diff --git a/DESCRIPTION b/DESCRIPTION index 22b097e..2d0ca36 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -1,6 +1,6 @@ Package: mzAnnotation Title: Signal Annotation Tools for High Resolution Metabolomics -Version: 1.7.4 +Version: 1.7.5 Authors@R: person(given = "Jasen", family = "Finch", diff --git a/NEWS.md b/NEWS.md index 401be22..f693574 100644 --- a/NEWS.md +++ b/NEWS.md @@ -1,3 +1,7 @@ +# mzAnnotation 1.7.5 + +* Fixed error in `relationshipCalculator()` for empty returns. + # mzAnnotation 1.7.4 * Remove `modes` argument form `relationshipCalcualtor()`. diff --git a/R/relationshipCalculator.R b/R/relationshipCalculator.R index c86bd07..2d54cb8 100644 --- a/R/relationshipCalculator.R +++ b/R/relationshipCalculator.R @@ -52,27 +52,29 @@ relationshipCalculator <- function(mz, limit = 0.001, adducts = c("[M-H]1-","[M+ contains('Isotope'), contains('Transformation'),Error) - unique_rel <- relationships %>% - select(contains('ID')) %>% - mutate(fill = 1) %>% - spread(ID2,fill) %>% - { - id1 <- select(., ID1) - . <- select(.,-ID1) - - .[lower.tri(.)] <- NA - . <- bind_cols(.,id1) - . - } %>% - gather(ID2,fill,-ID1) %>% - drop_na() %>% - select(-fill) %>% - mutate(ID2 = as.numeric(ID2)) - - relationships <- relationships %>% - inner_join(unique_rel, - by = c("ID1", "ID2")) %>% - select(-contains('ID')) + if (nrow(relationships) > 1){ + unique_rel <- relationships %>% + select(contains('ID')) %>% + mutate(fill = 1) %>% + spread(ID2,fill) %>% + { + id1 <- select(., ID1) + . <- select(.,-ID1) + + .[lower.tri(.)] <- NA + . <- bind_cols(.,id1) + . + } %>% + gather(ID2,fill,-ID1) %>% + drop_na() %>% + select(-fill) %>% + mutate(ID2 = as.numeric(ID2)) + + relationships <- relationships %>% + inner_join(unique_rel, + by = c("ID1", "ID2")) %>% + select(-contains('ID')) + } return(relationships) } diff --git a/docs/404.html b/docs/404.html index afaf4dc..85d5c1e 100644 --- a/docs/404.html +++ b/docs/404.html @@ -71,7 +71,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/LICENSE-text.html b/docs/LICENSE-text.html index fdc6099..70ed9de 100644 --- a/docs/LICENSE-text.html +++ b/docs/LICENSE-text.html @@ -71,7 +71,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/authors.html b/docs/authors.html index f0cbb5d..87e7263 100644 --- a/docs/authors.html +++ b/docs/authors.html @@ -71,7 +71,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/index.html b/docs/index.html index 89bed56..568d4b8 100644 --- a/docs/index.html +++ b/docs/index.html @@ -32,7 +32,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/news/index.html b/docs/news/index.html index d8b993e..ca8a71c 100644 --- a/docs/news/index.html +++ b/docs/news/index.html @@ -71,7 +71,7 @@ mzAnnotation - 1.7.4 + 1.7.5 @@ -114,6 +114,21 @@

