"""E916 six-cell conservative extraction teaching model, NOT hardware control.""" from __future__ import annotations import copy,json,math from asset_runtime import _annotations as _ann from pathlib import Path from asset_runtime.mt_hx204 import ActionRejected,number,obj,BOOL,TEXT from asset_runtime.antonpaar_abbematadvanced import validate ROOT=Path(__file__).resolve().parents[2];ASSET_TYPE_ID='instrument.buchi_speedextractore';CATALOG_ID='CHEM-028';PROTOCOL_VERSION='1.0.0';TEMPLATE_REL='assets/reactions/buchi_speedextractore_extraction_library/templates.json';LIB=ROOT/Path(TEMPLATE_REL).parent PHASE={'type':'string','enum':['idle','running','succeeded','cancelled','failed']} def arr(s):return {'type':'array','items':s} def nullable(s):return {'anyOf':[s,{'type':'null'}]} MASS=number('kg',0);VOL=number('m^3',0);PRESS=number('Pa',0);TEMP=number('K',273.15,473.15);FRAC=number('1',0,1) SOLVENTS=['acetone','ethanol','methanol','n_hexane'];INT=lambda lo,hi:{'type':'integer','minimum':lo,'maximum':hi,'x-unit':'1'} PLANT=obj({'ambient_k':number('K',288.15,303.15),'ambient_pa':number('Pa',80000,110000),'reservoir_m3':arr(number('m^3',0,.02)),'nitrogen_gauge_pa':number('Pa',6e5,1e6),'nitrogen_mol':number('mol',.001,1000),'nitrogen_mol_s_per_cell':number('mol/s',1e-6,.01),'exhaust_connected':BOOL,'dry_matrix_reviewed':BOOL,'thermal_tau_s':number('s',.5,300),'pressure_tau_s':number('s',.1,30),'discharge_m3_s_per_cell':number('m^3/s',1e-9,1e-5),'residual_holdup_fraction':number('1',0,.2),'vial_capacity_m3':number('m^3',60e-6,240e-6),'coefficient_evidence':TEXT}) EXAMPLE=dict(ambient_k=295.15,ambient_pa=101325.,reservoir_m3=[.001]*4,nitrogen_gauge_pa=7e5,nitrogen_mol=10.,nitrogen_mol_s_per_cell=.001,exhaust_connected=True,dry_matrix_reviewed=True,thermal_tau_s=10.,pressure_tau_s=1.,discharge_m3_s_per_cell=2e-6,residual_holdup_fraction=.02,vial_capacity_m3=240e-6,coefficient_evidence='synthetic_host_heat_hydraulic_transfer_and_holdup; NOT factory calibration') METHOD=obj({'temperature_k':number('K',303.15,473.15),'pressure_gauge_pa':number('Pa',5e6,15e6),'cycles':INT(1,10),'hold_s':number('s',0,3600),'discharge_s':number('s',0,3600),'pump_total_m3_s':number('m^3/s',1e-6/60,50e-6/60),'solvent_fractions':arr(FRAC),'solvent_flush_s':number('s',0,540),'nitrogen_flush_s':number('s',60,1800)}) METHOD_EXAMPLE=dict(temperature_k=373.15,pressure_gauge_pa=10e6,cycles=2,hold_s=30.,discharge_s=30.,pump_total_m3_s=50e-6/60,solvent_fractions=[.5,.5,0.,0.],solvent_flush_s=0.,nitrogen_flush_s=60.) SAMPLE=obj({'position':INT(0,5),'sample_id':TEXT,'substance_id':TEXT,'cell_volume_m3':{'type':'number','enum':[10e-6,20e-6,40e-6],'x-unit':'m^3'},'matrix_mass_kg':number('kg',1e-9,.1),'matrix_solid_volume_m3':number('m^3',1e-10,39e-6),'target_mass_kg':number('kg',1e-15,.001),'kd_m3_kg_by_solvent':arr(number('m^3/kg',1e-8,1e3)),'mass_transfer_s_inv':number('1/s',1e-6,10),'activation_energy_j_mol':number('J/mol',0,1e5),'adsorption_energy_j_mol':number('J/mol',0,1e5),'solubility_kg_m3':number('kg/m^3',1e-9,1000),'degradation_s_inv':number('1/s',0,1),'gripper_confirmed':BOOL,'parameters_evidence':TEXT}) SAMPLE_EXAMPLE=dict(position=0,sample_id='soil_1',substance_id='phenol',cell_volume_m3=20e-6,matrix_mass_kg=.005,matrix_solid_volume_m3=5e-6,target_mass_kg=1e-6,kd_m3_kg_by_solvent=[.0001,.0002,.00015,.01],mass_transfer_s_inv=.02,activation_energy_j_mol=10000.,adsorption_energy_j_mol=5000.,solubility_kg_m3=10.,degradation_s_inv=0.,gripper_confirmed=True,parameters_evidence='synthetic_host_soil_partition_transfer; NOT