C ------------------------------------------------------------------ C RDC-angles stuff C C By Gabriele Cavallaro, Andrea Giachetti and Giacomo Parigi (2003) C ------------------------------------------------------------------ INTEGER MAXXANGLESCLASSES PARAMETER (MAXXANGLESCLASSES = 40) C ------------------------------------------------------------------ C Arrays that hold RDC-angles info C XANGLESASSNDX tells ending index of the RDC-angles arrays for each C class C XANGLESFORCES holds K1 for each class C ------------------------------------------------------------------ INTEGER XANGLESASSNDX(MAXXANGLESCLASSES) REAL XANGLESFORCES(MAXXANGLESCLASSES) CHARACTER*8 XANGLESCLASSNAMES(MAXXANGLESCLASSES) LOGICAL PRINTCLASS(MAXXANGLESCLASSES) C ------------------------------------------------------------------ C MAXXANGLES is the number of slots set aside for RDC-angles C assignments C ANGLESNUM is the total number of RDC-angles entered C ------------------------------------------------------------------ INTEGER MAXXANGLES,ANGLESNUM,NCLASSES,CURCLASS,XANGLESMX C ------------------------------------------------------------------ C Pointers to arrays to hold atom numbers, observed THETA and PHI, C and errors C ------------------------------------------------------------------ INTEGER XANGLESJPTR,XANGLESKPTR,XANGLESJLST,XANGLESKLST, & XANGLESOBS1PTR,XANGLESOBS2PTR,XANGLESERRPTR,CALCXANGLESPTR C ------------------------------------------------------------------ C Input modes C ------------------------------------------------------------------ INTEGER MODE,NEW,UPDATE PARAMETER (NEW=1) PARAMETER (UPDATE=2) C ------------------------------------------------------------------ C Parameters as set up in ETOR - Not used indeed C ------------------------------------------------------------------ DOUBLE PRECISION MCONST PARAMETER(MCONST=0.0001D0) DOUBLE PRECISION EPS PARAMETER(EPS=0.1D0) C ------------------------------------------------------------------ C Common blocks C ------------------------------------------------------------------ COMMON /CXANGLES/XANGLESCLASSNAMES COMMON /IXANGLES1/XANGLESASSNDX,MAXXANGLES,ANGLESNUM, & CURCLASS,NCLASSES,XANGLESMX COMMON /IXANGLES2/XANGLESJPTR,XANGLESKPTR,XANGLESJLST,XANGLESKLST, & XANGLESOBS1PTR,XANGLESOBS2PTR, & XANGLESERRPTR,CALCXANGLESPTR,MODE COMMON /RXANGLES/XANGLESFORCES COMMON /LXANGLES/PRINTCLASS SAVE /CXANGLES/ SAVE /IXANGLES1/ SAVE /IXANGLES2/ SAVE /RXANGLES/ SAVE /LXANGLES/