Changelog

Source: NEWS.md +
+

+mzAnnotation 1.7.5

+ +
+
+

+mzAnnotation 1.7.4

+ +

mzAnnotation 1.7.3

diff --git a/docs/pkgdown.yml b/docs/pkgdown.yml index aca1ef0..f581540 100644 --- a/docs/pkgdown.yml +++ b/docs/pkgdown.yml @@ -2,7 +2,7 @@ pandoc: 2.11.2 pkgdown: 1.6.1 pkgdown_sha: ~ articles: {} -last_built: 2021-04-29T17:14Z +last_built: 2021-04-29T19:13Z urls: reference: https://jasenfinch.github.io/mzAnnotation//reference article: https://jasenfinch.github.io/mzAnnotation//articles diff --git a/docs/reference/MetaboliteDatabase-class.html b/docs/reference/MetaboliteDatabase-class.html index 077fbd7..9996e8f 100644 --- a/docs/reference/MetaboliteDatabase-class.html +++ b/docs/reference/MetaboliteDatabase-class.html @@ -72,7 +72,7 @@ mzAnnotation - 1.7.4 + 1.7.5
diff --git a/docs/reference/PIPsearch.html b/docs/reference/PIPsearch.html index 2d2eb4a..4910b97 100644 --- a/docs/reference/PIPsearch.html +++ b/docs/reference/PIPsearch.html @@ -72,7 +72,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/reference/adductTransformMF.html b/docs/reference/adductTransformMF.html index 6b5f440..a67fb22 100644 --- a/docs/reference/adductTransformMF.html +++ b/docs/reference/adductTransformMF.html @@ -72,7 +72,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/reference/adducts.html b/docs/reference/adducts.html index c973f46..71ed9b3 100644 --- a/docs/reference/adducts.html +++ b/docs/reference/adducts.html @@ -72,7 +72,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/reference/aminoAcids.html b/docs/reference/aminoAcids.html index d2eb810..ed05de1 100644 --- a/docs/reference/aminoAcids.html +++ b/docs/reference/aminoAcids.html @@ -72,7 +72,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/reference/calcAccurateMass.html b/docs/reference/calcAccurateMass.html index 56dbdf5..4ecea9b 100644 --- a/docs/reference/calcAccurateMass.html +++ b/docs/reference/calcAccurateMass.html @@ -72,7 +72,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/reference/calcAdducts.html b/docs/reference/calcAdducts.html index ede9777..5803a89 100644 --- a/docs/reference/calcAdducts.html +++ b/docs/reference/calcAdducts.html @@ -72,7 +72,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/reference/calcM.html b/docs/reference/calcM.html index a1fa2ad..51ed77b 100644 --- a/docs/reference/calcM.html +++ b/docs/reference/calcM.html @@ -72,7 +72,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/reference/calcMZ.html b/docs/reference/calcMZ.html index dd7b9fe..439be59 100644 --- a/docs/reference/calcMZ.html +++ b/docs/reference/calcMZ.html @@ -72,7 +72,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/reference/convert.html b/docs/reference/convert.html index 2bb9548..ad93647 100644 --- a/docs/reference/convert.html +++ b/docs/reference/convert.html @@ -72,7 +72,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/reference/descriptors.html b/docs/reference/descriptors.html index 94fcf37..dc8dfb2 100644 --- a/docs/reference/descriptors.html +++ b/docs/reference/descriptors.html @@ -72,7 +72,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/reference/elements.html b/docs/reference/elements.html index 7f6935d..5f9b5b9 100644 --- a/docs/reference/elements.html +++ b/docs/reference/elements.html @@ -72,7 +72,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/reference/filterACCESSIONS.html b/docs/reference/filterACCESSIONS.html index bdad60b..0f5a434 100644 --- a/docs/reference/filterACCESSIONS.html +++ b/docs/reference/filterACCESSIONS.html @@ -72,7 +72,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/reference/filterER.html b/docs/reference/filterER.html index b6d6019..234d397 100644 --- a/docs/reference/filterER.html +++ b/docs/reference/filterER.html @@ -72,7 +72,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/reference/filterIP.html b/docs/reference/filterIP.html index 41e0bf1..6389e42 100644 --- a/docs/reference/filterIP.html +++ b/docs/reference/filterIP.html @@ -72,7 +72,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/reference/filterMF.html b/docs/reference/filterMF.html index daf0923..716f776 100644 --- a/docs/reference/filterMF.html +++ b/docs/reference/filterMF.html @@ -72,7 +72,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/reference/filterMR.html b/docs/reference/filterMR.html index 