logged a bit more

cleaned up test by removing unuseful comments
ncats · Jan 24, 2024 · fae4b7b · fae4b7b
1 parent ebcfd4b
commit fae4b7b
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Showing 2 changed files with 1 addition and 7 deletions.
diff --git a/gsrs-module-substance-example/src/test/java/example/prot/ProtCalculationTest.java b/gsrs-module-substance-example/src/test/java/example/prot/ProtCalculationTest.java
@@ -655,13 +655,6 @@ public void proteinMolFormulaDisulfidesTest() {
         protein.subunits.add(subunit1);
         subunit1.sequence =
                 "CMMC";
-        // M  	C5H11NO2S
-        // C    C3H7NO2S
-        // expected formula for entire thing before disulfides: (C (5*2 + 3*2) H (11*2 + 7*2 -2) N (2 + 2) O (2+2*2 -1)
-        //      C 16    H (22+14-3*2) N 4 O (2*2 +2*2 - 3)
-        //  C 16    H 30 N 4    O 5
-        // -2 H for one disulfide
-        // C16H28N4O5S4
 
         DisulfideLink disulfideLink = new DisulfideLink();
         List<Site> sitesDisulfide = new ArrayList<>();

diff --git a/gsrs-module-substances-core/src/main/java/ix/ginas/utils/ProteinUtils.java b/gsrs-module-substances-core/src/main/java/ix/ginas/utils/ProteinUtils.java
@@ -325,6 +325,7 @@ public static MolecularWeightAndFormulaContribution generateProteinWeightAndForm
                 total, makeFormulaFromMap(formulaCounts), disulfideContribution));
         total -= disulfideContribution;
         int numberOfHydrogensToRemove = getNumberOfHydrogensToRemoveForDisulfides(ps.protein);
+        log.warn("numberOfHydrogensToRemove: {}", numberOfHydrogensToRemove);
         Map<String, SingleThreadCounter> formulaMapWithContrib[] =new Map[1];
         formulaMapWithContrib[0]=formulaCounts;
         if (ps.hasModifications() && ps.modifications.structuralModifications.size() > 0) {