Merge pull request #1656 from drroe/fix.cif.chain

Chain ID is now a string as of cpptraj version 6.27.0
Amber-MD · Jun 14, 2024 · 2f5f16d · 2f5f16d
2 parents a318898 + eaa22ab
commit 2f5f16d
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Showing 3 changed files with 5 additions and 4 deletions.
diff --git a/.github/workflows/python-package-conda.yml b/.github/workflows/python-package-conda.yml
@@ -41,6 +41,7 @@ jobs:
         export PATH=$HOME/bin:$PATH
     - name: Install conda packages
       run: |
+        conda update conda
         conda env update --file environment.yml --name base        
     - name: Install cpptraj
       run: |

diff --git a/pytraj/core/topology_objects.pxd b/pytraj/core/topology_objects.pxd
@@ -70,7 +70,7 @@ cdef extern from "Residue.h":
     cdef cppclass _Residue "Residue":
         _Residue()
         _Residue(int onum, const _NameType& resname, int first_AtomIn)
-        _Residue(_NameType& n, int r, char ic, char cid)
+        _Residue(_NameType& n, int r, char ic, const string& cid)
         inline void SetLastAtom(int i)
         inline void SetOriginalNum(int i)
         inline int FirstAtom() const 

diff --git a/pytraj/core/topology_objects.pyx b/pytraj/core/topology_objects.pyx
@@ -163,13 +163,13 @@ cdef class Residue:
 
     Examples
     --------
-    >>> Residue('ALA', resid=0, icode=0, chainID=0)
+    >>> Residue('ALA', resid=0, icode=0, chainID='')
     '''
 
-    def __cinit__(self, name='', int resid=0, icode=0, chainID=0):
+    def __cinit__(self, name='', int resid=0, icode=0, chainID=''):
         cdef NameType resname = NameType(name)
         cdef char icode_ = <int> icode
-        cdef char chainID_ = <int> chainID
+        cdef string chainID_ = chainID.encode()
         self.thisptr = new _Residue(resname.thisptr[0], <int> resid,
                                     icode_, chainID_)