diff --git a/dfsdsdf b/dfsdsdf new file mode 100644 index 000000000..1f5a3a382 --- /dev/null +++ b/dfsdsdf @@ -0,0 +1,30 @@ + origin/556-optim-update-sequence-range-visibility + origin/EdPknotFixBug + origin/EternaJS-new-oligo-method + origin/HEAD -> origin/dev + origin/OligoEnergyBug + origin/batch-renderer + origin/codon-cycler + origin/complexesAndConcentrations + origin/cypress + origin/degscore_predict + origin/dependabot/npm_and_yarn/three-0.125.0 + origin/dev + origin/duplicate-buttons-for-drag-and-drop + origin/ensembleDefect + origin/eterna-nova + origin/eterna2-skeleton + origin/fix-zoom-centering + origin/i18n-tempaltetag + origin/master + origin/mercedconfig + origin/new-state-managment + origin/new-toolbar-updates + origin/offline + origin/pr-new_toolbar + origin/puzzlemaker-constraints + origin/scripts-changes + origin/sheila + origin/studs + origin/trunk + origin/v2 diff --git a/lib/NUPACK/emscripten/FullEnsemble.cpp b/lib/NUPACK/emscripten/FullEnsemble.cpp index a118fe213..6fe23c13a 100644 --- a/lib/NUPACK/emscripten/FullEnsemble.cpp +++ b/lib/NUPACK/emscripten/FullEnsemble.cpp @@ -21,74 +21,33 @@ extern int Multistranded; FullAdvancedResult* FullEnsembleWithOligos(const std::string& seqString, int temperature, float kcalDeltaRange, bool const pseudoknotted = false) { //this chuck of code sets up the variables used to represent adn configure the sequence for the C code to use - auto autoSeqString = MakeCString(seqString); - char* string = autoSeqString.get(); - int seqNum[MAXSEQLENGTH+1]; - - - - //runtime_constants.h defines NAD_INFINITY - //#define NAD_INFINITY 100000 //artificial value for positive infinity - //this is how teh dnastructure call looks for subopt.c which is waht iran when you ron normal nupack compiled code - //here are comments from pfuncutilheaders.h on hwat the attributes of dnastructures consist of - - //oneDnaStruct and dnaStructures are used for enumerating sequences - // typedef struct { - // int *theStruct; //describes what is paired to what - // DBL_TYPE error; //accumulated error (from the mfe) for a structure - // DBL_TYPE correctedEnergy; //actual energy of a structure - // int slength; - // //(accounting for symmetry). - // } oneDnaStruct; - // - // typedef struct { - // oneDnaStruct *validStructs; - //int nStructs; //# of structures stored - //int nAlloc; //# of structures allocated - // int seqlength; - // DBL_TYPE minError; //minimum deviation from mfe for all seqs - //in validStructs - // - //} dnaStructures; - - //this struct will store - //all the structures within the given range - dnaStructures suboptStructs = {NULL, 0, 0, 0, NAD_INFINITY}; - - //convert from how it comes from eterna to how nuapck needs it for joined oligos '+' - char* pc; - do { - pc = strchr(string, '&'); - if (pc) (*pc) = '+'; - } while(pc); + SequenceStructureInfo rna_info = SequenceStructureInfo(); + setSequenceInfo(seqString, &rna_info); - - int seqStringLength = strlen(string); - convertSeq(string, seqNum, seqStringLength); - - //first get the ensemble through subopt - if ( pseudoknotted ) { - mfeFullWithSym_SubOpt(seqNum, seqStringLength, &suboptStructs, 5, RNA, 1 /*DANGLETYPE*/, - temperature, TRUE, (DBL_TYPE) kcalDeltaRange, + if ( rna_info.isPknot==TRUE ) { + mfeFullWithSym_SubOpt(rna_info.sequenceNumber, rna_info.sequenceLength, &rna_info.ensemebleStructs, 5, RNA, 1 /*DANGLETYPE*/, + rna_info.temperature, TRUE, (DBL_TYPE) kcalDeltaRange, 0, SODIUM_CONC, MAGNESIUM_CONC, USE_LONG_HELIX_FOR_SALT_CORRECTION); } else { - mfeFullWithSym_SubOpt(seqNum, seqStringLength, &suboptStructs, 3, RNA, 1 /*DANGLETYPE*/, - temperature, TRUE, (DBL_TYPE) kcalDeltaRange, + mfeFullWithSym_SubOpt(rna_info.sequenceNumber, rna_info.sequenceLength, &rna_info.ensemebleStructs, 3, RNA, 1 /*DANGLETYPE*/, + rna_info.temperature, TRUE, (DBL_TYPE) kcalDeltaRange, 0, SODIUM_CONC, MAGNESIUM_CONC, USE_LONG_HELIX_FOR_SALT_CORRECTION); } + + //now process the results for return to TS //initialize the result to return FullAdvancedResult* result = new FullAdvancedResult(); int i, j; //get dot bracket notation from data - for (i = 0; i < suboptStructs.nStructs; i++ ) { - oneDnaStruct currentStruct = suboptStructs.validStructs[i]; + for (i = 0; i < rna_info.ensemebleStructs.nStructs; i++ ) { + oneDnaStruct currentStruct = rna_info.ensemebleStructs.validStructs[i]; //each structure reset this std::string singlestructure = ""; - for (j = 0; j < suboptStructs.seqlength; j++ ) { + for (j = 0; j < rna_info.ensemebleStructs.seqlength; j++ ) { if ( currentStruct.theStruct[j] > j ) { singlestructure.push_back('('); } @@ -98,9 +57,9 @@ FullAdvancedResult* FullEnsembleWithOligos(const std::string& seqString, int tem else singlestructure.push_back(')'); } - + char* pc; std::string constraints = singlestructure; - for (pc = string, i = 0, j = 0; (*pc); pc++, j++) { + for (pc = rna_info.sequenceChar, i = 0, j = 0; (*pc); pc++, j++) { auto value = ((*pc) == '+' ? '&' : constraints[i++]); if (j < singlestructure.length()) { singlestructure[j] = value; @@ -120,71 +79,45 @@ FullAdvancedResult* FullEnsembleWithOligos(const std::string& seqString, int tem result->suboptFreeEnergy.push_back(correctedEnergy); } - clearDnaStructures(&suboptStructs); + + clearDnaStructures(&rna_info.ensemebleStructs); + return result; } FullAdvancedResult* FullEnsembleNoBindingSite(const std::string& seqString, int temperature, float kcalDeltaRange, bool const pseudoknotted = false) { - //this chuck of code sets up the variables used to represent adn configure the sequence for the C code to use - auto autoSeqString = MakeCString(seqString); - char* string = autoSeqString.get(); - int seqNum[MAXSEQLENGTH+1]; - int seqStringLength = strlen(string); - //runtime_constants.h defines NAD_INFINITY - //#define NAD_INFINITY 100000 //artificial value for positive infinity - //this is how teh dnastructure call looks for subopt.c which is waht iran when you ron normal nupack compiled code - //here are comments from pfuncutilheaders.h on hwat the attributes of dnastructures consist of - - //oneDnaStruct and dnaStructures are used for enumerating sequences - // typedef struct { - // int *theStruct; //describes what is paired to what - // DBL_TYPE error; //accumulated error (from the mfe) for a structure - // DBL_TYPE correctedEnergy; //actual energy of a structure - // int slength; - // //(accounting for symmetry). - // } oneDnaStruct; - // - // typedef struct { - // oneDnaStruct *validStructs; - //int nStructs; //# of structures stored - //int nAlloc; //# of structures allocated - // int seqlength; - // DBL_TYPE minError; //minimum deviation from mfe for all seqs - //in validStructs - // - //} dnaStructures; - - //this struct will store - //all the structures within the given range - dnaStructures suboptStructs = {NULL, 0, 0, 0, NAD_INFINITY}; - convertSeq(string, seqNum, seqStringLength); - - - + SequenceStructureInfo rna_info = SequenceStructureInfo(); + setSequenceInfo(seqString, &rna_info); + setGlobals(NULL, NULL, pseudoknotted, temperature, &rna_info); + //first get the ensemble through subopt - if ( pseudoknotted ) { - mfeFullWithSym_SubOpt(seqNum, seqStringLength, &suboptStructs, 5, RNA, 1 /*DANGLETYPE*/, - temperature, TRUE, (DBL_TYPE) kcalDeltaRange, + if ( rna_info.isPknot == TRUE ) { + mfeFullWithSym_SubOpt(rna_info.sequenceNumber, rna_info.sequenceLength, &rna_info.ensemebleStructs, 5, RNA, 1 /*DANGLETYPE*/, + rna_info.temperature, TRUE, (DBL_TYPE) kcalDeltaRange, 0, SODIUM_CONC, MAGNESIUM_CONC, USE_LONG_HELIX_FOR_SALT_CORRECTION); } else { - mfeFullWithSym_SubOpt(seqNum, seqStringLength, &suboptStructs, 3, RNA, 1 /*DANGLETYPE*/, - temperature, TRUE, (DBL_TYPE) kcalDeltaRange, + mfeFullWithSym_SubOpt(rna_info.sequenceNumber, rna_info.sequenceLength, &rna_info.ensemebleStructs, 3, RNA, 1 /*DANGLETYPE*/, + rna_info.temperature, TRUE, (DBL_TYPE) kcalDeltaRange, 0, SODIUM_CONC, MAGNESIUM_CONC, USE_LONG_HELIX_FOR_SALT_CORRECTION); } - //initialize the result to return - + + //now process the results for return to TS + //initialize the result to return + FullAdvancedResult* result = new FullAdvancedResult(); std::string mfeStructure; //get dot bracket notation from data - for ( int i = 0; i < suboptStructs.nStructs; i++ ) { - oneDnaStruct currentStruct = suboptStructs.validStructs[i]; + + for ( int i = 0; i < rna_info.ensemebleStructs.nStructs; i++ ) { + rna_info.currentStruct = rna_info.ensemebleStructs.validStructs[i]; //get the secondary strucutre in dot paren notation - std::string singlestructure = getDotParens(pseudoknotted, suboptStructs.seqlength, ¤tStruct); + std::string singlestructure = getDotParens(pseudoknotted, rna_info.ensemebleStructs.seqlength, &rna_info.currentStruct); + if (i == 0) { //this is the first one so it is the mfe @@ -192,104 +125,60 @@ FullAdvancedResult* FullEnsembleNoBindingSite(const std::string& seqString, int } //get energies - double energyError = currentStruct.error; - double correctedEnergy = currentStruct.correctedEnergy; + double energyError = rna_info.currentStruct.error; + double correctedEnergy = rna_info.currentStruct.correctedEnergy; - + //std::string test(rna_info.sequenceNumber); + std::string test; + for (int j =0; j < rna_info.sequenceLength; j++) { + test = test + std::to_string(rna_info.sequenceNumber[j]); + } //write out data result->suboptStructures.push_back(singlestructure); result->suboptEnergyError.push_back(energyError); result->suboptFreeEnergy.push_back(correctedEnergy); } - clearDnaStructures(&suboptStructs); + + clearDnaStructures(&rna_info.ensemebleStructs); + return result; } -/* - mode is how to do the ED - 1= do only ED - 2 = do only MFE ED - 3 = do both -*/ + FullEnsembleDefectResult* GetEnsembleDefect(const std::string& seqString, const std::string& MfeStructure, int temperature, bool pseudoknot) { - FullEnsembleDefectResult* result = new FullEnsembleDefectResult(); - int complexity; - DBL_TYPE nsStar_ED; - int i; - int nNicks; - int seqlength; - int tmpLength; - int seqNum[MAXSEQLENGTH+1]; - - //set the globals - USE_MFE=0; - ONLY_ONE_MFE=0; - - if (pseudoknot == true) { - DO_PSEUDOKNOTS = 1; - } else { - DO_PSEUDOKNOTS = 0; - } - - if ( !DO_PSEUDOKNOTS ) { - complexity = 3; - } else { - complexity = 5; - } - - - //convert sequence from string to char* - auto autoSeqString = MakeCString(seqString); - char* seqChar = autoSeqString.get(); - + FullEnsembleDefectResult* result = new FullEnsembleDefectResult(); + + SequenceStructureInfo rna_info = SequenceStructureInfo(); + setSequenceInfo(seqString, &rna_info); + setStructureInfo(MfeStructure, &rna_info); + setGlobals(FALSE,FALSE,pseudoknot,temperature, &rna_info); - //convert sequence from latin based characters "A,C,U,G" into numerical representation A=1, C=2, G=3. U=4 - seqlength = tmpLength = strlen(seqChar); - convertSeq(seqChar, seqNum, tmpLength); - - // Get the number of strand breaks - nNicks = 0; - for (i = 0; i < tmpLength; i++) { - if (seqChar[i] == '+') { - nNicks++; - } - } - - // New sequence