measured E916 recovery') RESULT=obj({'phase':PHASE,'stage':TEXT,'fault':TEXT,'temperature_k':nullable(TEMP),'max_pressure_gauge_pa':nullable(PRESS),'cycle':INT(0,10),'stage_elapsed_s':number('s',0),'evidence':TEXT,'template_source':TEXT}) ITEM=obj({'position':INT(0,5),'sample_id':TEXT,'substance_id':TEXT,'extract_target_kg':MASS,'residual_target_kg':MASS,'degraded_target_kg':MASS,'matrix_mass_kg':MASS,'extract_solvent_m3':VOL,'residual_solvent_m3':VOL,'modeled_absolute_recovery_fraction':FRAC,'measured_e916_recovery_fraction':{'type':'null'},'reference_ase_soxtec_ratio':number('1',0),'reference_instrument':TEXT}) PRODUCT=obj({'items':arr(ITEM),'evidence':TEXT,'template_source':TEXT}) REFERENCE=obj({'substance_id':TEXT,'name':TEXT,'ase_soxtec_ratio':number('1',0),'measured_e916_recovery_fraction':{'type':'null'},'source':TEXT,'conditions':TEXT,'evidence':TEXT,'template_source':TEXT}) CAPS={ 'power.set':(obj({'enabled':BOOL}),obj({'enabled':BOOL}),['power_inlet'],'电源；断电关闭主动阀，不消除残压','device_command','agent',{'enabled':True},['power.enabled','cycle.phase']), 'shield.set_lift':(obj({'lift_m':number('m',0,.18)}),obj({'lift_m':number('m',0,.18)}),['shield'],'上推屏；只在非运行、脱压、两升降架降下时移动','device_command','agent',{'lift_m':.18},['shield.lift_m']), 'drawer.set_extension':(obj({'extension_m':number('m',0,.16)}),obj({'extension_m':number('m',0,.16)}),['heater_drawer'],'上推屏后向前抽加热块','device_command','agent',{'extension_m':.16},['drawer.extension_m']), 'plant.configure':(PLANT,obj({'configured':BOOL}),['pump','mixer','nitrogen_inlet','exhaust'],'有限四溶剂/氮气、宿主工程系数；仅首次','configuration','evaluator',EXAMPLE,['plant.configured']), 'method.configure':(METHOD,obj({'configured':BOOL}),['panel','pump','heater_lift'],'温压循环时间、单泵总流量、四溶剂体积分数、氮吹','configuration','agent',METHOD_EXAMPLE,['method.configured','thermal.target_k']), 'thermal.preheat':(obj({}),obj({'enabled':BOOL}),['heater_lift'],'装池前预热；step推进，不能装冷池后密封加热','device_command','agent',{},['thermal.preheat_enabled']), 'sample.configure':(SAMPLE,obj({'configured':BOOL,'attachment_event':TEXT}),['heater_lift','cell_0','cell_1','cell_2','cell_3','cell_4','cell_5'],'宿主装入干燥/已审查固体；六位置必须同容量','configuration','evaluator',SAMPLE_EXAMPLE,['sample.configured']), 'acquisition.start':(obj({}),obj({'phase':PHASE,'operation_id':TEXT}),['pump','media_valve','outlet_valve','heater_lift','collection_rack'],'密封、气密代理、充液、分级升压、保持、排液、最终冲洗/氮吹、解封','device_command','agent',{},['cycle.phase','cycle.stage']), 'acquisition.stop':(obj({}),obj({'phase':PHASE}),['media_valve','pump'],'暂停/取消主动动作；保留残压/库存，热和传质继续','device_command','agent',{},['cycle.phase']), 'acquisition.abort':(obj({}),obj({'phase':PHASE}),['media_valve','outlet_valve'],'宿主有序终止：排液、氮吹、解封；不是第三次急停固件','device_command','agent',{},['cycle.phase','cycle.stage']), 'extraction.measure':(obj({}),RESULT,['display_digits','pressure_sensor_0'],'理想读数及阶段；不是校准仪表','query','agent',{},[]), 'product.read':(obj({}),PRODUCT,['collection_rack','heater_lift'],'宿主条件回收率与真实跨仪器参考比值分开','query','evaluator',{},[]), 'reference.lookup':(obj({'substance_id':TEXT}),REFERENCE,['display_digits'],'54真实ASE/Soxtec比较数据，不能当本机绝对回收率','query','agent',{'substance_id':'phenol'},[]), 