C=============== C C OneBond.inc C C by John Kuszewski May 1995 C=============== INTEGER MAXONECLASSES PARAMETER (MAXONECLASSES = 10) C C arrays that hold coupling info C coupassndx tells ending index of the coup_x arrays (below) C for each class. C coupforces holds k1 and coupswitches holds k2 for each class C coupclasstypes holds the type of each class C C these are small enough not to bother with the heap. C INTEGER ONEASSNDX (MAXONECLASSES) INTEGER ONESWITCHES(MAXONECLASSES) DOUBLE PRECISION ONEFORCES (MAXONECLASSES) CHARACTER*8 ONECLASSNAMES (MAXONECLASSES) C C holders for the Karplus curve coefficients C for each class C DOUBLE PRECISION ONEAS(MAXONECLASSES), & ONEBS(MAXONECLASSES), & ONECS(MAXONECLASSES), ONEDS(MAXONECLASSES), & ONEPHASE1S(MAXONECLASSES), & ONEPHASE2S(MAXONECLASSES), ONEPHASE3S(MAXONECLASSES) C C maxcoups = number of slots set aside for coupling constant C assignments C ncoups = total number of coupling constants entered C INTEGER MAXONES, NONES, NCLASSES, CURCLASS C C pointers to arrays to hold atom numbers, J-obs, and C error for each coupling assignment C INTEGER ONEIPTR, ONEJPTR, ONEKPTR, ONELPTR, ONEMPTR, & ONENPTR, ONEPPTR, ONEQPTR, ONEJOBSPTR, ONEJERRPTR, & CALCONEPTR C C input modes C INTEGER MODE, NEW, UPDATE PARAMETER (NEW = 1) PARAMETER (UPDATE = 2) C C potential types C INTEGER POTENTIAL, SQUARE, HARMONIC PARAMETER (SQUARE = 1) PARAMETER (HARMONIC = 2) C C parameters as set up in ETOR C C===>parameter MCONST truncates the reciprocals and makes sure C===>we don't devide by zero DOUBLE PRECISION MCONST PARAMETER (MCONST=0.0001D0) C===>parameter EPS determines the absolute value of SIN(PHI) at C===>which we want to switch to the alternative computation for the C===>derivative DOUBLE PRECISION EPS PARAMETER (EPS=0.1D0) C C common blocks C COMMON /CONEB/ ONECLASSNAMES COMMON /IONEB1/ ONEASSNDX, POTENTIAL, & MAXONES, NONES, ONESWITCHES, CURCLASS, NCLASSES COMMON /IONEB2/ ONEIPTR, ONEJPTR, ONEKPTR, ONELPTR, & ONEMPTR, ONENPTR, ONEPPTR, ONEQPTR, & ONEJOBSPTR, ONEJERRPTR, CALCONEPTR, MODE COMMON /RONEB/ ONEFORCES, ONEAS, ONEBS, ONECS, ONEDS, & ONEPHASE1S, ONEPHASE2S, ONEPHASE3S SAVE /CONEB/ SAVE /IONEB1/ SAVE /IONEB2/ SAVE /RONEB/