length removing the number of breaks or pluses from the total - seqlength -= nNicks; + DBL_TYPE nsStar_ED; + + // Allocate memory for storing pair probabilities + pairPr = (DBL_TYPE*) calloc( (rna_info.sequenceLength+1)*(rna_info.sequenceLength+1), sizeof(DBL_TYPE)); + // Allocate memory for storing pair probabilities + pairPrPbg = (DBL_TYPE*) calloc( (rna_info.sequenceLength+1)*(rna_info.sequenceLength+1), sizeof(DBL_TYPE)); + pairPrPb = (DBL_TYPE*) calloc( (rna_info.sequenceLength+1)*(rna_info.sequenceLength+1), sizeof(DBL_TYPE)); - //convert the string structure to a char array - auto autoMfeStructure = MakeCString(MfeStructure); - char* MfeStructureChar = autoMfeStructure.get(); - //get the pairs from the struct - int thepairs[MAXSEQLENGTH+1]; - getStructureFromParens(MfeStructureChar, thepairs, seqlength); - - // Allocate memory for storing pair probabilities - pairPr = (DBL_TYPE*) calloc( (seqlength+1)*(seqlength+1), sizeof(DBL_TYPE)); - // Allocate memory for storing pair probabilities - pairPrPbg = (DBL_TYPE*) calloc( (seqlength+1)*(seqlength+1), sizeof(DBL_TYPE)); - pairPrPb = (DBL_TYPE*) calloc( (seqlength+1)*(seqlength+1), sizeof(DBL_TYPE)); + nsStar_ED = nsStarPairsOrParensFull(rna_info.sequenceLength, rna_info.sequenceNumber, rna_info.thePairs, NULL, + rna_info.complexity, RNA, 1 /*DANGLETYPE*/, + rna_info.temperature, SODIUM_CONC, + MAGNESIUM_CONC, USE_LONG_HELIX_FOR_SALT_CORRECTION); + + result->ensembleDefect = (long double) nsStar_ED; + result->ensembleDefectNormalized = (long double) nsStar_ED/rna_info.sequenceLength; - nsStar_ED = nsStarPairsOrParensFull(seqlength, seqNum, thepairs, NULL, - complexity, RNA, 1 /*DANGLETYPE*/, - temperature, SODIUM_CONC, - MAGNESIUM_CONC, USE_LONG_HELIX_FOR_SALT_CORRECTION); + free(pairPrPbg); + free(pairPrPb); - - result->ensembleDefect = (long double) nsStar_ED; - result->ensembleDefectNormalized = (long double) nsStar_ED/seqlength; - - free(pairPr); - free(pairPrPbg); - free(pairPrPb); + return result; - return result; } diff --git a/lib/NUPACK/emscripten/FullEnsemble.h b/lib/NUPACK/emscripten/FullEnsemble.h index 5f5baad70..7d1d7c83e 100644 --- a/lib/NUPACK/emscripten/FullEnsemble.h +++ b/lib/NUPACK/emscripten/FullEnsemble.h @@ -13,7 +13,9 @@ struct FullAdvancedResult { struct FullEnsembleDefectResult { double ensembleDefect; - double ensembleDefectNormalized; + + double ensembleDefectNormalized; + }; FullAdvancedResult* FullEnsembleNoBindingSite (const std::string& seqString, int temperature, float kcalDeltaRange, bool const pseudoknotted); diff --git a/lib/NUPACK/emscripten/Utils.cpp b/lib/NUPACK/emscripten/Utils.cpp index 013c7ea25..577fb6477 100644 --- a/lib/NUPACK/emscripten/Utils.cpp +++ b/lib/NUPACK/emscripten/Utils.cpp @@ -1,6 +1,11 @@ #include #include "Utils.h" +#include "src/thermo/utils/pfuncUtilsConstants.h" +#include "src/thermo/utils/pfuncUtilsHeader.h" +#include "src/shared/utilsHeader.h" +#include "src/thermo/utils/DNAExternals.h" + //this is the current implementation of generating the dot paren structure from the fold as of 7/20/22 //this seams to be lacking compaired to nupacks PrintDNAStructure called by the basics apps //when displaying the structure @@ -129,3 +134,109 @@ std::string getDotParens(bool pseudoknotted, const int seqlength, oneDnaStruct * return singlestructure; } } + + +void setSequenceInfo(const std::string& seqString, SequenceStructureInfo *info) { + + + int i; + int nNicks; + int seqlength; + int tmpLength; + int seqNum[MAXSEQLENGTH+1]; + char* pc; + + //first do sequence stuff + //convert sequence from string to char* + auto autoSeqString = MakeCString(seqString); + char* seqChar = autoSeqString.get(); + + //if