'sample.unload':(obj({'position':INT(0,5),'sample_id':TEXT,'gripper_confirmed':BOOL}),obj({'unloaded':BOOL,'attachment_event':TEXT}),['heater_lift','collection_rack'],'完整或有序终止后，开屏抽块，用夹具取池','configuration','evaluator',{'position':0,'sample_id':'soil_1','gripper_confirmed':True},['truth.removed_target_kg'])} SLOTS={} def slot(k,s,u,o='derived',v='agent',c='display_digits',w=None):SLOTS[k]=(s,u,o,v,[c],w) slot('power.enabled',BOOL,'1','setpoint',c='power_inlet',w=('power.set','enabled'));slot('shield.lift_m',number('m',0,.18),'m','scene',c='shield',w=('shield.set_lift','lift_m'));slot('drawer.extension_m',number('m',0,.16),'m','scene',c='heater_drawer',w=('drawer.set_extension','extension_m')) for k,c in [('heater.lift_m','heater_lift'),('rack.lift_m','collection_rack')]:slot(k,number('m',0,.035),'m','scene',c=c) for k,s,u in [('plant.configured',BOOL,'1'),('sample.configured',BOOL,'1'),('method.configured',BOOL,'1'),('thermal.preheat_enabled',BOOL,'1'),('thermal.target_k',nullable(TEMP),'K'),('thermal.indicated_k',nullable(TEMP),'K'),('pressure.max_gauge_pa',nullable(PRESS),'Pa'),('cycle.phase',PHASE,'1'),('cycle.stage',TEXT,'1'),('cycle.fault',TEXT,'1'),('cycle.index',INT(0,10),'1'),('cycle.elapsed_s',number('s',0),'s'),('cycle.stage_elapsed_s',number('s',0),'s')]:slot(k,s,u) for k,u in [('initial_target_kg','kg'),('sorbed_target_kg','kg'),('dissolved_target_kg','kg'),('extract_target_kg','kg'),('degraded_target_kg','kg'),('removed_target_kg','kg'),('initial_solvent_m3','m^3'),('reservoir_solvent_m3','m^3'),('cell_solvent_m3','m^3'),('extract_solvent_m3','m^3'),('waste_solvent_m3','m^3'),('removed_solvent_m3','m^3'),('initial_nitrogen_mol','mol'),('remaining_nitrogen_mol','mol'),('exhaust_nitrogen_mol','mol')]:slot('truth.'+k,number(u,0),u,'process_truth','evaluator','heater_lift') class BuchiSpeedextractoreRuntime: def __init__(self,instance_id='speedextractor_01'): self.instance_id=instance_id;self.time_s=0.;self.revision=0;self.powered=False;self.shield=0.;self.drawer=0.;self.heater=0.;self.rack=0.;self.plant=None;self.method=None;self.cells={};self.phase='idle';self.stage='standby';self.fault='';self.elapsed_s=0.;self.stage_elapsed=0.;self.cycle=0;self.operation_id=None;self._operation_count=0;self.preheat=False;self.temperature=295.15;self.reservoir=[0.]*4;self.waste=[0.]*4;self.nitrogen=0.;self.nitrogen_out=0.;self.aborting=False;self.history=[];self.next_sample=0.;self.templates={x['substance_id']:x for x in json.loads((ROOT/TEMPLATE_REL).read_text())['templates']};self.solvents={x['substance_id']:x for x in json.loads((LIB/'solvents.json').read_text())['solvents']};self._principals={'__public_agent__':'agent'};self._requests={};self._owners={} def register_principal(self,principal_id,visibility='agent'): if visibility not in ('agent','evaluator','debug'):raise ActionRejected('INVALID_ARGUMENT') if principal_id in self._principals:raise ActionRejected('REQUEST_CONFLICT') self._principals[principal_id]=visibility def session(self,principal_id='__public_agent__'): if principal_id not in self._principals:raise ActionRejected('ACCESS_DENIED') return BuchiSpeedextractoreSession(self,principal_id) def describe(self):return self.session().describe(instance_id=self.instance_id) def _maxp(self):return