def find_pairs(selection1,
selection2,
state1=1,
state2=1,
cutoff=3.5,
mode=0,
angle=45,
_self=cmd):
'''
DESCRIPTION
"find_pairs" is currently undocumented.
'''
# preprocess selection
selection1 = selector.process(selection1)
selection2 = selector.process(selection2)
#
r = DEFAULT_ERROR
try:
_self.lock(_self)
r = _cmd.find_pairs(_self._COb, "(" + str(selection1) + ")",
"(" + str(selection2) + ")",
int(state1) - 1,
int(state2) - 1, int(mode), float(cutoff),
float(angle))
# 0 = default mode
finally:
_self.unlock(r, _self)
if _raising(r, _self): raise pymol.CmdException
return r
def find_pairs(selection1,
selection2,
state1=1,
state2=1,
cutoff=3.5,
mode=0,
angle=45,
_self=cmd):
'''
DESCRIPTION
API only function. Returns a list of atom pairs. Atoms are represented as
(model,index) tuples.
Can be restricted to hydrogen-bonding-like contacts. WARNING: Only checks
atom orientation, not atom type (so would hydrogen bond between carbons for
example), so make sure to provide appropriate atom selections.
ARGUMENTS
selection1, selection2 = string: atom selections
state1, state2 = integer: state-index (only positive values allowed) {default: 1}
cutoff = float: distance cutoff {default: 3.5}
mode = integer: if mode=1, do coarse hydrogen bonding assessment {default: 0}
angle = float: hydrogen bond angle cutoff, only if mode=1 {default: 45.0}
NOTE
Although this does a similar job like "distance", it uses a completely
different routine and the "mode" argument has different meanings!
'''
# preprocess selection
selection1 = selector.process(selection1)
selection2 = selector.process(selection2)
#
r = DEFAULT_ERROR
try:
_self.lock(_self)
r = _cmd.find_pairs(_self._COb, "(" + str(selection1) + ")",
"(" + str(selection2) + ")",
int(state1) - 1,
int(state2) - 1, int(mode), float(cutoff),
float(angle))
# 0 = default mode
finally:
_self.unlock(r, _self)
if _raising(r, _self): raise pymol.CmdException
return r
def find_pairs(selection1,selection2,state1=1,state2=1,cutoff=3.5,mode=0,angle=45,_self=cmd):
'''
DESCRIPTION
API only function. Returns a list of atom pairs. Atoms are represented as
(model,index) tuples.
Can be restricted to hydrogen-bonding-like contacts. WARNING: Only checks
atom orientation, not atom type (so would hydrogen bond between carbons for
example), so make sure to provide appropriate atom selections.
ARGUMENTS
selection1, selection2 = string: atom selections
state1, state2 = integer: state-index (only positive values allowed) {default: 1}
cutoff = float: distance cutoff {default: 3.5}
mode = integer: if mode=1, do coarse hydrogen bonding assessment {default: 0}
angle = float: hydrogen bond angle cutoff, only if mode=1 {default: 45.0}
NOTE
Although this does a similar job like "distance", it uses a completely
different routine and the "mode" argument has different meanings!
'''
# preprocess selection
selection1 = selector.process(selection1)
selection2 = selector.process(selection2)
#
r = DEFAULT_ERROR
try:
_self.lock(_self)
r = _cmd.find_pairs(_self._COb,"("+str(selection1)+")",
"("+str(selection2)+")",
int(state1)-1,int(state2)-1,
int(mode),float(cutoff),float(angle))
# 0 = default mode
finally:
_self.unlock(r,_self)
if _raising(r,_self): raise pymol.CmdException
return r
def find_pairs(selection1,selection2,state1=1,state2=1,cutoff=3.5,mode=0,angle=45,_self=cmd):
'''
DESCRIPTION
"find_pairs" is currently undocumented.
'''
# preprocess selection
selection1 = selector.process(selection1)
selection2 = selector.process(selection2)
#
r = DEFAULT_ERROR
try:
_self.lock(_self)
r = _cmd.find_pairs(_self._COb,"("+str(selection1)+")",
"("+str(selection2)+")",
int(state1)-1,int(state2)-1,
int(mode),float(cutoff),float(angle))
# 0 = default mode
finally:
_self.unlock(r,_self)
if _raising(r,_self): raise pymol.CmdException
return r