multifold then change & to a + + do { + pc = strchr(seqChar, '&'); + if (pc) (*pc) = '+'; + } while(pc); + + //convert sequence from latin based characters "A,C,U,G" into numerical representation A=1, C=2, G=3. U=4 + seqlength = tmpLength = strlen(seqChar); + convertSeq(seqChar, seqNum, tmpLength); + + // Get the number of strand breaks + nNicks = 0; + for (i = 0; i < tmpLength; i++) { + if (seqChar[i] == '+') { + nNicks++; + } + } + + // New sequence length removing the number of breaks or pluses from the total + seqlength -= nNicks; + + info->sequenceString=seqString; + info->sequenceLength=seqlength; + + info->sequenceNumber=new int[tmpLength]; + std::copy(seqNum, seqNum+tmpLength, info->sequenceNumber); + + info->sequenceChar = new char[tmpLength]; + std::copy(seqChar, seqChar+tmpLength, info->sequenceChar); + + +} + +void setStructureInfo(const std::string& structString, SequenceStructureInfo *info) { + + //now do structure stuff + //convert the string structure to a char array + auto autoStructure = MakeCString(structString); + char* structureChar = autoStructure.get(); + + //get the pairs from the struct + int thepairs[MAXSEQLENGTH+1]; + getStructureFromParens(structureChar, thepairs, info->sequenceLength); + + info->structureString=structString; + info->structChar = new char[info->sequenceLength]; + std::copy(structureChar, structureChar+info->sequenceLength, info->structChar); + info->thePairs = new int[info->sequenceLength]; + std::copy(thepairs, thepairs+info->sequenceLength, info->thePairs); +} + +void setGlobals(const bool useMFE, bool onlyOneMFE, bool doPseudoknot, int temperature, SequenceStructureInfo *info) { + + //set the globals + + if(useMFE==TRUE) { + USE_MFE=1; + } + + else if (useMFE==FALSE) { + USE_MFE=0; + } + + if(onlyOneMFE==TRUE) { + ONLY_ONE_MFE=1; + } + else if (onlyOneMFE==FALSE) { + ONLY_ONE_MFE=0; + } + + + if (doPseudoknot == TRUE) { + DO_PSEUDOKNOTS = 1; + info->isPknot=TRUE; + } else if (doPseudoknot == FALSE) { + DO_PSEUDOKNOTS = 0; + info->isPknot=FALSE; + } + + if ( !DO_PSEUDOKNOTS ) { + info->complexity = 3; + } else { + info->complexity = 5; + } + + info->temperature=temperature; + +} + diff --git a/lib/NUPACK/emscripten/Utils.h b/lib/NUPACK/emscripten/Utils.h index 507b0fcb3..2a6108a16 100644 --- a/lib/NUPACK/emscripten/Utils.h +++ b/lib/NUPACK/emscripten/Utils.h @@ -1,4 +1,32 @@ #include +#include +#include +#include "EmscriptenUtils.h" #include "src/thermo/utils/pfuncUtilsHeader.h" -std::string getDotParens(bool pseudoknotted, const int seqlength, oneDnaStruct *currentStruct); \ No newline at end of file +struct SequenceStructureInfo { + //sequence stuff + std::string sequenceString; + char* sequenceChar; + int* sequenceNumber; + int sequenceLength; + + //structure stuff + std::string structureString; + char *structChar; + int *thePairs; + dnaStructures ensemebleStructs={NULL, 0, 0, 0, NAD_INFINITY}; + oneDnaStruct currentStruct; + + //pknotStuff + bool isPknot; + int complexity; + + //other stuff + int temperature; +}; + +std::string getDotParens(bool pseudoknotted, const int seqlength, oneDnaStruct *currentStruct); +void setSequenceInfo(const std::string& seqString, SequenceStructureInfo *info); +void setStructureInfo(const std::string& structString, SequenceStructureInfo *info); +void setGlobals(bool useMFE, bool onlyOneMFE, bool doPseudoknot, int temperature, SequenceStructureInfo *info); \ No newline at end of file diff --git a/package-lock.json b/package-lock.json index 99f89e178..4a29dbff2 100644 --- a/package-lock.json +++ b/package-lock.json @@ -16458,39 +16458,12 @@ } } }, - 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