C ------------------------------------------------------------------ C Residual dipolar coupling stuff C C By Gabriele Cavallaro, Andrea Giachetti and Giacomo Parigi (2003) C ------------------------------------------------------------------ INTEGER MAXXRDCCLASSES PARAMETER (MAXXRDCCLASSES = 40) C ------------------------------------------------------------------ C Arrays that hold residual dipolar coupling info C XRDCASSNDX tells ending index of the RDC arrays for each class C XRDCFORCES holds K1 for each class C ------------------------------------------------------------------ INTEGER XRDCASSNDX(MAXXRDCCLASSES) REAL XRDCFORCES(MAXXRDCCLASSES) REAL XRDCCOEF1(MAXXRDCCLASSES),XRDCCOEF2(MAXXRDCCLASSES) CHARACTER*8 XRDCCLASSNAMES(MAXXRDCCLASSES) LOGICAL PRINTCLASS(MAXXRDCCLASSES),DIPFLG C ------------------------------------------------------------------ C MAXXRDC is the number of slots set aside for RDC assignments C RDCNUM is the total number of RDC entered C ------------------------------------------------------------------ INTEGER MAXXRDC,RDCNUM,NCLASSES,CURCLASS,XRDCMX C ------------------------------------------------------------------ C Pointers to arrays to hold atom numbers, observed RDC and errors C ------------------------------------------------------------------ INTEGER XRDCIPTR,XRDCJPTR,XRDCKPTR,XRDCLPTR,XRDCMPTR,XRDCNPTR, & XRDCILST,XRDCJLST,XRDCKLST,XRDCLLST,XRDCMLST,XRDCNLST, & XRDCOBSPTR,XRDCERRPTR,CALCXRDCPTR 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 /CXRDC/XRDCCLASSNAMES COMMON /IXRDC1/XRDCASSNDX,MAXXRDC,RDCNUM,CURCLASS,NCLASSES,XRDCMX COMMON /IXRDC2/XRDCIPTR,XRDCJPTR,XRDCKPTR, & XRDCLPTR,XRDCMPTR,XRDCNPTR, & XRDCILST,XRDCJLST,XRDCKLST, & XRDCLLST,XRDCMLST,XRDCNLST, & XRDCOBSPTR,XRDCERRPTR,CALCXRDCPTR,MODE COMMON /RXRDC/XRDCFORCES,XRDCCOEF1,XRDCCOEF2 COMMON /LXRDC/PRINTCLASS COMMON /WXRDC/DIPFLG SAVE /CXRDC/ SAVE /IXRDC1/ SAVE /IXRDC2/ SAVE /RXRDC/ SAVE /LXRDC/ SAVE /WXRDC/