def bond_tra(self,bond_tup,bond_tra_val):
assert len(bond_tup)==2
t1,t2=bond_tup
u=norm_vec(self._rl[t1],self._rl[t2])
bsl=self.calc_bsplit(t1,t2)
self._rl[t2]=tra(self._rl[t2],u,bond_tra_val)
for ai in bsl:
self._rl[ai]=tra(self._rl[ai],u,bond_tra_val)
def bond_tra(self,bond_tup,bond_tra_val):
assert len(bond_tup)==2
t1,t2=bond_tup
u=norm_vec(self._rl[t1],self._rl[t2])
bsl=self.calc_bsplit(t1,t2)
self._rl[t2]=tra(self._rl[t2],u,bond_tra_val)
for ai in bsl:
self._rl[ai]=tra(self._rl[ai],u,bond_tra_val)
def diha_rot(self,diha_tup,diha_rot_val):
assert len(diha_tup)==4
#self.set_conn()
t1,t2,t3,t4=diha_tup
u=norm_vec(self._rl[t2],self._rl[t3])
bsl=self.calc_bsplit(t2,t3)
for ai in bsl:
delr=rotu(self._rl[ai]-self._rl[t2],u,diha_rot_val)
self._rl[ai]=self._rl[t2]+delr
def diha_rot(self,diha_tup,diha_rot_val):
assert len(diha_tup)==4
#self.set_conn()
t1,t2,t3,t4=diha_tup
u=norm_vec(self._rl[t2],self._rl[t3])
bsl=self.calc_bsplit(t2,t3)
for ai in bsl:
delr=rotu(self._rl[ai]-self._rl[t2],u,diha_rot_val)
self._rl[ai]=self._rl[t2]+delr