16dd4d1..d028ab6 100644 --- a/docs/reference/filterMR.html +++ b/docs/reference/filterMR.html @@ -72,7 +72,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/reference/generateMF.html b/docs/reference/generateMF.html index edd498c..da9ab50 100644 --- a/docs/reference/generateMF.html +++ b/docs/reference/generateMF.html @@ -72,7 +72,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/reference/getAccessions.html b/docs/reference/getAccessions.html index 582e78d..490ee7c 100644 --- a/docs/reference/getAccessions.html +++ b/docs/reference/getAccessions.html @@ -72,7 +72,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/reference/getDescriptors.html b/docs/reference/getDescriptors.html index f7a1e22..0b1f2cc 100644 --- a/docs/reference/getDescriptors.html +++ b/docs/reference/getDescriptors.html @@ -72,7 +72,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/reference/index.html b/docs/reference/index.html index fb5c311..79587be 100644 --- a/docs/reference/index.html +++ b/docs/reference/index.html @@ -71,7 +71,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/reference/ionisationProducts.html b/docs/reference/ionisationProducts.html index 3eb7951..2d03efa 100644 --- a/docs/reference/ionisationProducts.html +++ b/docs/reference/ionisationProducts.html @@ -72,7 +72,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/reference/isotopeDistribution.html b/docs/reference/isotopeDistribution.html index 89558dd..a8c527c 100644 --- a/docs/reference/isotopeDistribution.html +++ b/docs/reference/isotopeDistribution.html @@ -72,7 +72,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/reference/isotopes.html b/docs/reference/isotopes.html index 5cb8596..4db7ee4 100644 --- a/docs/reference/isotopes.html +++ b/docs/reference/isotopes.html @@ -72,7 +72,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/reference/metaboliteDB.html b/docs/reference/metaboliteDB.html index 658ed48..fc9440b 100644 --- a/docs/reference/metaboliteDB.html +++ b/docs/reference/metaboliteDB.html @@ -72,7 +72,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/reference/ppmError.html b/docs/reference/ppmError.html index 47bda90..b23f0d3 100644 --- a/docs/reference/ppmError.html +++ b/docs/reference/ppmError.html @@ -72,7 +72,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/reference/ppmRange.html b/docs/reference/ppmRange.html index 4a5f36f..ab006e0 100644 --- a/docs/reference/ppmRange.html +++ b/docs/reference/ppmRange.html @@ -72,7 +72,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/reference/relationshipCalculator.html b/docs/reference/relationshipCalculator.html index d93f3a3..fec28eb 100644 --- a/docs/reference/relationshipCalculator.html +++ b/docs/reference/relationshipCalculator.html @@ -72,7 +72,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/reference/show-MetaboliteDatabase-method.html b/docs/reference/show-MetaboliteDatabase-method.html index 9c1350d..04201e3 100644 --- a/docs/reference/show-MetaboliteDatabase-method.html +++ b/docs/reference/show-MetaboliteDatabase-method.html @@ -72,7 +72,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/reference/smartsSearch.html b/docs/reference/smartsSearch.html index 48ab626..e5cdf56 100644 --- a/docs/reference/smartsSearch.html +++ b/docs/reference/smartsSearch.html @@ -72,7 +72,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/reference/smileToAccurateMass.html b/docs/reference/smileToAccurateMass.html index 9461e15..aafbe8b 100644 --- a/docs/reference/smileToAccurateMass.html +++ b/docs/reference/smileToAccurateMass.html @@ -72,7 +72,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/reference/smileToMF.html b/docs/reference/smileToMF.html index 926b5f4..f3d8fe4 100644 --- a/docs/reference/smileToMF.html +++ b/docs/reference/smileToMF.html @@ -72,7 +72,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/reference/transformMF.html b/docs/reference/transformMF.html index 1fc9d38..d76171b 100644 --- a/docs/reference/transformMF.html +++ b/docs/reference/transformMF.html @@ -72,7 +72,7 @@ mzAnnotation - 1.7.4 + 1.7.5 diff --git a/docs/reference/transformations.html b/docs/reference/transformations.html index bb2ba21..1832515 100644 --- a/docs/reference/transformations.html +++ b/docs/reference/transformations.html @@ -72,7 +72,7 @@ mzAnnotation - 1.7.4 + 1.7.5