="output_data.csv"): + df.to_csv(filename) + print("The output data is readay") + + +if __name__ == "__main__": + + input_data = get_input_data(filename="input_data.csv") + output_data = run_model(input_data) + export_output_data(output_data) diff --git a/watertap/flowsheets/METAB/Integration_Workflow_Tutorial/model_integration_workflow.ipynb b/watertap/flowsheets/METAB/Integration_Workflow_Tutorial/model_integration_workflow.ipynb new file mode 100644 index 0000000000..fdc6d7c077 --- /dev/null +++ b/watertap/flowsheets/METAB/Integration_Workflow_Tutorial/model_integration_workflow.ipynb @@ -0,0 +1,626 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "88bd343f", + "metadata": {}, + "source": [ + "# Model Intergation Workflow Demo\n", + "\n", + "This notebook provides a **demonstration and case study of the model integration workflow**, showing how to connect **external models**—such as pilot-scale experimental data or rigorous process simulators—into WaterTAP. \n", + "\n", + "The workflow illustrates how surrogate modeling can bridge detailed models with **system-scale analysis**, enabling: \n", + "- Technology performance screening \n", + "- Process integration and plant-wide optimization \n", + "- Techno-economic and market participation assessments, \n", + " which are **enabled capabilities within the WaterTAP and IDAES ecosystem**. \n", + "\n", + "**Example Case:** \n", + "In this demonstration, we integrate the **Modular Encapsulated Two-Stage Anaerobic Biological (METAB) system**. The workflow was implemented to connect: \n", + "- **Benchmark Simulation Model in WaterTAP** \n", + "- **Rigorous METAB process model** developed in the study by: \n", + "\n", + "> Zhang, X., Arnold, W. A., Wright, N., Novak, P. J., & Guest, J. S. (2024). *Prioritization of early-stage research and development of a hydrogel-encapsulated anaerobic technology for distributed treatment of high strength organic wastewater.* Environmental Science & Technology, 58(44), 19651–19665. \n", + "\n", + "The model was implemented on the external modeling platform **QSD-SAN**. \n", + "\n", + "This example illustrates how external models can be systematically integrated into WaterTAP to enable **system-scale evaluation, optimization, and techno-economic analysis** of novel wastewater treatment technologies." + ] + }, + { + "cell_type": "markdown", + "id": "e5f2641b", + "metadata": {}, + "source": [ + "![Easy Five-Step Workflow: Variables --> Input Space --> Model Runs --> Surrogate --> Selection](workflow_steps.png)" + ] + }, + { + "cell_type": "markdown", + "id": "afdd0318", + "metadata": {}, + "source": [ + "## Step 1: Define Input Variables\n", + "\n", + "The first step in the workflow is to **select the key operating and design variables** that will define the input space for surrogate modeling. \n", + "\n", + "**Example Case: METAB System** \n", + "For the METAB system, the input variables of interest include: \n", + "- **Influent flow rate (loading rate)** – the rate at which wastewater enters the system \n", + "- **Operational temperature** – affects microbial activity and treatment efficiency \n", + "- **Hydraulic Retention Time (HRT)** – the time wastewater remains in the digester, influencing conversion and biogas production \n", + "\n", + "**Step Tasks:** \n", + "- Select **key operating/design variables** relevant to system performance \n", + "- Establish **bounds for the operational range** based on pilot data or rigorous model knowledge \n", + "\n", + "These defined variables and bounds form the foundation for **input space generation** in the next step." + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "id": "837b16ee", + "metadata": {}, + "outputs": [], + "source": [ + "input_var_info = {\n", + " \"inf_fr\": (5000,10000), # Influent flow rate (loading rate), lower bounds, upper bounds\n", + " \"temp\": (22, 35), #Operational