コード例 #1
0
ファイル: selecting.py プロジェクト: evonove/pymol
    def pop(name, source, enable=-1, quiet=1, _self=cmd):
        '''
DESCRIPTION

    "pop" provides a mechanism of iterating through an atom selection
    atom by atom, where each atom is sequentially assigned to the
    named selection.
    
USAGE

    pop name, source
    
EXAMPLE

    select src, name ca

    python
    while cmd.pop("tmp","src"):
        cmd.zoom("tmp",2, animate=1)
        for a in range(30):
           cmd.refresh()
           time.sleep(0.05)
    python end
    
PYMOL API

    cmd.deselect()
        '''
        r = DEFAULT_ERROR
        try:
            _self.lock(_self)
            r = _cmd.pop(_self._COb,str(name),str(source),int(quiet))
            if is_ok(r):
                enable = int(enable)
                if enable>0:
                    r = _cmd.onoff(_self._COb,str(name),1,0);
                elif enable == 0:
                    r = _cmd.onoff(_self._COb,str(name),0,0)
        finally:
            _self.unlock(r,_self)
        if _self._raising(r,_self): raise pymol.CmdException                  
        return r
コード例 #2
0
ファイル: selecting.py プロジェクト: evonove/pymol
    def select(name, selection="", enable=-1, quiet=1, merge=0, state=0, domain='',_self=cmd): 
        '''
DESCRIPTION

    "select" creates a named atom selection from a
    selection-expression.

USAGE

    select name, selection [, enable [, quiet [, merge [, state [, domain ]]]]]

ARGUMENTS

    name = a unique name for the selection

    selection = a selection-expression

NOTES

    If a selection-expression with explicit surrounding parethenses is
    provided as the first argument, then the default selection name
    is used as the name argument.

EXAMPLES 

    select chA, chain A
    select ( resn his )
    select near142, resi 142 around 5

PYMOL API

    cmd.select(string name, string selection)

SEE ALSO

    delete
        '''
        r = DEFAULT_ERROR
        try:
            _self.lock(_self)
            if selection=="":
                selection = name                    
                if _cmd.get(_self._COb,"auto_number_selections")!=0.0:
                    sel_cnt = _cmd.get(_self._COb,"sel_counter") + 1.0
                    _cmd.legacy_set(_self._COb,"sel_counter","%1.0f" % sel_cnt)
                    name = "sel%02.0f" % sel_cnt
                else:
                    name = "sele"
            if name == None:
                sel_cnt = _cmd.get(_self._COb,"sel_counter") + 1.0
                _cmd.legacy_set(_self._COb,"sel_counter","%1.0f" % sel_cnt)
                name = "sel%02.0f" % sel_cnt
                
            # preprocess selection (note: inside TRY)
            selection = selector.process(selection)
            merge = int(merge)
            if merge==1:
                selection = "("+selection+") or ?"+name # merge if exists
            elif merge==2:
                selection = "("+selection+") or ??"+name # merge if exists and active
            #
            r = _cmd.select(_self._COb,str(name),str(selection),int(quiet),int(state)-1,str(domain))
            enable = int(enable)
            if is_ok(r) and enable>0:
                _cmd.onoff(_self._COb,str(name),1,0);
            elif enable == 0:
                _cmd.onoff(_self._COb,str(name),0,0)
        finally:
            _self.unlock(r,_self)
        if _self._raising(r,_self): raise pymol.CmdException                  
        return r