### calculate bounding box AT_SETUP([Analysis - Calculate bounding box]) AT_KEYWORDS([analysis reaction calculate-bounding-box]) # default domain AT_CHECK([../../molecuilder --calculate-bounding-box], 0, [stdout], [stderr]) AT_CHECK([egrep "RESULT" stdout], 0, [ignore], [ignore]) AT_CHECK([egrep "bounding box is .*0; 20; 0; 20; 0; 20" stdout], 0, [ignore], [ignore]) # specific box AT_CHECK([../../molecuilder -B "10,0,12,0,0,14" --calculate-bounding-box], 0, [stdout], [stderr]) AT_CHECK([egrep "RESULT" stdout], 0, [ignore], [ignore]) AT_CHECK([egrep "bounding box is .*0; 10; 0; 12; 0; 14" stdout], 0, [ignore], [ignore]) # special domain AT_CHECK([../../molecuilder -B "10,2,10,4,6,10" --calculate-bounding-box], 0, [stdout], [stderr]) AT_CHECK([egrep "RESULT" stdout], 0, [ignore], [ignore]) AT_CHECK([egrep "bounding box is .*0; 7.660.*; 0; 5.421.*; 0; 4.755.*;" stdout], 0, [ignore], [ignore]) AT_CLEANUP