temperature\n", + " \"hrt\": (1, 12), #Hydraulic Retention Time (HRT)\n", + " }" + ] + }, + { + "cell_type": "markdown", + "id": "12264a5e", + "metadata": {}, + "source": [ + "## Step 2: Input Space Generation\n", + "\n", + "Once the key input variables and their bounds are defined, the next step is to **systematically generate the input space**. This ensures that the surrogate model captures the full variability of the system. \n", + "\n", + "**Example Case: METAB System** \n", + "For METAB, the input variables include influent flow rate, operational temperature, and HRT. The goal is to explore combinations of these variables across their feasible ranges. \n", + "\n", + "**Step Tasks:** \n", + "- **Systematically sample operating ranges** to cover variability in the input space \n", + "- **Methods:** \n", + " - Random sampling within bounds \n", + " - **Latin Hypercube Sampling (LHS)** – a space-filling statistical technique that divides each variable’s range into intervals and selects samples to evenly cover the multi-dimensional space \n", + " - Other space-filling designs as needed \n", + "\n", + "**Goal:** \n", + "- Generate a **broad and representative dataset** for surrogate model training \n", + "- Ensure that all relevant operating conditions are considered for accurate system-level predictions \n", + "\n", + "This input dataset will be used in **Step 3: Model Evaluations** to generate outputs for surrogate training.\n" + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "id": "7c441e4b", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Input data space file has been generated.\n" + ] + } + ], + "source": [ + "from input_space_generation import create_samples\n", + "import os\n", + "\n", + "path = \"./results/\"\n", + "input_data_csv_file = path + \"input_data.csv\"\n", + "\n", + "if not os.path.exists(input_data_csv_file):\n", + " create_samples(method=\"LHS\", # Latin Hypercube Sampling (LHS)\n", + " input_var_info=input_var_info, # defined in step 1\n", + " sample_numbers=20, # can be changed to any integer\n", + " csv_file =input_data_csv_file )\n", + " \n", + "print(f\"Input data space file has been generated.\")" + ] + }, + { + "cell_type": "markdown", + "id": "8314df08", + "metadata": {}, + "source": [ + "## Step 3: External Model Evaluations\n", + "\n", + "In this step, we **run the rigorous external models** to generate outputs for the input conditions sampled in Step 2. These outputs will form the training dataset for surrogate models. \n", + "\n", + "**Example Case: METAB System** \n", + "For METAB, the external model could be the rigorous process simulation implemented in QSD-SAN. For each combination of influent flow rate, operational temperature, and HRT, the model generates outputs such as: \n", + "- **Biogas production** \n", + "- **Effluent flow rate and quality** \n", + "\n", + "\n", + "**Step Tasks:** \n", + "- Run the rigorous model across all sampled input sets \n", + "- Collect model outputs to form a **comprehensive dataset** \n", + "- Ensure that the dataset **captures nonlinear system behavior** across the operational range \n", + "\n", + "This dataset will then be used in **Step 4: Surrogate Model Training**, bridging the detailed external model with the WaterTAP flowsheet for system-scale analysis.\n" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "7cc1e005", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Model evaluation output file has been generated.\n" + ] + } + ], + "source": [ + "from model_evaluation import get_input_data, run_model, export_output_data \n", + "import os \n", + "path = \"./results/\" \n", + "input_data_csv_file = path + \"input_data.csv\"\n", + "output_data_csv_file = path + \"output_data.csv\"\n", + "if not os.path.exists(output_data_csv_file):\n", + " input_data = get_input_data(filename=input_data_csv_file)\n", + " output_data = run_model(input_data)\n", + " export_output_data(output_data,\n", + " filename=output_data_csv_file)\n", + "print(f\"Model evaluation output file has been generated.\")" + ] + }, + { + "cell_type": "markdown", + "id": "e96f2d97", + "metadata": {}, + "source": [ + "## Step 4: Surrogate Model Training\n", + "\n", + "Once the training dataset from Step 3 is available, we fit **surrogate models** to approximate the behavior of the rigorous external model. Surrogates allow fast evaluations while capturing nonlinear relationships between inputs and outputs.\n", + "\n", + "**Example Case: METAB System** \n", + "For METAB, the surrogates predict outputs such as biogas production, effluent quality, and energy consumption based on influent flow rate, operational temperature, and HRT.\n", + "\n", + "---\n", + "\n", + "### Surrogate Model Types\n", + "\n", + "**1. Polynomial Regression** \n", + "Fits a polynomial equation to relate inputs $x_1, x_2, ..., x_n$ to output $y$: \n", + "\n", + "$$\n", + "y = \\beta_0 + \\sum_{i=1}^{n} \\beta_i x_i + \\sum_{i=1}^{n}\\sum_{j=i}^{n} \\beta_{ij} x_i x_j + \\epsilon\n", + "$$\n", + "\n", + "- $\\beta$ are coefficients, $\\epsilon$ is error \n", + "- Can include higher-order terms for nonlinearity \n", + "\n", + "**2. Kriging (Gaussian Process Regression)** \n", + "Models the output as a Gaussian process: \n", + "\n", + "$$\n", + "y(x) = \\mu + Z(x)\n", + "$$ \n", + "\n", + "Covariance: \n", + "\n", + "$$\n", + "\\text{Cov}[Z(x_i), Z(x_j)] = \\sigma^2 R(x_i, x_j), \\quad\n", + "R(x_i, x_j) = \\exp\\left(-\\sum_{k=1}^n \\theta_k |x_{ik} - x_{jk}|^2\\right)\n", + "$$ \n", + "\n", + "- $\\mu$ is the mean, $Z(x)$ is a correlated Gaussian process \n", + "- Captures nonlinearities and provides uncertainty estimates \n", + "\n", + "**3. Radial Basis Function (RBF)** \n", + "Approximates outputs as weighted sums of radial functions: \n", + "\n", + "$$\n", + "y(x) = \\sum_{i=1}^{N} w_i \\phi(\\|x - x_i\\|)\n", + "$$ \n", + "\n", + "- $x_i$ are training points, $w_i$ are weights \n", + "- $\\phi(r)$ is a radial function, e.g., Gaussian: $\\phi(r) = e^{-(\\epsilon r)^2}$ \n", + "\n", + "**4. ALAMO (Automated Learning of Algebraic Models for Optimization)** \n", + "Constructs simple algebraic models: \n", + "\n", + "$$\n", + "y = \\sum_{i} c_i f_i(x)\n", + "$$ \n", + "\n", + "- $f_i(x)$ are linear, polynomial, exponential, or rational functions \n", + "- ALAMO selects relevant terms to balance accuracy and simplicity \n", + "- Produces **optimization-ready models** \n", + "\n", + "---\n", + "\n", + "These surrogate models are **computationally efficient** and ready for validation and selection in Step 5, enabling integration into WaterTAP for system-scale analysis.\n" + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "id": "c068785a", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Surrogate models using poly method has been generated\n", + "Surrogate models using kri method has been generated\n", + "Surrogate models using rbf method has been generated\n", + "Surrogate models using alamo method has been generated\n", + "All models are trained and ready for selection\n" + ] + } + ], + "source": [ + "import os\n", + "import surrogate_model_generator as trainer\n", + "feed_data, input_data, output_data = trainer.get_data()\n", + "output_data = trainer.outputs_selections(output_data)\n", + "all_surrogte_method = ['poly','kri','rbf','alamo']\n", + "path = \"./results/\" \n", + "for method in all_surrogte_method:\n", + " model_file = path + method + \"_surrogate.json\"\n", + " if not os.path.exists(model_file):\n", + " trainer.gen_surrogate_model(\n", + " method= method,\n", + " feed_data=None,\n", + " input_data=input_data,\n", + " output_data=output_data,\n", + " )\n", + " print(\"Surrogate models using \" + method + \" method has been generated\")\n", + "print(\"All models are trained and ready for selection\")" + ] + }, + { + "cell_type": "markdown", + "id": "2656405c", + "metadata": {}, + "source": [ + "# Step 5: Performance Estimation & Model Selection\n", + "\n", + "After training surrogate models in Step 4, the next step is to **validate their accuracy** and select the best-performing model for system-scale integration.