diff --git a/README.md b/README.md index dfaf972672954b257bf77c41d19005669ae69a89..b83f08be555170ebb7a073321537e81668681eaa 100644 --- a/README.md +++ b/README.md @@ -30,13 +30,26 @@ try { 'UACGUAAGUA', // Sequence 2639 // Author number of the first residue ); - // NtC to apply on structural conformation - $ntcs = [ - new \WebMMB\NtC('A', $rna->authToSeq(2639), $rna->authToSeq(2642), 'AA00', 1.5), - new \WebMMB\NtC('A', $rna->authToSeq(2642), $rna->authToSeq(2643), 'OP03', 1.5), - new \WebMMB\NtC('A', $rna->authToSeq(2643), $rna->authToSeq(2644), 'AA08', 1.5), - new \WebMMB\NtC('A', $rna->authToSeq(2644), $rna->authToSeq(2648), 'AA00', 1.5) + // Specify double helix pairing + $dh = new \WebMMB\DoubleHelix( + 'A', + $rna->authToSeq(2639), + $rna->authToSeq(2641), + 'A', + $rna->authToSeq(2648), + $rna->authToSeq(2646) + ); + // NtCs to apply on structural conformation + $conformations = [ + new \WebMMB\NtCConformation('A', $rna->authToSeq(2639), $rna->authToSeq(2642), 'AA00', 1.5), + new \WebMMB\NtCConformation('A', $rna->authToSeq(2642), $rna->authToSeq(2643), 'OP03', 1.5), + new \WebMMB\NtCConformation('A', $rna->authToSeq(2643), $rna->authToSeq(2644), 'AA08', 1.5), + new \WebMMB\NtCConformation('A', $rna->authToSeq(2644), $rna->authToSeq(2648), 'AA00', 1.5) ]; + $ntcs = new \WebMMB\NtCs( + $conformations, // List of NtC conformations to apply + 3000 // NtC force scale factor - 3000 is the recommended default value + ); // Create StandardCommands object $commands = new \WebMMB\StandardCommands( 1, // First stage @@ -46,6 +59,7 @@ try { ); // Set up additional parameters $commands->compounds = [ $rna ]; // StandardCommands expects an array of compounds + $commands->double_helices = [ $dh ]; $commands->ntcs = $ntcs; // Start the job