max((c['pressure'] for c in self.cells.values()),default=0.) def _inventory(self): active=[c for c in self.cells.values() if not c['removed']];removed=[c for c in self.cells.values() if c['removed']] return dict(initial_target_kg=sum(c['spec']['target_mass_kg'] for c in self.cells.values()),sorbed_target_kg=sum(c['sorbed'] for c in active),dissolved_target_kg=sum(c['dissolved'] for c in active),extract_target_kg=sum(c['extract'] for c in active),degraded_target_kg=sum(c['degraded'] for c in active),removed_target_kg=sum(c['sorbed']+c['dissolved']+c['extract']+c['degraded'] for c in removed),initial_solvent_m3=sum(self.plant['reservoir_m3']) if self.plant else 0.,reservoir_solvent_m3=sum(self.reservoir),cell_solvent_m3=sum(sum(c['liquid']) for c in active),extract_solvent_m3=sum(sum(c['vial']) for c in active),waste_solvent_m3=sum(self.waste),removed_solvent_m3=sum(sum(c['liquid'])+sum(c['vial']) for c in removed),initial_nitrogen_mol=self.plant['nitrogen_mol'] if self.plant else 0.,remaining_nitrogen_mol=self.nitrogen,exhaust_nitrogen_mol=self.nitrogen_out) def _values(self): v={'power.enabled':self.powered,'shield.lift_m':self.shield,'drawer.extension_m':self.drawer,'heater.lift_m':self.heater,'rack.lift_m':self.rack,'plant.configured':self.plant is not None,'sample.configured':bool(self.cells),'method.configured':self.method is not None,'thermal.preheat_enabled':self.preheat,'thermal.target_k':self.method['temperature_k'] if self.method else None,'thermal.indicated_k':self.temperature if self.powered else None,'pressure.max_gauge_pa':self._maxp() if self.powered else None,'cycle.phase':self.phase,'cycle.stage':self.stage,'cycle.fault':self.fault,'cycle.index':self.cycle,'cycle.elapsed_s':self.elapsed_s,'cycle.stage_elapsed_s':self.stage_elapsed};v.update({'truth.'+k:x for k,x in self._inventory().items()});return v def read(self,visibility='agent'):return copy.deepcopy({k:v for k,v in self._values().items() if visibility!='agent' or SLOTS[k][3]=='agent'}) def _measure(self):return dict(phase=self.phase,stage=self.stage,fault=self.fault,temperature_k=self.temperature if self.powered else None,max_pressure_gauge_pa=self._maxp() if self.powered else None,cycle=self.cycle,stage_elapsed_s=self.stage_elapsed,evidence='synthetic_host_lumped_partition_and_control; NOT validated recovery or safety',template_source=TEMPLATE_REL) def _product(self): items=[] for i,c in self.cells.items(): s=c['spec'];ref=self.templates[s['substance_id']];items.append(dict(position=i,sample_id=s['sample_id'],substance_id=s['substance_id'],extract_target_kg=c['extract'],residual_target_kg=c['sorbed']+c['dissolved'],degraded_target_kg=c['degraded'],matrix_mass_kg=s['matrix_mass_kg'],extract_solvent_m3=sum(c['vial']),residual_solvent_m3=sum(c['liquid']),modeled_absolute_recovery_fraction=min(1.,c['extract']/s['target_mass_kg']),measured_e916_recovery_fraction=None,reference_ase_soxtec_ratio=ref['values']['ase_to_soxtec_recovery_ratio'],reference_instrument=ref['conditions']['instrument'])) return dict(items=items,evidence='synthetic_absolute_yield_from_host_Kd_transfer; measured_literature_relative_ASE200_to_Soxtec_is_NOT_E916_yield',template_source=TEMPLATE_REL) def saturation_pressure(self,temperature,volume_fractions): total=0.;parts=[] for sid,f in zip(SOLVENTS,volume_fractions): s=self.solvents[sid];points=s['vapor_pressure_reference_points'];t=temperature if not points[0]['temperature_k']<=t<=points[-1]['temperature_k']:raise ActionRejected('TEMPLATE_RANGE_UNAVAILABLE') j=min(len(points)-2,int((t-points[0]['temperature_k'])/5));lo,hi=points[j:j+2];weight=(t-lo['temperature_k'])/(hi['temperature_k']-lo['temperature_k']);ps=math.exp((1-weight)*math.log(lo['pressure_pa'])+weight*math.log(hi['pressure_pa']));moles=f*s['density_298_15_kg_m3']/s['molar_mass_kg_mol'];parts.append((moles,ps));total+=moles return sum(n*p for n,p in parts)/total if total else 0. def invoke(self,capability,**a): if capability not in CAPS:raise ActionRejected('UNKNOWN_CAPABILITY') validate(CAPS[capability][0],a) for k in ('position','cycles'): if k in a and (isinstance(a[k],bool) or not isinstance(a[k],int) or not (1<=a[k]<=10 if k=='cycles' else 0<=a[k]<=5)):raise ActionRejected('INVALID_ARGUMENT') if self.phase=='running' and CAPS[capability][4]!='query' and capability not in ('power.set','acquisition.stop','acquisition.abort'):raise ActionRejected('BUSY') if capability=='power.set': self.powered=a['enabled'] if not self.powered and self.phase=='running':self.phase='cancelled' out=a elif capability in ('shield.set_lift','drawer.set_extension'): if self._maxp()>1e5 or self.heater>1e-9 or self.rack>1e-9:raise ActionRejected('PRECONDITION_FAILED') if capability=='shield.set_lift': if a['lift_m']<.179 and self.drawer>1e-9:raise ActionRejected('PRECONDITION_FAILED') self.shield=a['lift_m'] else: if self.shield<.179:raise ActionRejected('PRECONDITION_FAILED') self.drawer=a['extension_m'] out=a elif capability=='plant.configure': if self.plant or not a['exhaust_connected'] or not a['dry_matrix_reviewed'] or len(a['reservoir_m3'])!=4 or not a['coefficient_evidence']:raise ActionRejected('PRECONDITION_FAILED') self.plant=copy.deepcopy(a);self.reservoir=list(a['reservoir_m3']);self.nitrogen=a['nitrogen_mol'];self.temperature=a['ambient_k'];out={'configured':True} elif capability=='method.configure': f=a['solvent_fractions'] if self._operation_count or self.cells or len(f)!=4 or abs(sum(f)-1)>1e-9:raise ActionRejected('PRECONDITION_FAILED') if a['pressure_gauge_pa']/3+101325<1.1*self.saturation_pressure(a['temperature_k'],f):raise ActionRejected('LIQUID_PHASE_GUARD') self.method=copy.deepcopy(a);out={'configured':True} elif capability=='thermal.preheat': if not self.powered or not self.plant or not self.method or self.cells or self.heater>0:raise ActionRejected('PRECONDITION_FAILED') self.preheat=True;out={'enabled':True} elif capability=='sample.configure': if not self.plant or not self.method or not self.preheat or abs(self.temperature-self.method['temperature_k'])>1 or self.shield<.179 or self.drawer<.159 or not a['gripper_confirmed'] or self._operation_count or a['position'] in self.cells or not a['sample_id'] or any(c['spec']['sample_id']==a['sample_id'] for c in self.cells.values()) or a['matrix_solid_volume_m3']>=a['cell_volume_m3']*.9 or a['target_mass_kg']>a['matrix_mass_kg']*.01 or len(a['kd_m3_kg_by_solvent'])!=4 or not a['parameters_evidence']:raise ActionRejected('PRECONDITION_FAILED') if a['substance_id'] not in self.templates:raise ActionRejected('TEMPLATE_RANGE_UNAVAILABLE') if any(c['spec']['cell_volume_m3']!