\n", + "\n", + "**Example Case: METAB System** \n", + "For METAB, surrogate models predict outputs like biogas production, effluent quality, and energy consumption. These predictions are compared against a **withheld test dataset** (data not used in training) to evaluate model performance.\n", + "\n", + "**Step Tasks:** \n", + "- **Validate surrogate accuracy** using metrics such as: \n", + " - **R² (Coefficient of Determination)** – indicates how well the model explains variance in the data \n", + " - **RMSE (Root Mean Squared Error)** – measures the average prediction error \n", + " - **Parity plots** – visualize predicted vs. actual values for each output \n", + "\n", + "- **Select the best-performing surrogate model** based on these metrics \n", + "- The selected surrogate is then **ready to integrate** into WaterTAP for system-level analysis, optimization, and techno-economic evaluation\n", + "\n", + "**Outcome:** \n", + "A computationally efficient surrogate model that faithfully represents the external rigorous model and can be used for **plant-scale simulations and decision-making**.\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "a77c9b10", + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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Predicted VariablesR^2Adjusted R^2MAEMSE
1S_su0.9828420.9534270.2518951.451095e-01
2S_aa0.9905750.9744180.0887371.775902e-02
3S_fa0.9824440.9523480.9888482.254959e+00
4S_va0.9928310.9805410.1543515.098712e-02
5S_bu0.9932030.9815510.2101709.303517e-02
6S_pro0.9871780.9651980.3248852.298348e-01
7S_ac0.9899130.9726220.6192898.786020e-01
8S_h20.9866900.9638730.0000026.255281e-12
9S_ch40.9957640.9885030.1820056.960779e-02
10S_IC0.9874740.9762001.3043133.302947e+00
11S_IN0.9991530.9977000.1178314.062539e-02
12S_I0.9993240.9981640.1974841.269807e-01
13X_c0.9991940.9978120.2910961.752361e-01
14X_ch0.9861940.9625260.2447101.357607e-01
15X_pr0.9858120.9614900.4069043.749745e-01
16X_li0.9869120.9644740.2048709.535300e-02
17X_su0.9996320.9990010.3662305.177848e-01
18X_aa0.9995240.9977370.0535092.097600e-02
19X_fa0.9964770.9904380.0298672.007681e-03
20X_c40.7199960.4679933.3095161.876613e+01
21X_pro0.9748820.9318220.3417602.539085e-01
22X_ac0.9994190.9984220.9754091.714192e+00
23X_h20.9540560.8752950.3870424.734013e-01
24X_I0.9982640.9952890.2909662.427914e-01
25VolumetricFlowrate1.0000001.0000000.0000473.134991e-09
\n", + "
" + ], + "text/plain": [ + " Predicted Variables R^2 Adjusted R^2 MAE MSE\n", + "1 S_su 0.982842 0.953427 0.251895 1.451095e-01\n", + "2 S_aa 0.990575 0.974418 0.088737 1.775902e-02\n", + "3 S_fa 0.982444 0.952348 0.988848 2.254959e+00\n", + "4 S_va 0.992831 0.980541 0.154351 5.098712e-02\n", + "5 S_bu 0.993203 0.981551 0.210170 9.303517e-02\n", + "6 S_pro 0.987178 0.965198 0.324885 2.298348e-01\n", + "7 S_ac 0.989913 0.972622 0.619289 8.786020e-01\n", + "8 S_h2 0.986690 0.963873 0.000002 6.255281e-12\n", + "9 S_ch4 0.995764 0.988503 0.182005 6.960779e-02\n", + "10 S_IC 0.987474 0.976200 1.304313 3.302947e+00\n", + "11 S_IN 0.999153 0.997700 0.117831 4.062539e-02\n", + "12 S_I 0.999324 0.998164 0.197484 1.269807e-01\n", + "13 X_c 0.999194 0.997812 0.291096 1.752361e-01\n", + "14 X_ch 0.986194 0.962526 0.244710 1.357607e-01\n", + "15 X_pr 0.985812 0.961490 0.406904 3.749745e-01\n", + "16 X_li 0.986912 0.964474 0.204870 9.535300e-02\n", + "17 X_su 0.999632 0.999001 0.366230 5.177848e-01\n", + "18 X_aa 0.999524 0.997737 0.053509 2.097600e-02\n", + "19 X_fa 0.996477 0.990438 0.029867 2.007681e-03\n", + "20 X_c4 0.719996 0.467993 3.309516 1.876613e+01\n", + "21 X_pro 0.974882 0.931822 0.341760 