diff --git a/modules/pmi/.github/workflows/build.yml b/modules/pmi/.github/workflows/build.yml index 69883b0081..6afcb6d2a7 100644 --- a/modules/pmi/.github/workflows/build.yml +++ b/modules/pmi/.github/workflows/build.yml @@ -13,7 +13,7 @@ jobs: fail-fast: false matrix: os: [ubuntu-latest] - python-version: ["2.7", "3.11"] + python-version: ["2.7", "3.12"] runs-on: ${{ matrix.os }} steps: diff --git a/modules/pmi/pyext/src/topology/__init__.py b/modules/pmi/pyext/src/topology/__init__.py index a67448ca9a..28e1b9b015 100644 --- a/modules/pmi/pyext/src/topology/__init__.py +++ b/modules/pmi/pyext/src/topology/__init__.py @@ -562,6 +562,12 @@ def add_structure(self, pdb_fn, chain_id, res_range=[], is the ending residue index. @param offset Apply an offset to the residue indexes of the PDB file. This number is added to the PDB sequence. + PMI uses 1-based FASTA numbering internally (the + first residue in the sequence is numbered 1, and + so on). If the PDB chain is not also numbered + starting from 1, apply an offset to make it match + the FASTA. For example, if the PDB is numbered + starting from -5, use an offset of 6 (-5 + 6 = 1). @param model_num Read multi-model PDB and return that model @param ca_only Only read the CA positions from the PDB file @param soft_check If True, it only warns if there are sequence diff --git a/modules/pmi/tools/setup_ci.sh b/modules/pmi/tools/setup_ci.sh index 1064a675da..39545fc5f0 100755 --- a/modules/pmi/tools/setup_ci.sh +++ b/modules/pmi/tools/setup_ci.sh @@ -9,8 +9,13 @@ fi python_version=$1 +if [ ${python_version} = "2.7" ]; then + BOOST="" +else + BOOST="libboost-devel" +fi conda config --remove channels defaults # get conda-forge, not main, packages -conda create --yes -q -n python${python_version} -c salilab -c conda-forge python=${python_version} pip scipy matplotlib imp-nightly gxx_linux-64 eigen cereal swig cmake +conda create --yes -q -n python${python_version} -c salilab -c conda-forge python=${python_version} pip scipy matplotlib imp-nightly ${BOOST} gxx_linux-64 eigen cereal swig cmake eval "$(conda shell.bash hook)" conda activate python${python_version}