; docformat = 'rst' ;+ ; ; Main interface to work with the NASA Ames PAH IR Spectroscopic ; Database's XML file. ; ; Updated versions of the NASA Ames PAH IR Spectroscopic Database and ; more information can be found at: `www.astrochemistry.org/pahdb `. ; ; :Examples: ; Obtaining and plotting the experimental spectrum of the PAH species ; with UID = 100:: ; ; IDL> dbi = OBJ_NEW('AmesPAHdbIDLSuite', Filename='experimental.xml') ; IDL> pahs = db->GetTransitionsByUID(100) ; IDL> pahs->Plot ; IDL> OBJ_DESTROY,[pahs, dbi] ; ; :Properties: ; Filename: in, optional, type=string ; Database XML-file ; Check: in, optional, type=int ; Check the consistency of the XML-file (defaults to 1) ; Cache: in, optional, type=int ; Use the cache (defaults to 1) ; UpdateCheck: in, optional, type=int ; Check for updates to the Suite (defaults to 1) ; ; :Uses: ; AmesPAHdbIDLSuite_XMLParser,AmesPAHdbIDLSuite_Species,AmesPAHdbIDLSuite_Transitions,AmesPAHdbIDLSuite_Laboratory_Spectrum,AmesPAHdbIDLSuite_Geometry ; ; :Author: ; Dr. Christiaan Boersma ; ; :Copyright: ; BSD licensed ; ; :History: ; Changes:: ; ; 07-03-2024 ; Add search logic for n_ch and n_ch3 fields added in v4.00. Christiaan ; Boersma. ; 05-09-2024 ; Add Windows support for MD5 hashing. Christiaan Boersma. ; 10-10-2023 ; Generalize caching by adding CACHE_DIR and CACHE methods. Christiaan ; Boersma. ; 05-15-2023 ; Remove invalid search key 'atoms' in TOKENIZEWORDS. Christiaan Boersma. ; 04-11-2023 ; Initialize array with appropriate size in GETTAGBYUID. Christiaan ; Boersma. ; 12-05-2022 ; Speed up GETTAGBYUID by using HISTOGRAM. Christiaan ; Boersma. ; 10-05-2020 ; Fix typo in ExtendDatabase. Christiaan Boersma. ; 11-15-2019 ; Check the state of parsing an XML-file in PARSEFILE, which ; avoids caching invalid data. Christiaan Boersma. ; 02-12-2019 ; Fixed hitting the maximum value that can be held in a LONG in ; GETTAGBYUID by changing data type to ULONG. Ensuring returned ; UIDs reflect those found in GETTAGBYUID. Christiaan Boersma. ; 07-17-2018 ; Added EXTENDDATABASE ; 10-10-2017 ; Fixed GETUIDSCOMPLETECHARGESET to set list to !NULL when last ; last anion/neutral has been matched. Christiaan Boersma. ; 10-06-2017 ; Added GETHASH to allow retrieval of the calculated md5-sum. ; Christiaan Boersma. ; 08-11-2016 ; If md5 cannot be calculated, the basename of the database XML-file ; is used instead. Christiaan Boersma. ; 07-06-2016 ; Using now TEMPORARY to move pahdb and joined to properties of ; AmesPAHdbIDLSuite in READFILE and SEARCH, respectively. Christiaan ; Boersma. ; 07-02-2016 ; Added file_md5 as a property, now calling method FILE_MD5 only ; once in method READFILE, which sets file_md5. Affected routines ; have been updated. File_md5 is added as a tag to the pahdb ; structure. SEARCH and READFILE now print a message when saving to ; cache and both routines have been refactored to store the location ; of the cache file into a variable. READFILE now only prints the ; database header when restoring from cache. Christiaan Boersma. ; 06-29-2016 ; Remove scale-property from species. Removed extra comma from ; GETVERSION. Christiaan Boersma. ; 03-15-2016 ; Provide argument to ROUTINE_FILEPATH in INIT or compatibility with ; older version of IDL. Christiaan Boersma. ; 09-09-2015 ; Added File_WGET procedure and updated INIT to allow for update ; check (enabled with the UpdateCheck-keyword). Christiaan Boersma. ; 08-26-2015 ; Added File_MD5 procedure and updated READFILE and SEARCH ; procedures. Updated Init to read VERSION-file from current ; distribution. Christiaan Boersma. ; 04-21-2015 ; Moved stop condition to beginning of SEARCH-method. Removed ; duplicate charge tokens from TOKENIZEWORDS. Christiaan Boersma. ; 04-07-2015 ; Ensured UIDs in GetXXXXByUID are arrays, even when when called ; with scalar. Christiaan Boersma. ; 02-01-2015 ; First version of the file. Christiaan Boersma. ;- ;+ ; Retrieves the contents of the file pointed to by Url. ; ; :Params: ; Url: in, required, type=string ; URL of file ; File: out, optional, type=string ; Contents of the file pointed to by Url ; ; :Categories: ; INTERNET ; ; :Private: ;- PRO AmesPAHdbIDLSuite::File_WGET,Url,File COMPILE_OPT IDL2 ON_ERROR,2 urlC = PARSE_URL(Url) netUrl = OBJ_NEW('IDLnetUrl') netUrl->SetProperty,URL_SCHEME=urlC.scheme netUrl->SetProperty,URL_HOSTNAME=urlC.host netUrl->SetProperty,URL_PORT=urlC.port netUrl->SetProperty,URL_PATH=urlC.path netUrl->SetProperty,URL_QUERY=urlC.query netUrl->SetProperty,HEADER='User-Agent: ' + "IDL/" + !VERSION.RELEASE + ' (' + !VERSION.OS + '; ' + !VERSION.ARCH + ' like ' + !VERSION.OS_FAMILY + ')' File = STRING(netUrl->Get(/BUFFER)) netUrl->CloseConnections OBJ_DESTROY,netUrl END ;+ ; Calculates the MD5-hash of File. ; ; :Params: ; File: in, required, type=string ; File to calculate MD5 of ; Hash: out, optional, type=string ; MD5-hash of File ; Err: out, optional, type=string ; Error string ; ; :Categories: ; HASHING ; ; :Private: ;- PRO AmesPAHdbIDLSuite::File_MD5,File,Hash,Err COMPILE_OPT IDL2 ON_ERROR,2 IF !VERSION.OS_FAMILY