fixed atomselect not working on resid < 20

moleculekit/atomselect/atomselect.py

@@ -121,6 +121,27 @@ def fn(x, y):
             return (propvals % val1) != val2
         raise RuntimeError(f"Unknown modulo operand {oper}")
 
+    if operation == "molprop_int_comp":
+        # TODO: This can probably be condensed to "comp" rule by evaluating the molprop itself first
+        molprop = node[2]
+        val2 = node[3]
+        op = node[1]
+
+        propvals = get_molprop(mol, molprop, analysis)
+        if op in ("=", "=="):
+            if _is_float(val2) or _is_float(propvals):
+                return abs(val2 - propvals) < 1e-6
+            return propvals == val2
+        if op == "<":
+            return propvals < val2
+        if op == ">":
+            return propvals > val2
+        if op == "<=":
+            return propvals <= val2
+        if op == ">=":
+            return propvals >= val2
+        raise RuntimeError(f"Invalid comparison op {op}")
+
     if operation == "logop":
         op = node[1]
         if op == "and":
@@ -352,6 +373,7 @@ def test_atomselect(self):
             "backbonetype nucleicback",
             "backbonetype normal",
             "backbonetype proteinback and residue 15 to 20",
+            "resid < 20",
         ]
 
         pdbids = [

moleculekit/atomselect/languageparser.py

@@ -373,6 +373,13 @@ def p_molprop_string(p):
     p[0] = p[1]
 
 
+def p_molprop_int_comp(p):
+    """
+    expression : molprop_int compop expression  %prec COMP
+    """
+    p[0] = ("molprop_int_comp", p[2], p[1], p[3])
+
+
 def p_molprop_int_modulo(p):
     """
     molprop_int_eq : molprop_int MODULO integer DOUBLEEQ integer
@@ -591,6 +598,7 @@ def test_parser(self):
             "(occupancy 1) and same beta as exwithin 3 of (occupancy 0)",
             "backbonetype proteinback or backbonetype nucleicback or backbonetype normal",
             "beta 2 3",
+            "resid < 20",
         ]
 
         for sel in selections: