#!/bin/sh # #c So far program messages are: #c Input/Output MERLOT ALPHA BETA GAMMA #c Input/Output MERLOT THETA1 THETA2 THETA3 #c Input/Output MERLOT PHI PSI KAPPA #c Input/Output MERLOT MATRIX #c Input/Output CCP4 ALPHA BETA GAMMA #c Input/Output CCP4 PHI PSI KAPPA #c Input/Output CCP4 MATRIX #c Input/Output XPLOR THETA1 THETA2 THETA3 #c Input/Output XPLOR PHI PSI KAPPA #c Input/Output XPLOR MATRIX # Keywords symm cell orth are not used fully. # Loads of output - not all useful! # At present make sure your orthogonalising conventions are # the same for ALMN or MERLOT as the XPLOR one. XPLOR IS RIGID!!! # always NCODE = 1. XPLOR spherical polars are defined differently # to those in ALMN/MERLOT. # rotmat << 'END-m' CRYSTAL number 1 cell 66.03 46.46 45.09 90 128.79 90 crystal number 1 orth 3 symm 3 CRYSTAL number 2 symm 1 cell 70 70 70 90 90 90 orth 1 ERROR 10.0 input ccp4 alpha beta gamma 175 119.4 178.6 input ccp4 alpha beta gamma 0 67 0 input ccp4 alpha beta gamma 12 113 189 input ccp4 alpha beta gamma 175 68 355 target ccp4 alpha beta gamma 0 180 5 target ccp4 alpha beta gamma 0 180 185 output merlot alpha beta gamma end END-m #