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At the end of "The Reichenbach Fall", Sherlock and Moriarty have a confrontation on the roof of the hospital. (I am not sure why Sherlock chose the roof in the first place, but that is neither here nor there.) It becomes clear to Sherlock that

  1. The code Moriarty hinted at when he visited Baker Street was not, in fact, the 'key' to any computer system in the world.
  2. Moriarty had snipers aiming at Watson, Mrs. Hudson, and Inspector Lestrade at that very moment, and they would shoot if Sherlock didn't jump off the building.
  3. There is a code or number somewhere that would call off those snipers without Sherlock jumping.

Once Moriarty realizes that Sherlock is capable of guessing the way to stop the snipers, he shoots himself in order to stop Sherlock winning.

Could Sherlock still have guessed the code and saved the day? Was the code related to the one Moriarty tapped on the chair at Baker Street, or was that really just a red herring?

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The code was not the mysterious key to any computer system in the world.

Moriarty reveals that he used 'traditional' methods of arranging the 3 break-ins, and it was merely the shock value of timing them to occur at the same time, and the fact that he was willing to be caught in the process makes people think that he has something bigger up his sleeve.

He wants to make the authorities and Sherlock to believe that this was a planned advertisement of Moriarty's computer key to distract them from his real plan of destroying Sherlock's reputation. Moriarty has become obsessed with Sherlock and wants more than anything else to demonstrate to Sherlock his superior abilities by setting a puzzle that he cannot solve.

The code is the first part of the bait that keeps Sherlock in the game, this is slowly replaced by wanting to save his reputation, followed by wanting to save the lives of his friends without losing his own.

Could Sherlock have guessed the way to call off the hitmen? We have seen him break riddles set by Moriarty before, but he has always had more to go on. Here he needs to be 100% sure he can call them off, before he leaves the roof - clearly he decides that he needs some more time to work out what do do next and that faking his death is the easiest way out. Also in the past, Moriarty has set riddles half-hoping that Sherlock would break them. This time Moriarty intends to set Sherlock an impossible scenario in order to dominate him once and for all. Of course it would also break the original Arthur Conan-Doyle story if Holmes and Moriarty do not 'die'.

The key thing in my mind is not 'how did he fake his death' as he was clearly planning something by talking to Molly before these events - it is more, how did he anticipate Moriarty's death, or how did he intend faking his death with Moriarty there watching.

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I got the impression that he was surprised by what transpired on the roof. You think he saw it coming? (It would be very Sherlockian to have the whole thing planned out, of course, but this Sherlock is a little... untraditional.) –  Abby T. Miller Jan 20 '12 at 17:52
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I think he foresaw his own death here - and that he speaks to Molly before going to meet Moriarty. Molly is a pathologist and could either certify his (fake) death or could provide him with a body to use. –  iandotkelly Jan 20 '12 at 18:17
    
Ah! I forgot about his "I need you..." to Molly. Right. And, it did seem like he hit the dumpster on the way down. That's my new theory. To be confirmed in 2013 >_< –  Abby T. Miller Jan 20 '12 at 18:33

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