=a['cell_volume_m3'] for c in self.cells.values()):raise ActionRejected('PRECONDITION_FAILED') self.cells[a['position']]=dict(spec=copy.deepcopy(a),pressure=0.,liquid=[0.]*4,vial=[0.]*4,sorbed=a['target_mass_kg'],dissolved=0.,extract=0.,degraded=0.,removed=False);out=dict(configured=True,attachment_event='host_attach:'+a['sample_id']) elif capability=='acquisition.start': if not self.powered or not self.plant or not self.method or not self.cells or any(c['removed'] for c in self.cells.values()) or self.shield>1e-9 or self.drawer>1e-9 or self.phase not in ('idle','cancelled') or self.stage=='complete' or abs(self.temperature-self.method['temperature_k'])>1:raise ActionRejected('PRECONDITION_FAILED') if not self._operation_count:self._next('sealing');self.cycle=1 self.phase='running';self._operation_count+=1;self.operation_id=self.instance_id+':'+str(self._operation_count);out=dict(phase=self.phase,operation_id=self.operation_id) elif capability=='acquisition.stop': if self.phase!='running':raise ActionRejected('PRECONDITION_FAILED') self.phase='cancelled';out=dict(phase=self.phase) elif capability=='acquisition.abort': if not self.powered or not self._operation_count or self.phase not in ('running','cancelled') or self.stage=='complete':raise ActionRejected('PRECONDITION_FAILED') self.aborting=True;self.phase='running';self._next('discharge');out=dict(phase=self.phase) elif capability=='extraction.measure':return self._measure() elif capability=='product.read':return self._product() elif capability=='reference.lookup': q=self.templates.get(a['substance_id']) if q is None:raise ActionRejected('TEMPLATE_RANGE_UNAVAILABLE') return dict(substance_id=q['substance_id'],name=q['name'],ase_soxtec_ratio=q['values']['ase_to_soxtec_recovery_ratio'],measured_e916_recovery_fraction=None,source=q['source'],conditions=json.dumps(q['conditions'],ensure_ascii=False),evidence=q['evidence'],template_source=TEMPLATE_REL) elif capability=='sample.unload': c=self.cells.get(a['position']) if not c or c['spec']['sample_id']!=a['sample_id'] or c['removed'] or self.stage!='complete' or self._maxp()>1e5 or self.shield<.179 or self.drawer<.159 or not a['gripper_confirmed']:raise ActionRejected('PRECONDITION_FAILED') c['removed']=True;out=dict(unloaded=True,attachment_event='host_release:'+a['sample_id']) self.revision+=1;return copy.deepcopy(out) def _next(self,stage): self.stage=stage;self.stage_elapsed=0.;self.history.append(dict(time_s=self.time_s,stage=stage,cycle=self.cycle)) def _fail(self,reason):self.phase='failed';self.fault=reason def _feed(self,c,vol): f=self.method['solvent_fractions'];v=min([vol]+[self.reservoir[i]/x for i,x in enumerate(f) if x>0]) for i,x in enumerate(f):self.reservoir[i]-=v*x;c['liquid'][i]+=v*x if v+1e-15space+1e-15:self._fail('collection_vial_full');x=max(0.,space) frac=x/v if v else 0.;m=c['dissolved']*frac;c['dissolved']-=m;c['extract']+=m for i in range(4):x=c['liquid'][i]*frac;c['liquid'][i]-=x;c['vial'][i]+=x def _transfer(self,c,h): if c['removed']:return s=c['spec'];v=sum(c['liquid']);t=self.temperature;total=c['sorbed']+c['dissolved'] if v>1e-15: kd=math.exp(sum(c['liquid'][i]/v*math.log(s['kd_m3_kg_by_solvent'][i]) for i in