2.539085e-01\n", + "22 X_ac 0.999419 0.998422 0.975409 1.714192e+00\n", + "23 X_h2 0.954056 0.875295 0.387042 4.734013e-01\n", + "24 X_I 0.998264 0.995289 0.290966 2.427914e-01\n", + "25 VolumetricFlowrate 1.000000 1.000000 0.000047 3.134991e-09" + ] + }, + "execution_count": 1, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "from performance_estimation import display_performace\n", + "display_performace( method=\"poly\", \n", + " path=\"./results/\",)" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "id": "26c6b1bf", + "metadata": {}, + "outputs": [], + "source": [ + "#TODO:from performance_estimation import display_plot\n", + "#display_plot()\n", + "\n" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "watertap", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.10.14" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/watertap/flowsheets/METAB/Integration_Workflow_Tutorial/performance_estimation.py b/watertap/flowsheets/METAB/Integration_Workflow_Tutorial/performance_estimation.py new file mode 100644 index 0000000000..19c4e25252 --- /dev/null +++ b/watertap/flowsheets/METAB/Integration_Workflow_Tutorial/performance_estimation.py @@ -0,0 +1,103 @@ +################################################################################# +# WaterTAP Copyright (c) 2020-2025, The Regents of the University of California, +# through Lawrence Berkeley National Laboratory, Oak Ridge National Laboratory, +# National Renewable Energy Laboratory, and National Energy Technology +# Laboratory (subject to receipt of any required approvals from the U.S. Dept. +# of Energy). All rights reserved. +# +# Please see the files COPYRIGHT.md and LICENSE.md for full copyright and license +# information, respectively. These files are also available online at the URL +# "https://github.com/watertap-org/watertap/" +################################################################################# +import json +import pandas as pd +import PyPDF2 +from pdf2image import convert_from_path +from IPython.display import display + + +def get_data( + tool="pysmo", + input_data_file="./results/input_data.csv", + output_data_file="./results/output_data.csv", +): + input_data = pd.read_csv(input_data_file, header=0) + # print(input_data) + output_data = pd.read_csv(output_data_file, header=0).iloc[:, 1:] + # print(output_data) + feed_data = pd.concat([input_data, output_data], axis=1) + return feed_data, input_data, output_data + + +def performance_estimiation( + method="poly", # "rbf"#"kri"alamo' + path="./results/", +): + method_list = [] + file = path + method + "_surrogate.json" + + with open(file, "r") as file: + data = json.load(file) + + if method == "poly": + metrics_sum = pd.DataFrame() + for ele in data["model_encoding"]: + metrics = data["model_encoding"][ele]["attr"]["errors"] + metrics["Comp"] = ele + # print(metrics) + for key in metrics: + metrics[key] = [metrics[key]] + # print(metrics) + df = pd.DataFrame.from_dict(metrics) + metrics_sum = pd.concat([metrics_sum, df]) + + elif method == "kri": + metrics_sum = pd.DataFrame() + for ele in data["model_encoding"]: + metrics = {} + metrics["R2"] = [data["model_encoding"][ele]["attr"]["training_R2"]] + metrics["RMSE"] = [data["model_encoding"][ele]["attr"]["training_rmse"]] + metrics["Comp"] = [ele] + df = pd.DataFrame.from_dict(metrics) + metrics_sum = pd.concat([metrics_sum, df]) + + elif method == "rbf": + metrics_sum = pd.DataFrame() + for ele in data["model_encoding"]: + metrics = {} + metrics["R2"] = [data["model_encoding"][ele]["attr"]["R2"]] + metrics["RMSE"] = [data["model_encoding"][ele]["attr"]["rmse"]] + metrics["Comp"] = [ele] + df = pd.DataFrame.from_dict(metrics) + metrics_sum = pd.concat([metrics_sum, df]) + + return metrics_sum + + +def display_performace(method="poly", path="./results/"): + metrics = performance_estimiation(method=method, path=path) + if method == "poly": + display_metrics = pd.DataFrame() + display_metrics["Predicted Variables"] = metrics["Comp"] + display_metrics["R^2"] = metrics["R2"] + display_metrics["Adjusted R^2"] = metrics["Adjusted R2"] + display_metrics["MAE"] = metrics["MAE"] + display_metrics["MSE"] = metrics["MSE"] + display_metrics.index = range(1, len(display_metrics) + 1) + return display_metrics + + +def display_plot(method="poly", path="./results/"): + + file_path = path + method + "_parity.pdf" + + # Convert PDF pages to images + pages = convert_from_path(file_path) + + # Get the first page as an image + first_page_image = pages[0] + + # Display in Jupyter Notebook + display(first_page_image) + + # NEED poppler for Windows diff --git a/watertap/flowsheets/METAB/Integration_Workflow_Tutorial/solution.pickle b/watertap/flowsheets/METAB/Integration_Workflow_Tutorial/solution.pickle new file mode 100644 index 0000000000..c25352a6bd Binary files /dev/null and b/watertap/flowsheets/METAB/Integration_Workflow_Tutorial/solution.pickle differ diff --git a/watertap/flowsheets/METAB/Integration_Workflow_Tutorial/surrogate_model_generator.py b/watertap/flowsheets/METAB/Integration_Workflow_Tutorial/surrogate_model_generator.py new file mode 100644 index 0000000000..b0215c1f5a --- /dev/null +++ b/watertap/flowsheets/METAB/Integration_Workflow_Tutorial/surrogate_model_generator.py @@ -0,0 +1,222 @@ +################################################################################# +# WaterTAP Copyright (c) 2020-2025, The Regents of the University of California, +# through Lawrence Berkeley National Laboratory, Oak Ridge National Laboratory, +# National Renewable Energy Laboratory, and National Energy Technology +# Laboratory (subject to receipt of any required approvals from the U.S. Dept. +# of Energy). All rights reserved. +# +# Please see the files COPYRIGHT.md and LICENSE.md for full copyright and license +# information, respectively. These files are also available online at the URL +# "https://github.com/watertap-org/watertap/" +################################################################################# + + +import os +import numpy as np +import pandas as pd + +# Import Pyomo libraries +from pyomo.environ import ( + ConcreteModel, + SolverFactory, + value, + Var, + Constraint, + Set, + Objective, + maximize, +) +from pyomo.common.timing import TicTocTimer + +# Import IDAES libraries +from idaes.core.surrogate.sampling.data_utils import split_training_validation +from idaes.core.surrogate.pysmo_surrogate import PysmoPolyTrainer, PysmoSurrogate +from idaes.core.surrogate.plotting.sm_plotter import ( + surrogate_scatter2D, + surrogate_parity, + surrogate_residual, +) +from idaes.core.surrogate.surrogate_block import SurrogateBlock +from idaes.core import FlowsheetBlock + +from idaes.core.surrogate.pysmo_surrogate import ( + PysmoPolyTrainer, + PysmoRBFTrainer, + PysmoKrigingTrainer, + PysmoSurrogate, +) +from idaes.core.surrogate.alamopy import AlamoTrainer, AlamoSurrogate + + +def get_data( + tool="pysmo", + input_data_file="./results/input_data.csv", + output_data_file="./results/output_data.csv", +): + input_data = pd.read_csv(input_data_file, header=0) + # print(input_data) + output_data = pd.read_csv(output_data_file, header=0).iloc[:, 1:] + # print(output_data) + feed_data = pd.concat([input_data, output_data], axis=1) + return feed_data, input_data, output_data + + +def outputs_selections(output_data): + outputs_list = [ + "S_su", + "S_aa", + "S_fa", + "S_va", + "S_bu", + "S_pro", + "S_ac", + "S_h2", + "S_ch4", + "S_IC", + "S_IN", + "S_I", + "X_c", + "X_ch", + "X_pr", + "X_li", + "X_su", + "X_aa", + "X_fa", + "X_c4", + "X_pro", + "X_ac", + "X_h2", + "X_I", + "VolumetricFlowrate", + ] + + # output_data = output_data[(output_data >= 0).all(axis=1)] + # print(output_data) + output_data.columns = output_data.columns.str.replace(" ", "") + output_data = output_data[outputs_list] + + # print(output_data) + + return output_data + + +def gen_surrogate_model( + tool="idaes", method="poly", feed_data=None, input_data=None, output_data=None +): + if feed_data == None: + feed_data = pd.concat([input_data, output_data], axis=1) + + input_labels = list(input_data.columns) + output_labels = list(output_data.columns) + xmin, xmax = input_data.min().tolist(), input_data.max().tolist() + input_bounds = { + input_labels[i]: (xmin[i], xmax[i]) for i in range(len(input_labels)) + } + if method == "poly": + # Create PySMO trainer object + trainer = PysmoPolyTrainer( + input_labels=input_labels, + output_labels=output_labels, + training_dataframe=feed_data, + ) + + # Set PySMO options + trainer.config.maximum_polynomial_order = 6 + trainer.config.multinomials = True + trainer.config.training_split = 0.8 + trainer.config.number_of_crossvalidations = 3 + # Train surrogate (calls PySMO through IDAES Python wrapper) + poly_train = trainer.train_surrogate() + + # trainer._get_metrics() + + poly_surr = PysmoSurrogate( + poly_train, input_labels, output_labels, input_bounds + ) + + poly_surr.save_to_file( + "./results/{}_surrogate.json".format(method), overwrite=True + ) + + surrogate_parity( + poly_surr, feed_data, filename="./results/{}_parity.pdf".format(method) + ) + + elif method == "kri": + trainer = PysmoKrigingTrainer( + input_labels=input_labels, + output_labels=output_labels, + training_dataframe=feed_data, + ) + # Set PySMO options + trainer.config.numerical_gradients = True + trainer.config.regularization = True + # Train surrogate (calls PySMO through IDAES Python wrapper) + krig_train = trainer.train_surrogate() + + krig_surr = PysmoSurrogate( + krig_train, input_labels, output_labels, input_bounds + ) + krig_surr.save_to_file( + "./results/{}_surrogate.json".format(method), overwrite=True + ) + surrogate_parity( + krig_surr, feed_data, filename="./results/{}_parity.pdf".format(method) + ) + + elif method == "rbf": + trainer = PysmoRBFTrainer( + input_labels=input_labels, + output_labels=output_labels, + training_dataframe=feed_data, + ) + + trainer.config.basis_function = "cubic" + rbf_train = trainer.train_surrogate() + rbf_surr = PysmoSurrogate(rbf_train, input_labels, output_labels, input_bounds) + rbf_surr.save_to_file( + "./results/{}_surrogate.json".format(method), overwrite=True + ) + surrogate_parity( + rbf_surr, feed_data, filename="./results/{}_parity.pdf".format(method) + ) + + elif method == "alamo": + trainer = AlamoTrainer( + input_labels=input_labels, + output_labels=output_labels, + training_dataframe=feed_data, + ) + trainer.config.constant = 1 + trainer.config.linfcns = 1 + trainer.config.expfcns = 1 + trainer.config.logfcns = 1 + trainer.config.sinfcns = 1 + trainer.config.cosfcns = 1 + trainer.config.monomialpower = [2, 3, 4] + trainer.config.multi2power = [1, 2, 3] + trainer.config.multi3power = [1, 2, 3] + success, alm_surr, msg = trainer.train_surrogate() + surrogate_expressions = trainer._results["Model"] + alm_surr = AlamoSurrogate( + surrogate_expressions, input_labels, output_labels, input_bounds + ) + alm_surr.save_to_file( + "./results/{}_surrogate.json".format(method), overwrite=True + ) + surrogate_parity( + alm_surr, feed_data, filename="./results/{}_parity.pdf".format(method) + ) + + +if __name__ == "__main__": + + feed_data, input_data, output_data = get_data() + output_data = outputs_selections(output_data) + gen_surrogate_model( + tool="idaes", + method="poly", # kri, poly,rbf,alamo + feed_data=feed_data, + input_data=input_data, + output_data=output_data, + ) diff --git a/watertap/flowsheets/METAB/Integration_Workflow_Tutorial/workflow_steps.png b/watertap/flowsheets/METAB/Integration_Workflow_Tutorial/workflow_steps.png new file mode 100644 index 0000000000..73def6dd2c Binary files /dev/null and b/watertap/flowsheets/METAB/Integration_Workflow_Tutorial/workflow_steps.png differ