EQ "Windows" THEN BEGIN SPAWN,['certUtil', '-hashfile', File, 'MD5'],Hash,Err,/NOSHELL Hash = (STRSPLIT(Hash, ':', /EXTRACT))[1] RETURN ENDIF md5 = FILE_WHICH(GETENV('PATH'), 'md5') IF MD5 NE '' THEN BEGIN SPAWN,[md5,'-q', File],Hash,Err,/NOSHELL RETURN ENDIF md5sum = FILE_WHICH(GETENV('PATH'), 'md5sum') IF md5sum NE '' THEN BEGIN SPAWN,[md5sum, File],Hash,Err,/NOSHELL Hash = (STRSPLIT(Hash, /EXTRACT))[0] RETURN ENDIF Err = " UNABLE TO CALCULATE MD5: COMMAND NOT FOUND " PRINT PRINT,"=========================================================" PRINT,Err PRINT,"=========================================================" PRINT END ;+ ; Returns the MD5-hash of the parsed database file. ; ; :Returns: ; string ; ; :Categories: ; HASHING ;- FUNCTION AmesPAHdbIDLSuite::GetHash COMPILE_OPT IDL2 ON_ERROR,2 RETURN,self.file_md5 END ;+ ; Return the PAHdb cache dir. ; ; :Returns: ; string ; ; :Categories: ; CACHE ; ; :Private: ;- FUNCTION AmesPAHdbIDLSuite::Cache_DIR COMPILE_OPT IDL2, STATIC ON_ERROR,2 DEFSYSV,'!AMESPAHCACHDIR',EXISTS=defsys IF defsys EQ 1 THEN dir_cache = !AMESPAHCACHEDIR $ ELSE dir_cache = GETENV("AMESPAHCACHEDIR") IF dir_cache EQ "" THEN RETURN,GETENV('IDL_TMPDIR') IF NOT FILE_TEST(dir_cache, /DIRECTORY) THEN FILE_MKDIR,dir_cache RETURN,dir_cache + PATH_SEP() END ;+ ; Manage the PAHdb cache. ; ; :Params: ; Hash: in, optional, type=string ; Hash to clear ; ; :Keywords: ; Clear: in, optional, type=string ; Clear all or selected hash(es) ; ; :Categories: ; CACHE ;- PRO AmesPAHdbIDLSuite::Cache,Hash,Clear=Clear COMPILE_OPT IDL2, STATIC ON_ERROR,2 PRINT PRINT,"=========================================================" IF GETENV("AMESPAHCACHEDIR") EQ "" THEN BEGIN PRINT," CACHING IS TEMPORARY " PRINT,"=========================================================" PRINT RETURN ENDIF dir_cache = AmesPAHdbIDLSuite->Cache_DIR() PRINT,FORMAT='("CACHE DIR:",X,A0)',dir_cache PRINT,"---------------------------------------------------------" PRINT,FORMAT='(A-32,X,A-7,8X,A0)',"HASH","SIZE","CLEARED" PRINT,"---------------------------------------------------------" files = FILE_SEARCH(dir_cache + PATH_SEP() + "*.sav", COUNT=nfiles) FOR i = 0L, nfiles - 1L DO BEGIN info = FILE_INFO(files[i]) basename = STRUPCASE(FILE_BASENAME(files[i],".sav")) cleared = 0 IF KEYWORD_SET(Clear) THEN BEGIN IF N_PARAMS() EQ 0 OR (N_PARAMS() EQ 1 AND $ (basename EQ Hash OR $ basename EQ Hash + "_JOINED")) THEN BEGIN FILE_DELETE,files[i] cleared = 1 ENDIF ENDIF PRINT,FORMAT='(A-32,X,F7.2,X,"MiB",4X,I1)', basename, $ info.size / 1024.0 / 1024.0,cleared ENDFOR PRINT,"=========================================================" PRINT END ;+ ; Returns the UIDs of complementary charge sets. ; ; :Returns: ; long array (2D) ; ; :Params: ; UIDs: in, required, type="long array (1D)" ; UIDs to consider; -1 for all ; Count: out, optional, type=long ; Number of charge sets found ; ; :Keywords: ; Two: in, optional, type=int ; Consider only two charge states ; ; :Categories: ; SEARCH ; ; :Bugs: ; There are issues when isomers are present. ;- FUNCTION AmesPAHdbIDLSuite::GetUIDsCompleteChargeSet,UIDs,Count,Two=Two COMPILE_OPT IDL2 ON_ERROR,2 pahs = self->GetTagByUID('species', UIDs) tags = STRLOWCASE(TAG_NAMES(pahs)) tags = tags[WHERE(tags NE 'uid' AND tags NE 'charge' AND tags NE 'energy' AND tags NE 'formula' AND tags NE 'symm' AND tags NE 'method' AND tags NE 'zeropoint' AND tags NE 'formula')] anions = WHERE(pahs.charge EQ -1, nanions) cations = WHERE(pahs.charge EQ 1, ncations) neutrals = WHERE(pahs.charge EQ 0) IF NOT KEYWORD_SET(Two) THEN BEGIN set = [0L, 0L, 0L] FOR i = 0, nanions - 1 DO BEGIN cmd = "sel1 = WHERE(" + STRJOIN("pahs[cations]." + tags + " EQ pahs[anions[i]]." + tags, " AND ") + ", ncation)" ret = EXECUTE(cmd) IF ncation EQ 0 THEN CONTINUE geometries = self->getGeometryByUID([pahs[anions[i]].uid, pahs[cations[sel1]].uid]) ;rings = geometries->rings() ;nrings = N_TAGS(rings[0]) ;sel2 = WHERE(rings.uid EQ pahs[anions[i]].uid) ;same = BYTARR(ncation) + 1B ;FOR j = 0, ncation - 1 DO BEGIN ;sel3 = WHERE(rings.uid EQ pahs[cations[sel1[j]]].uid) ;FOR k = 1L, nrings - 1 DO BEGIN ; IF rings[sel2].(k) NE rings[sel3].(k) THEN BEGIN ; same[j] = 0B ; CONTINUE ; ENDIF ;ENDFOR ;ENDFOR ;keep = WHERE(same, ncation) ;sel1 = sel1[keep] ;IF ncation GT 1 THEN BEGIN geometries->Diagonalize,Full=0 geo = geometries->get() norms = DBLARR(ncation) sel2 = WHERE(geo.data.uid EQ pahs[anions[i]].uid) x = geo.data[sel2].x & y = geo.data[sel2].y & z = geo.data[sel2].z FOR j = 0, ncation - 1 DO BEGIN sel2 = WHERE(geo.data.uid EQ pahs[cations[sel1[j]]].uid) norms[j] = NORM((x - geo.data[sel2].x)^2 + (y - geo.data[sel2].y)^2 + (z - geo.data[sel2].z)^2) ENDFOR min = MIN(norms, imin) IF min LT 1 THEN BEGIN sel1 = sel1[imin] ncation = 1L ENDIF ELSE ncation = 0L ;ENDIF OBJ_DESTROY,geometries IF ncation EQ 1 THEN BEGIN ret = EXECUTE("sel2 = WHERE(" + STRJOIN("pahs[neutrals]." + tags + " EQ pahs[anions[i]]." + tags, " AND ") + ", nneutral)") IF nneutral EQ 0 THEN CONTINUE geometries = self->getGeometryByUID([pahs[anions[i]].uid, pahs[neutrals[sel2]].uid]) ;rings = geometries->rings() ;nrings = N_TAGS(rings[0]) ;sel3 = WHERE(rings.uid EQ pahs[anions[i]].uid) ;same = BYTARR(nneutral) + 1B ;FOR j = 0, nneutral - 1 DO BEGIN ; sel4 = WHERE(rings.uid EQ pahs[neutrals[sel2[j]]].uid) ; FOR k = 1L, nrings - 1 DO BEGIN ; IF rings[sel3].(k) NE rings[sel4].(k) THEN BEGIN ; same[j] = 0B ; CONTINUE ; ENDIF ; ENDFOR ;ENDFOR ;keep = WHERE(same, nneutral) ;sel2 = sel2[keep] ;IF nneutral GT 1 THEN BEGIN geometries->Diagonalize geo = geometries->get() norms = DBLARR(nneutral) sel3 = WHERE(geo.data.uid EQ pahs[anions[i]].uid) x = geo.data[sel3].x & y = geo.data[sel3].y & z = geo.data[sel3].z FOR j = 0, nneutral - 1 DO BEGIN sel3 = WHERE(geo.data.uid EQ pahs[neutrals[sel2[j]]].uid) norms[j] = SQRT(TOTAL((x - geo.data[sel3].x)^2 + (y - geo.data[sel3].y)^2 + (z - geo.data[sel3].z)^2)) ENDFOR min = MIN(norms, imin) IF min LT 1 THEN BEGIN sel2 = sel2[imin] nneutral = 1 ENDIF ELSE nneutral = 0 ;ENDIF OBJ_DESTROY,geometries IF nneutral EQ 1 THEN BEGIN set = [[set], [pahs[anions[i]].uid, pahs[neutrals[sel2]].uid, pahs[cations[sel1]].uid]] keep = WHERE(cations NE cations[sel1[0]], nkeep) cations = nkeep GT 0 ? cations[keep] : !NULL keep = WHERE(neutrals NE neutrals[sel2[0]], nkeep) neutrals = nkeep GT 0 ? neutrals[keep] : !NULL ENDIF ENDIF ENDFOR ENDIF ELSE BEGIN set = [0L, 0L] FOR i = 0, ncations - 1 DO BEGIN cmd = "sel1 = WHERE(" + STRJOIN("pahs[neutrals]." + tags + " EQ pahs[cations[i]]." + tags, " AND ") + ", nneutral)" ret = EXECUTE(cmd) IF nneutral EQ 0 THEN CONTINUE geometries = self->getGeometryByUID([pahs[cations[i]].uid, pahs[neutrals[sel1]].uid]) ;rings = geometries->rings() ;nrings = N_TAGS(rings[0]) ;sel2 = WHERE(rings.uid EQ pahs[cations[i]].uid) ;same = BYTARR(nneutral) + 1B ;FOR j = 0, nneutral - 1 DO BEGIN ; sel3 = WHERE(rings.uid EQ pahs[neutrals[sel1[j]]].uid) ; FOR k = 1L, nrings - 1 DO BEGIN ; IF rings[sel2].(k) NE rings[sel3].(k) THEN BEGIN ; same[j] = 0B ; CONTINUE ; ENDIF ; ENDFOR ;ENDFOR ;keep = WHERE(same, nneutral) ;sel1 = sel1[keep] ;IF nneutral GT 1 THEN BEGIN geometries->Diagonalize,Full=0 geo = geometries->get() norms = DBLARR(nneutral) sel2 = WHERE(geo.data.uid EQ pahs[cations[i]].uid) x = geo.data[sel2].x & y = geo.data[sel2].y & z = geo.data[sel2].z FOR j = 0, nneutral - 1 DO BEGIN sel2 = WHERE(geo.data.uid EQ pahs[neutrals[sel1[j]]].uid) norms[j] = SQRT(TOTAL((x - geo.data[sel2].x)^2 + (y - geo.data[sel2].y)^2 + (z - geo.data[sel2].z)^2)) ENDFOR min = MIN(norms, imin) print,[pahs[neutrals[sel1[imin]]].uid, pahs[cations[i]].uid],min IF min LT 1 THEN BEGIN sel1 = sel1[imin] nneutral = 1 ENDIF ELSE nneutral = 0 ;ENDIF OBJ_DESTROY,geometries IF nneutral EQ 1 THEN BEGIN set = [[set], [pahs[neutrals[sel1]].uid, pahs[cations[i]].uid]] keep = WHERE(neutrals NE neutrals[sel1[0]], nkeep) neutrals = nkeep GT 0 ? neutrals[keep] : !NULL ENDIF ENDFOR ENDELSE set = set[*, 1:*] Count = N_ELEMENTS(set[0, *]) RETURN,set END ;+ ; Returns AmesPAHdbIDLSuite_Species-instance containing the data on ; the species with UIDs. ; ; :Returns: ; AmesPAHdbIDLSuite_Species-instance ; ; :Params: ; UIDs: in, required, type="long array (1D)" ; UIDs to consider; -1 for all ; Count: out, optional, type=long ; Number of species found ; ; :Categories: ; RETRIEVAL ; ; :Bugs: ; Not all species have references/comments and UIDs is updated to ; only those that do ; ;- FUNCTION AmesPAHdbIDLSuite::GetSpeciesByUID,UIDs,Count COMPILE_OPT IDL2 ON_ERROR,2 RETURN,OBJ_NEW('AmesPAHdbIDLSuite_Species', $ Type=(*self.pahdb).type ,$ Version=(*self.pahdb).version, $ Data=self->GetTagByUID('species', UIDs, Count), $ PAHdb=self.pahdb, $ Uids=[UIDs]);;, $ ;;References=self->GetTagByUID('references', UIDs, Count), $ ;;Comments=self->GetTagByUID('comments', UIDs, Count)) END ;+ ; Returns AmesPAHdbIDLSuite_Transitions-instance containing the data ; on the species with UIDs. ; ; :Returns: ; AmesPAHdbIDLSuite_Transitions-instance ; ; :Params: ; UIDs: in, required, type="long array (1D)" ; UIDs to consider; -1 for all ; Count: out, optional, type=long ; Number of species found ; ; :Categories: ; RETRIEVAL ;- FUNCTION AmesPAHdbIDLSuite::GetTransitionsByUID,UIDs,Count COMPILE_OPT IDL2 ON_ERROR,2 RETURN,OBJ_NEW('AmesPAHdbIDLSuite_Transitions', $ Type=(*self.pahdb).type ,$ Version=(*self.pahdb).version, $ Data=self->GetTagByUID('transitions', UIDs, Count), $ PAHdb=self.pahdb, $ Uids=[UIDs], $ Model={type:'AMESPAHDBIDLSUITE_MODEL_ZEROKELVIN_S',$ Temperature:0D, $ description:STRING(FORMAT='(A-12,":",X,A-0)', "model", "ZeroKelvin")}, $ Units={AmesPAHdb_Data_Units_S, $ abscissa:{AmesPAHdb_Unit_S, $ unit:1, $ str:'frequency [cm!U-1!N]'}, $ ordinate:{AmesPAHdb_Unit_S, $ unit:2, $ str:'integrated cross-section [km/mol]'}}) END ;+ ; Returns AmesPAHdbIDLSuite_Laboratory_Spectrum-instance containing ; the data on the species with UIDs. ; ; :Returns: ; AmesPAHdbIDLSuite_Laboratory_Spectrum-instance ; ; :Params: ; UIDs: in, required, type="long array (1D)" ; UIDs to consider; -1 for all ; Count: out, optional, type=long ; Number of species found ; ; :Categories: ; RETRIEVAL ;- FUNCTION AmesPAHdbIDLSuite::GetLaboratoryByUID,UIDs,Count COMPILE_OPT IDL2 ON_ERROR,2 IF (*self.pahdb).type NE 'experimental' THEN BEGIN PRINT PRINT,"=========================================================" PRINT," EXPERIMENTAL DATABASE REQUIRED " PRINT,"=========================================================" PRINT RETURN, OBJ_NEW() ENDIF RETURN,OBJ_NEW('AmesPAHdbIDLSuite_Laboratory_Spectrum', $ Type=(*self.pahdb).type ,$ Version=(*self.pahdb).version, $ Data=self->GetTagByUID('laboratory', UIDs, Count), $ PAHdb=self.pahdb, $ Model={type:'AMESPAHDBIDLSUITE_RAW_LABORATORY_S',$ Temperature:0D, $ description:STRING(FORMAT='(A-12,":",X,A-0)', "model", "Laboratory")}, $ Uids=[UIDs], $ Units={AmesPAHdb_Data_Units_S, $ abscissa:{AmesPAHdb_Unit_S, $ unit:1, $ str:'frequency [cm!U-1!N]'}, $ ordinate:{AmesPAHdb_Unit_S, $ unit:1, $ str:'absorbance [-log(I/I!L0!N)]'}}) END ;+ ; Returns AmesPAHdbIDLSuite_Geometry-instance containing the data on ; the species with UIDs. ; ; :Returns: ; AmesPAHdbIDLSuite_Geometry-instance ; ; :Params: ; UIDs: in, required, type="long array (1D)" ; UIDs to consider; -1 for all ; Count: out, optional, type=long ; Number of species found ; ; :Categories: ; RETRIEVAL ;- FUNCTION AmesPAHdbIDLSuite::GetGeometryByUID,UIDs,Count COMPILE_OPT IDL2 ON_ERROR,2 RETURN,OBJ_NEW('AmesPAHdbIDLSuite_Geometry', $ Data=self->GetTagByUID('geometries', UIDs, Count), $ Uids=[UIDs]) END ;+ ; Returns the data on associated with the given Tag ; ; :Returns: ; struct (variable) ; ; :Params: ; Tag: in, required, type=string ; Name of the Tag ; UIDs: in, required, type="long array (1D)" ; UIDs to consider; -1 for all ; Count: out, optional, type=long ; Number of species found ; ; :Categories: ; RETRIEVAL ; ; :Private: ;- FUNCTION AmesPAHdbIDLSuite::GetTagByUID,Tag,UIDs,Count COMPILE_OPT IDL2 ON_ERROR,2 Count = 0L itag = WHERE(STRLOWCASE(TAG_NAMES((*self.pahdb).data)) EQ Tag, ntag) IF ntag NE 1 THEN RETURN,-1 IF SIZE(UIDs, /DIMENSIONS) EQ 0 AND UIDs EQ -1 THEN BEGIN Count = N_ELEMENTS((*self.pahdb).data.(itag)) UIDs = (*self.pahdb).data.(itag)[UNIQ((*self.pahdb).data.(itag).uid)].uid RETURN,(*self.pahdb).data.(itag) ENDIF UIDs = UIDs[SORT(UIDs)] nuids = N_ELEMENTS(UIDs) h = HISTOGRAM((*self.pahdb).data.(itag).uid, MIN=0, REVERSE_INDICES=ri) FOR i = 0L, nuids - 1L DO BEGIN n = h[UIDs[i]] IF n GT 0 THEN BEGIN IF Count EQ 0 THEN BEGIN nbuf = 2L * n select = LONARR(nbuf, /NOZERO) ENDIF s = ri[ri[UIDs[i]]:ri[UIDS[i]+1]-1] IF Count + n GT nbuf THEN BEGIN WHILE Count + n GE nbuf DO nbuf *= 2L new = LONARR(nbuf, /NOZERO) new[0:Count-1L] = select[0:Count-1L] select = new ENDIF select[Count:Count+n-1L] = s Count += n ENDIF ENDFOR IF Count EQ 0 THEN RETURN,-1 select = select[0:Count-1L] UIDs = (*self.pahdb).data.(itag)[select[UNIQ((*self.pahdb).data.(itag)[select].uid)]].uid RETURN,(*self.pahdb).data.(itag)[select] END ;+ ; Returns a pointer to the parsed database. ; ; :Returns: ; pointer ; ; :Categories: ; RETRIEVAL ;- FUNCTION AmesPAHdbIDLSuite::Pointer COMPILE_OPT IDL2 ON_ERROR,2 RETURN,self.pahdb END ;+ ; Returns the tokinazation of Word ; ; :Returns: ; array of structures ; ; :Params: ; Word: in, required, type=string ; String to tokenize ; ; :Categories: ; SEARCH ; ; :Private: ;- FUNCTION AmesPAHdbIDLSuite::TokenizeWords,Word COMPILE_OPT IDL2 ON_ERROR,2 token = {word:Word, $ translation:'', $ type:'None', $ valid:1} word = STRUPCASE(Word) charge = [{word:'anion', $ translation:'(*self.joined).charge LT 0'}, $ {word:'cation', $ translation:'(*self.joined).charge GT 0'}, $ {word:'neutral', $ translation:'(*self.joined).charge EQ 0'}, $ {word:'positive', $ translation:'(*self.joined).charge GT 0'}, $ {word:'negative', $ translation:'(*self.joined).charge LT 0'}, $ {word:'-', $ translation:'(*self.joined).charge EQ -1'}, $ {word:'+', $ translation:'(*self.joined).charge EQ 1'}, $ {word:'++', $ translation:'(*self.joined).charge EQ 2'}, $ {word:'+++', $ translation:'(*self.joined).charge EQ 3'}, $ {word:'---', $ translation:'(*self.joined).charge EQ -3'}] icharge = WHERE(STRCMP(charge.word, Word, /FOLD_CASE), ncharge) identities = [{word:'uid', $ translation:'(*self.joined).uid'}, $ {word:'identifier', $ translation:'(*self.joined).uid'}, $ {word:'carbon', $ translation:'(*self.joined).nc'}, $ {word:'hydrogen', $ translation:'(*self.joined).nh'}, $ {word:'nitrogen', $ translation:'(*self.joined).nn'}, $ {word:'oxygen', $ translation:'(*self.joined).no'}, $ {word:'magnesium', $ translation:'(*self.joined).nmg'}, $ {word:'silicium', $ translation:'(*self.joined).nsi'}, $ {word:'iron', $ translation:'(*self.joined).nfe'}, $ {word:'c', $ translation:'(*self.joined).nc'}, $ {word:'h', $ translation:'(*self.joined).nh'}, $ {word:'n', $ translation:'(*self.joined).nn'}, $ {word:'o', $ translation:'(*self.joined).no'}, $ {word:'mg', $ translation:'(*self.joined).nmg'}, $ {word:'si', $ translation:'(*self.joined).nsi'}, $ {word:'fe', $ translation:'(*self.joined).nfe'}, $ {word:'wavenumber', $ translation:'(*self.joined).frequency'}, $ {word:'absorbance', $ translation:'(*self.joined).intensity'}, $ {word:'frequency', $ translation:'(*self.joined).frequency'}, $ {word:'scale', $ translation:'(*self.joined).scale'}, $ {word:'intensity', $ translation:'(*self.joined).intensity'}, $ {word:'ch', $ translation:'(*self.joined).nch'}, $ {word:'ch2', $ translation:'(*self.joined).nch2'}, $ {word:'ch3', $ translation:'(*self.joined).nch3'}, $ {word:'chx', $ translation:'(*self.joined).nchx'}, $ {word:'solo', $ translation:'(*self.joined).nsolo'}, $ {word:'duo', $ translation:'(*self.joined).nduo'}, $ {word:'trio', $ translation:'(*self.joined).ntrio'}, $ {word:'quartet', $ translation:'(*self.joined).nquartet'}, $ {word:'quintet', $ translation:'(*self.joined).nquintet'}, $ {word:'charge', $ translation:'(*self.joined).charge'}, $ {word:'symmetry', $ translation:'(*self.joined).symmetry'}, $ {word:'weight', $ translation:'(*self.joined).weight'}, $ {word:'energy', $ translation:'(*self.joined).total_e'}, $ {word:'zeropoint', $ translation:'(*self.joined).vib_e'}, $ {word:'experiment', $ translation:'(*self.joined).exp'}] iidentity = WHERE(STRCMP(identities.word, Word, /FOLD_CASE), nidentity) logical = [{word:'and', $ translation:'AND'}, $ {word:'or', $ translation:'OR'}, $ {word:'|', $ translation: 'OR'}, $ {word:'&', $ translation: 'AND'}] ilogical = WHERE(STRCMP(logical.word, Word, /FOLD_CASE), nlogical) comparison = [{word:'<', $ translation:'LT'}, $ {word:'lt', $ translation:'LT'}, $ {word:'>', $ translation:'GT'}, $ {word:'gt', $ translation:'GT'}, $ {word:'=', $ translation:'EQ'}, $ {word:'eq', $ translation:'EQ'}, $ {word:'<=', $ translation:'LE'}, $ {word:'le', $ translation:'LE'}, $ {word:'>=', $ translation:'GE'}, $ {word:'ge', $ translation:'GE'}, $ {word:'with', $ translation:'AND'}, $ {word:'ne', $ translation:'ne'}, $ {word:'!=', $ translation:'ne'}] icomparison = WHERE(STRCMP(comparison.word, Word, /FOLD_CASE), ncomparison) transfer = [{word:'(', $ translation:'('}, $ {word:')', $ translation:')'}] itransfer = WHERE(STRCMP(transfer.word, Word, /FOLD_CASE), ntransfer) IF STREGEX(Word, '(^[+-]?[0-9]+)|([A-Z][0-9][A-Z])', /FOLD_CASE, /BOOLEAN) THEN BEGIN token.type = "NUMERIC" token.translation = Word ENDIF ELSE IF ncharge THEN BEGIN token.type = "CHARGE" token.translation = charge[icharge].translation ENDIF ELSE IF nidentity THEN BEGIN token.type = "IDENTITY" token.translation = identities[iidentity].translation ENDIF ELSE IF nlogical THEN BEGIN token.type = "LOGICAL" token.translation = logical[ilogical].translation ENDIF ELSE IF ncomparison THEN BEGIN token.type = "COMPARISON" token.translation = comparison[icomparison].translation ENDIF ELSE IF ntransfer THEN BEGIN token.type = "TRANSFER" token.translation = transfer[itransfer].translation ENDIF ELSE IF STREGEX(Word,'(MG+|SI+|FE+|[CHNO]+)([0-9]*)(MG+|SI+|FE+|[CHNO]+)([0-9]*)(MG+|SI+|FE+|[CHNO]*)([0-9]*)', /FOLD_CASE, /BOOLEAN) THEN BEGIN token.type = "FORMULA" token.translation = Word ENDIF ELSE BEGIN token.type = "IGNORE" ; SHOULD BE NAME token.translation = Word ENDELSE RETURN,token END ;+ ; Parses Tokens into a search string ; ; :Returns: ; string ; ; :Params: ; Tokens: in, required, type="array of tokens" ; Tokens to parse ; ; :Categories: ; SEARCH ; ; :Private: ;- FUNCTION AmesPAHdbIDLSuite::ParseTokens,Tokens COMPILE_OPT IDL2 ON_ERROR,2 ntokens = N_ELEMENTS(Tokens) prev = -1 & current = 0 IF ntokens GT 1 THEN next = 1 ELSE next = -1 parsed = '' WHILE current NE -1 DO BEGIN CASE Tokens[current].type OF 'FORMULA': BEGIN IF prev NE -1 THEN BEGIN IF NOT (Tokens[prev].type NE 'LOGICAL' AND Tokens[prev].valid EQ 1) THEN parsed += ' OR ' ENDIF parsed += ' STRMATCH(joined.formula, "' + Tokens[current].translation + '*", /FOLD_CASE)' END 'IDENTITY': BEGIN IF prev NE -1 THEN BEGIN IF NOT (Tokens[prev].type EQ 'LOGICAL' OR Tokens[prev].type EQ 'TRANSFER' OR Tokens[prev].type EQ 'TRANSFER' AND Tokens[prev].valid EQ 1) THEN parsed += ' AND ' ENDIF IF next NE -1 THEN BEGIN IF Tokens[next].type EQ 'COMPARISON' THEN parsed += ' ' + Tokens[current].translation ELSE parsed += ' ' + Tokens[current].translation + ' GT 0' ENDIF END 'NUMERIC': BEGIN IF prev NE -1 THEN BEGIN IF Tokens[prev].type EQ 'COMPARISON' AND Tokens[prev].valid EQ 1 THEN parsed += ' ' + Tokens[current].translation ELSE Tokens[current].valid = -1 ENDIF END 'LOGICAL': BEGIN IF prev NE -1 THEN BEGIN IF (Tokens[prev].type EQ 'IDENTITY' OR Tokens[prev].type EQ 'NUMERIC' OR Tokens[prev].type EQ 'FORMULA' OR Tokens[prev].type EQ 'CHARGE' AND Tokens[prev].valid EQ 1) THEN BEGIN IF next NE -1 THEN BEGIN IF (Tokens[next].type EQ 'TRANSFER') THEN parsed += Tokens[current].translation $ ELSE IF (Tokens[next].type EQ 'IDENTITY' OR Tokens[next].type EQ 'NUMERIC' OR Tokens[next].type EQ 'FORMULA' OR Tokens[next].type EQ 'CHARGE') THEN parsed += ' ' + Tokens[current].translation ELSE Tokens[current].valid = -1 ENDIF ENDIF ENDIF END 'COMPARISON': BEGIN IF prev NE -1 THEN BEGIN IF Tokens[prev].type EQ 'IDENTITY' AND Tokens[prev].valid EQ 1 THEN BEGIN IF next NE -1 THEN BEGIN IF Tokens[next].type EQ 'NUMERIC' THEN parsed += ' ' + Tokens[current].translation ELSE Tokens[current].valid = -1 ENDIF ENDIF ENDIF END 'CHARGE': BEGIN IF prev NE -1 THEN BEGIN IF NOT (Tokens[prev].type EQ 'LOGICAL' AND Tokens[prev].valid EQ 1) THEN parsed += ' AND ' ENDIF parsed += ' ' + Tokens[current].translation END 'TRANSFER': BEGIN parsed += Tokens[current].translation END 'NAME': BEGIN IF prev NE -1 THEN BEGIN IF NOT (Tokens[prev].type EQ 'LOGICAL' AND Tokens[prev].valid EQ 1) THEN parsed += ' AND ' ENDIF ; THIS IS NOT CORRECTLY IMPLEMENTED ;parsed += ' STRMATCH(pahdb.data.comments.str, "' + Tokens[current].translation + '*", /FOLD_CASE)' END 'IGNORE': BEGIN MESSAGE,Tokens[current].word+' NOT UNDERSTOOD',/INFORMATIONAL RETURN, '' END ENDCASE prev = current & current = next IF next++ GE ntokens - 1 THEN next = -1 ENDWHILE RETURN,parsed END ;+ ; Returns the UIDs that match the given search Str. ; ; :Returns: ; long array (1d) ; ; :Params: ; Str: in, required, type=string ; Search string ; Count: out, optional, type=long ; Number of results ; ; :Keywords: ; Query: in, optional, type=string ; The generated query-string that can be used with the WHERE-function ; ; :Categories: ; SEARCH ;- FUNCTION AmesPAHdbIDLSuite::Search,Str,Count,Query=Query COMPILE_OPT IDL2 ON_ERROR,2 Count = 0 IF STRLEN(Str) EQ 0 THEN RETURN,-1 IF NOT PTR_VALID(self.joined) THEN BEGIN file_cache = self->Cache_DIR()+self.file_md5+'_joined.sav' IF FILE_TEST(file_cache, /READ) THEN BEGIN PRINT PRINT,"=========================================================" PRINT," RESTORING INDEX FROM CACHE " PRINT,"=========================================================" PRINT RESTORE,FILENAME=file_cache,/RELAXED_STRUCTURE_ASSIGNMENT ENDIF ELSE BEGIN PRINT PRINT,"=========================================================" PRINT," BUILDING INDEX: THIS MAY TAKE A FEW MINUTES " PRINT,"=========================================================" PRINT tags = TAG_NAMES((*self.pahdb).data.species) ntags = N_TAGS((*self.pahdb).data.species) command = 'template = CREATE_STRUCT((*self.pahdb).data.transitions[0]' FOR i = 0, ntags - 1 DO BEGIN IF tags[i] EQ 'UID' THEN CONTINUE CASE SIZE((*self.pahdb).data.species.(i), /TYPE) OF 2: command += ",'"+tags[i]+"'"+',0' 3: command += ",'"+tags[i]+"'"+',0L' 4: command += ",'"+tags[i]+"'"+',0E' 5: command += ",'"+tags[i]+"'"+',0D' 7: command += ",'"+tags[i]+"'"+',""' ELSE: ENDCASE ENDFOR command += ')' result = EXECUTE(command) ntransitions = N_ELEMENTS((*self.pahdb).data.transitions) joined = REPLICATE(template, ntransitions) STRUCT_ASSIGN,(*self.pahdb).data.transitions,joined,/NOZERO nids = N_ELEMENTS((*self.pahdb).data.species) jtags = TAG_NAMES(joined) FOR i = 0, nids - 1 DO BEGIN select = WHERE(joined.uid EQ (*self.pahdb).data.species[i].uid, nselect) FOR j = 0, ntags - 1 DO BEGIN k = WHERE(jtags EQ tags[j]) IF tags[j] EQ 'UID' THEN CONTINUE joined[select].(k) = (*self.pahdb).data.species[i].(j) ENDFOR ENDFOR PRINT PRINT,"=========================================================" PRINT,"STORING INDEX IN CACHE : "+file_cache PRINT,"=========================================================" PRINT SAVE,joined,FILENAME=file_cache ENDELSE self.joined = PTR_NEW(TEMPORARY(joined)) ENDIF words = '' len = STRLEN(Str) i = 0 WHILE 1 DO BEGIN IF i EQ len THEN BREAK WHILE STRMID(Str, i, 1) EQ " " DO ++i token = STRMID(Str, i, 1) IF SIZE(WHERE(["=", "<", ">", "(", ")"] EQ token), /DIMENSIONS) NE 0 THEN BEGIN IF ++i LT len AND STRMID(Str, i, 1) EQ "=" THEN token += STRMID(Str, i++, 1) ENDIF ELSE IF token EQ "&" THEN BEGIN IF ++i LT len AND STRMID(Str, i, 1) EQ "&" THEN token += STRMID(Str, i++, 1) ENDIF ELSE IF token EQ "|" THEN BEGIN IF ++i LT len AND STRMID(Str, i, 1) EQ "|" THEN token += STRMID(Str, i++, 1) ENDIF ELSE IF token EQ "!" THEN BEGIN IF ++i LT len AND STRMID(Str, i, 1) EQ "=" THEN token += STRMID(Str, i++, 1) ENDIF ELSE BEGIN ++i WHILE i LT len AND SIZE(WHERE([" ", "=", "<", ">", "&", "|", "(", ")", "!"] EQ STRMID(Str, i, 1)), /DIMENSIONS) EQ 0 DO token += STRMID(Str, i++, 1) ENDELSE words = [words, token] ENDWHILE words = words[1:*] nwords = N_ELEMENTS(words) tokens = {word:'', $ translation:'', $ type:'', $ valid:0} FOR i = 0, nwords - 1 DO tokens = [tokens, self->TokenizeWords(words[i])] tokens = tokens[1:*] QUERY = self->ParseTokens(tokens) IF QUERY EQ '' THEN RETURN,-1 res = EXECUTE('select = WHERE(' + QUERY + ', Count)') IF Count EQ 0 THEN RETURN,-1 u = (*self.joined)[select[UNIQ((*self.joined)[select].uid)]].uid Count = N_ELEMENTS(u) RETURN,u END ;+ ; Checks whether the given Version matched the version of the parsed ; database. ; ; :Returns: ; long ; ; :Params: ; Version: in, required, type=string ; Version string ; ; :Categories: ; VERSIONING ;- FUNCTION AmesPAHdbIDLSuite::CheckVersion,Version COMPILE_OPT IDL2 ON_ERROR,2 RETURN,STRCMP((*self.pahdb).version, Version) END ;+ ; Returns versioning information. ; ; :Returns: ; structure or string ; ; :Keywords: ; String: out, optional, type=string ; Formatted version string ; ; :Categories: ; VERSIONING ;- FUNCTION AmesPAHdbIDLSuite::GetVersion,String=String