range(4)))*math.exp(s['adsorption_energy_j_mol']/8.314462618*(1/t-1/298.15));eq=min(total*v/(v+kd*s['matrix_mass_kg']),s['solubility_kg_m3']*v);k=s['mass_transfer_s_inv']*math.exp(s['activation_energy_j_mol']/8.314462618*(1/298.15-1/t));delta=(eq-c['dissolved'])*-math.expm1(-k*h);delta=max(-c['dissolved'],min(c['sorbed'],delta));c['sorbed']-=delta;c['dissolved']+=delta d=-math.expm1(-s['degradation_s_inv']*h) for key in ('sorbed','dissolved'):x=c[key]*d;c[key]-=x;c['degraded']+=x def _gas(self,h): requested=self.plant['nitrogen_mol_s_per_cell']*len(self.cells)*h;x=min(self.nitrogen,requested);self.nitrogen-=x;self.nitrogen_out+=x if x+1e-12=.035 and self.rack>=.035:self._next('tightness') elif self.stage=='tightness': self._gas(h) if self.stage_elapsed>=10 and self.phase=='running':self._next('fill') elif self.stage=='fill': for c in self.cells.values():self._feed(c,min(m['pump_total_m3_s']/6*h,max(0.,c['spec']['cell_volume_m3']-c['spec']['matrix_solid_volume_m3']-sum(c['liquid'])))) if self.phase=='running' and all(abs(sum(c['liquid'])-(c['spec']['cell_volume_m3']-c['spec']['matrix_solid_volume_m3']))<1e-12 for c in self.cells.values()):self._next('heatup_1') elif self.stage.startswith('heatup_') or self.stage=='hold': fraction={'heatup_1':1/3,'heatup_2':2/3,'heatup_3':1.,'hold':1.}[self.stage] for c in self.cells.values():c['pressure']+=(m['pressure_gauge_pa']*fraction-c['pressure'])*-math.expm1(-h/p['pressure_tau_s']) dwell=10*next(iter(self.cells.values()))['spec']['cell_volume_m3']/20e-6 if self.stage.startswith('heatup_') and self.stage_elapsed>=dwell and all(abs(c['pressure']-m['pressure_gauge_pa']*fraction)<1e4 for c in self.cells.values()) and abs(self.temperature-m['temperature_k'])<=1:self._next({'heatup_1':'heatup_2','heatup_2':'heatup_3','heatup_3':'hold'}[self.stage]) elif self.stage=='hold' and self.stage_elapsed>=m['hold_s']:self._next('discharge') elif self.stage=='discharge': for c in self.cells.values(): c['pressure']*=math.exp(-h/p['pressure_tau_s']);free=c['spec']['cell_volume_m3']-c['spec']['matrix_solid_volume_m3'];self._drain(c,p['discharge_m3_s_per_cell']*h,free*p['residual_holdup_fraction']) drained=all(sum(c['liquid'])<=(c['spec']['cell_volume_m3']-c['spec']['matrix_solid_volume_m3'])*p['residual_holdup_fraction']+1e-12 for c in self.cells.values()) if self.phase=='running' and drained and self._maxp()<=1e5 and self.stage_elapsed>=m['discharge_s']: if self.cycle0 and not self.aborting else 'nitrogen_flush') elif self.stage=='solvent_flush': for c in self.cells.values(): v=m['pump_total_m3_s']/6*h;self._feed(c,v);self._drain(c,v) if self.stage_elapsed>=m['solvent_flush_s'] and self.phase=='running':self._next('nitrogen_flush') elif self.stage=='nitrogen_flush': self._gas(h) for c in self.cells.values():self._drain(c,p['discharge_m3_s_per_cell']*h);c['pressure']*=math.exp(-h/p['pressure_tau_s']) if self.stage_elapsed>=m['nitrogen_flush_s'] and self.phase=='running' and all(sum(c['liquid'])<1e-15 for c in self.cells.values()) and self._maxp()<=1e5:self._next('release') elif self.stage=='release': self.heater=max(0.,self.heater-.01*h);self.rack=max(0.,self.rack-.01*h) if self.heater<=1e-12 and self.rack<=1e-12:self.heater=self.rack=0.;self._next('complete');self.phase='cancelled' if self.aborting else 'succeeded' for c in self.cells.values():self._transfer(c,h) self.time_s+=h def step(self,dt): if isinstance(dt,bool) or not isinstance(dt,(int,float)) or not math.isfinite(dt) or not 0