COMPILE_OPT IDL2 ON_ERROR,2 IF KEYWORD_SET(String) THEN RETURN,STRING(FORMAT='("PAHdb,",X,A0,", version",X,A0,X,"(",A0,",",X,A0,")")', (*self.pahdb).type, (*self.pahdb).version, (*self.pahdb).date, (*self.pahdb).full ? "complete" : "partial") RETURN,{AmesPAHdbIDLSuite_Version_S, $ type:(*self.pahdb).type, $ number:(*self.pahdb).version, $ date:(*self.pahdb).date, $ full:(*self.pahdb).full} END ;+ ; Extends the database with outside-data ; ; :Keywords: ; Species: in, optional, type=AmesPAHdb_Property_S ; Species data ; Comments: in, optional, type=AmesPAHdb_Comment_S ; Comment data ; References: in, optional, type=AmesPAHdb_Reference_S ; Reference data ; Transitions: in, optional, type=AmesPAHdb_Transition_S ; Transition data ; Geometries: in, optional, type=AmesPAHdb_Geometry_S ; Geometry data ; Laboratory: in, optional, type=AmesPAHdb_Laboratory_S ; Laboratory data ; ; :Categories: ; EXTENDING ; ; :Private: ;- PRO AmesPAHdbIDLSuite::ExtendDatabase,Species=Species,Comments=Comments,References=References,Transitions=Transitions,Geometries=Geometries,Laboratory=Laboratory COMPILE_OPT IDL2 ON_ERROR,2 IF NOT PTR_VALID(self.pahdb) THEN BEGIN PRINT PRINT,"=========================================================" PRINT," NO VALID DATABASE " PRINT,"=========================================================" PRINT RETURN ENDIF s = (*self.pahdb).data.species IF KEYWORD_SET(Species) THEN s = [s, Species] c = (*self.pahdb).data.comments IF KEYWORD_SET(Comments) THEN c = [c, Comments] r = (*self.pahdb).data.references IF KEYWORD_SET(References) THEN r = [r, References] t = (*self.pahdb).data.transitions IF KEYWORD_SET(Transitions) THEN t = [t, Transitions] g = (*self.pahdb).data.geometries IF KEYWORD_SET(Geometries) THEN g = [g, Geometries] l = (*self.pahdb).data.laboratory IF KEYWORD_SET(Laboratory) THEN l = [l, Laboratory] (*self.pahdb) = {filename:(*self.pahdb).filename, $ type:(*self.pahdb).type, $ version:(*self.pahdb).version, $ date:(*self.pahdb).date,$ full:(*self.pahdb).full, $ comment:(*self.pahdb).comment, $ sizes:(*self.pahdb).sizes, $ data:{species:s, $ comments:c, $ references:r, $ transitions:t, $ geometries:g, $ laboratory:l}} (*self.pahdb).sizes = {nspecies:N_ELEMENTS(s), ncomments:N_ELEMENTS(c), nreferences:N_ELEMENTS(r), ntransitions:N_ELEMENTS(t), ngeometries:N_ELEMENTS(g), nlaboratory:N_ELEMENTS(l)} END ;+ ; Reads in a database XML-file ; ; :Params: ; File: in, required, type=string ; Database XML-file ; ; :Keywords: ; Check: in, optional, type=int ; Check the consistency of the XML-file (defaults to 1) ; Cache: in, optional, type=int ; Use the cache (defaults to 1) ; ; :Categories: ; PARSING ;- PRO AmesPAHdbIDLSuite::ReadFile,File,Check=Check,Cache=Cache COMPILE_OPT IDL2 ON_ERROR,2 self->File_MD5,File,hash,err IF err NE '' THEN hash = FILE_BASENAME(File, '.xml') self.file_md5 = hash[0] file_cache = self->Cache_DIR()+self.file_md5+'.sav' IF SIZE(Cache, /TYPE) EQ 0 THEN Cache = 1 IF NOT Cache THEN FILE_DELETE,file_cache,/ALLOW_NONEXISTENT IF Cache AND FILE_TEST(file_cache, /READ) THEN BEGIN PRINT PRINT,"=========================================================" PRINT," NASA Ames PAH IR SPECTROSCOPIC DATABASE " PRINT,"=========================================================" PRINT PRINT PRINT,"=========================================================" PRINT," RESTORING DATABASE FROM CACHE " PRINT,"=========================================================" PRINT timer = SYSTIME(/SECONDS) RESTORE,FILENAME=file_cache,/RELAXED_STRUCTURE_ASSIGNMENT PRINT,"=========================================================" PRINT,FORMAT='(A-30, ": ", A0)',"FILENAME",""+file_cache PRINT,FORMAT='(A-30, ": ", A0)',"ORIGINAL FILE",""+pahdb.filename PRINT,FORMAT='(A-30, ": ", A0)',"DATABASE",""+pahdb.type+" ("+(pahdb.full ? "complete" : "partial")+")" timer = SYSTIME(/SECONDS) - timer IF timer LT 1 THEN PRINT,FORMAT='(A-30, ": ", A0)',"RESTORE TIME",STRING(FORMAT='(I-3)', timer*1D3)+" MILLISECONDS" $ ELSE IF timer LT 60 THEN PRINT,FORMAT='(A-30, ": ", A0)',"RESTORE TIME",STRING(FORMAT='(I02)',timer)+" SECONDS" $ ELSE IF timer LT 3600 THEN PRINT,FORMAT='(A-30, ": ", A0)',"RESTORE TIME",STRING(FORMAT='(I02,":",I02)',timer/60,timer MOD 60)+" MINUTES" $ ELSE IF timer LT 86400 THEN PRINT,FORMAT='(A-30, ": ", A0)',"RESTORE TIME",STRING(FORMAT='(I02,":",I02,":",I02)',timer/3600,(timer MOD 3600)/60,(timer MOD 3600) MOD 60)+" HOURS" $ ELSE PRINT,FORMAT='(A-30, ": ", A0)',"RESTORE TIME",STRING(FORMAT='(I03)',timer/86400E)+" DAYS" PRINT,FORMAT='(A-30, ": ", A0)',"VERSION (DATE)",""+pahdb.version+" ("+pahdb.date+")" PRINT,FORMAT='(A-30, ": ", I-0)',"TOTAL NUMBER OF SPECIES",N_ELEMENTS(pahdb.data.species) PRINT,FORMAT='(A-30, ": ", I-0)',"TOTAL NUMBER OF TRANSITIONS",N_ELEMENTS(pahdb.data.transitions) PRINT,FORMAT='(A-30,": ", A0)',"COMMENT",pahdb.comment PRINT,"=========================================================" PRINT ENDIF ELSE BEGIN PRINT PRINT,"=========================================================" PRINT," PARSING DATABASE: THIS MAY TAKE A FEW MINUTES " PRINT,"=========================================================" PRINT IF SIZE(Check, /TYPE) EQ 0 THEN Check = 2 XML = OBJ_NEW('AmesPAHdbIDLSuite_XMLParser', SCHEMA_CHECKING=Check) XML->ParseFile,File IF XML->Status() EQ 0 THEN BEGIN pahdb = CREATE_STRUCT('file_md5', self.file_md5, XML->GetDatabase()) PRINT PRINT,"=========================================================" PRINT,"STORING DATABASE IN CACHE : "+file_cache PRINT,"=========================================================" PRINT SAVE,pahdb,FILENAME=file_cache ENDIF ENDELSE self.pahdb = PTR_NEW(TEMPORARY(pahdb)) END ;+ ; Clean-up an AmesPAHdbIDLSuite-instance ; ; :Categories: ; CLASS ; ; :Private: ;- PRO AmesPAHdbIDLSuite::Cleanup COMPILE_OPT IDL2 ON_ERROR,2 IF PTR_VALID(self.pahdb) THEN PTR_FREE,self.pahdb IF PTR_VALID(self.joined) THEN PTR_FREE,self.joined END ;+ ; Create an AmesPAHdbIDLSuite-instance. ; ; :Returns: ; AmesPAHdbIDLSuite-instance ; ; :Keywords: ; Filename: in, optional, type=string ; Database XML-file ; Check: in, optional, type=int ; Check the consistency of the XML-file (defaults to 1) ; Cache: in, optional, type=int ; Use the cache (defaults to 1) ; UpdateCheck: in, optional, type=int ; Check for updates to the Suite (defaults to 1) ; ; :Categories: ; CLASS ;- FUNCTION AmesPAHdbIDLSuite::Init,Filename=Filename,Check=Check,Cache=Cache,UpdateCheck=UpdateCheck COMPILE_OPT IDL2 ON_ERROR,2 PRINT PRINT,"=========================================================" PRINT PRINT," AmesPAHdbIDLSuite " PRINT PRINT," by " PRINT PRINT," Dr. Christiaan Boersma " PRINT PRINT,"=========================================================" PRINT version_file = FILE_DIRNAME(ROUTINE_FILEPATH("amespahdbidlsuite__define", /EITHER)) + '/VERSION' IF FILE_TEST(version_file, /READ) THEN BEGIN OPENR,funit,version_file,/GET_LUN v = '' READF,funit,v self.version = v CLOSE,funit FREE_LUN,funit PRINT PRINT,"=========================================================" PRINT," SUITE DATED: "+STRUPCASE(self.version) PRINT,"=========================================================" PRINT IF KEYWORD_SET(UpdateCheck) THEN BEGIN self->File_WGET,'https://www.astrochemistry.org/pahdb/theoretical/2.00/ajax/amespahdbidlsuite/versioncheck',remote_version IF remote_version EQ '' THEN BEGIN PRINT PRINT,"=========================================================" PRINT," CHECKING FOR UPDATES FAILED " PRINT,"=========================================================" PRINT ENDIF ELSE BEGIN IF self.version EQ remote_version THEN BEGIN PRINT PRINT,"=========================================================" PRINT," NO UPDATES AVAILABLE " PRINT,"=========================================================" PRINT ENDIF ELSE BEGIN PRINT PRINT,"=========================================================" PRINT," UPDATE AVAILABLE: "+STRUPCASE(remote_version) PRINT,"=========================================================" PRINT ENDELSE ENDELSE ENDIF ENDIF PRINT PRINT,"=========================================================" PRINT," WEBSITE: HTTP://WWW.ASTROCHEMISTRY.ORG/PAHDB/ " PRINT,"=========================================================" PRINT PRINT PRINT,"=========================================================" PRINT," CONTACT: CHRISTIAAN.BOERSMA@NASA.GOV " PRINT,"=========================================================" PRINT DEFSYSV,'!GDL',EXISTS=isgdl IF isgdl THEN BEGIN PRINT PRINT,"=========================================================" PRINT," THE AMESPAHDBIDLSUITE IS NOT COMPATIBLE WITH GDL " PRINT,"=========================================================" PRINT self.state = 0 RETURN,0 ENDIF IF NOT KEYWORD_SET(Filename) THEN BEGIN DEFSYSV,'!AMESPAHDEFAULTDB',EXISTS=defsys IF defsys EQ 1 THEN Filename = !AMESPAHDEFAULTDB $ ELSE IF GETENV('AMESPAHDEFAULTDB') NE '' THEN Filename = GETENV('AMESPAHDEFAULTDB') $ ELSE BEGIN PRINT PRINT,"=========================================================" PRINT," DATABASE NOT FOUND: SET IDL OR SYSTEM AMESPAHDEFAULTDB ENVIRONMENT VARIABLE" PRINT,"=========================================================" PRINT self.state = 0 RETURN,self.state ENDELSE ENDIF IF NOT FILE_TEST(Filename, /READ) THEN BEGIN IF (alt = FILE_WHICH(FILE_BASENAME(Filename), /INCLUDE_CURRENT_DIR)) NE '' THEN Filename = alt $ ELSE BEGIN PRINT PRINT,"=========================================================" PRINT," UNABLE TO READ: "+Filename PRINT,"=========================================================" PRINT RETURN,0 ENDELSE ENDIF self->ReadFile,Filename,Check=Check,Cache=Cache RETURN,1 END ;+ ; Defines the AmesPAHdbIDLSuite Class. ; ; :Fields: ; state: type=int ; Internal state ; file_md5: type=string ; MD5-hash of the parsed database file ; version: type=sting ; Versioning information ; pahdb: type=pointer ; Database pointer ; joined: type=pointer ; Pointer to the joined database tables ; ; :Categories: ; CLASS ; ; :Private: ;- PRO AmesPAHdbIDLSuite__DEFINE COMPILE_OPT IDL2 ON_ERROR,2 void = {AmesPAHdbIDLSuite, $ state:0, $ file_md5:'', $ version:'', $ pahdb:PTR_NEW(), $ joined:PTR_NEW()} END ; END OF AmesPAHdbIDLSuite__define.pro