X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-NEWSC-NEWCORR%2FCOMMON.EMP;fp=source%2Fwham%2Fsrc-NEWSC-NEWCORR%2FCOMMON.EMP;h=5a39536ae0a2598514166e0f0f86b754f1cb1444;hb=d101c97dea752458d76055fdbae49c26fff03c1f;hp=0000000000000000000000000000000000000000;hpb=325eda160c9ad2982501e091ca40606a29043712;p=unres.git diff --git a/source/wham/src-NEWSC-NEWCORR/COMMON.EMP b/source/wham/src-NEWSC-NEWCORR/COMMON.EMP new file mode 100644 index 0000000..5a39536 --- /dev/null +++ b/source/wham/src-NEWSC-NEWCORR/COMMON.EMP @@ -0,0 +1,126 @@ +c! Variable Declarations +c! Charge of i-th residue, charge of j-th residue,... + INTEGER Qi, Qj, Qij, ii, jj, itypi, itypj + +c! STUFF FROM EMOMO + +c! why do *I* have to declare those guys, when it is used throughout the whole code... + REAL*8 evdw, evdw_p, evdw_m + double precision xi, yi, zi, ctail(3,2), chead(3,2) +c! FOLLOWING ARE ***NOT*** in common block!!! +c! They are here just for their declarations + REAL*8 ecl,elj,equad,epol + INTEGER istate +c! intermediates + REAL*8 c1, c2, fac, pom +c! switch in the selector choosing which electrostatic energy/gradient function to call + INTEGER isel +c! sigma factors + REAL*8 sig, sig0ij, sig1, sig2 +c! intermediates related to distance + REAL*8 rij_shift, rrij, R1, R2, RR1, RR2 +c! intermediates related to angles + REAL*8 sinth1sq, sinth2sq +c! intermediates of Fgb + REAL*8 fgb, ee, ee1, ee2, eps0, pis + +c! squares of om1, om2 and om12 (those hold cosines of angles +c! theta) + REAL*8 sqom1, sqom2, sqom12 + +c! Geometry and general stuff +c! a12sq = ai*aj from fgb which is present in Egbpol/Fgbpol, +c! Epol/Gpol and others, ee is an intermediate. +c! three dimensions for X, Y and Z Cartesians + REAL*8 a12sq + +c! square distance and cartesian distances of polar/charged heads of sidechains + REAL*8 Rhead, Rhead_distance(3), Rhead_sq +c! square distance and cartesian distances of tail(hydrophobic centre of interaction) +c! of a given pair of sidechains + REAL*8 Rtail, Rtail_distance(3) +c! intermediates used in dXhead/dXtail + REAL*8 erhead(3), ertail(3), facd1, facd2, erdxi, erdxj + +c! unit vectors used to calculate R's + REAL*8 d1sq, d2sq, d1d2 + REAL*8 d1, d2 + +c! intermediates (hold different meanining in different places) + REAL*8 bat, hawk, eagle, condor, sparrow, rosella + REAL*8 tuna(3) + +c! holds 1/eps_in - 1/eps_out which appears in EGBpol Makowski et al JPCB 2011 +c! p. 6122 + REAL*8 eps_inout_fac, eps_in + +c! DERIVATIVES +c! intermediates + Real*8 dFdR, dFdL, dFdOM1, dFdOM2, dFdOM12 +c! Kronecker Delta used for dXhead/dXtail derivatives + Real*8 kro_delta +c! Gcl + REAL*8 Gelconst + REAL*8 dGCLdR, dGCLdOM1, dGCLdOM2, dGCLdOM12 + +c! Ggbpol +c! energy + REAL*8 Egb, dGGBdFGB, dGGBdR + REAL*8 dFGBdR, alphapol1, alphapol2 + +c! Gpol + REAL*8 fgb1, fgb2 + REAL*8 dPOLdOM1, dPOLdOM2, dPOLdR1, dPOLdR2 + REAL*8 dFGBdOM1, dFGBdOM2, dFGBdR1, dFGBdR2 + REAL*8 dPOLdFGB1, dPOLdFGB2, MomoFac1, MomoFac2 + REAL*8 erhead_tail(3,2) + +c! Gisocav + REAL*8 Fisocav, dGCVdR +c! alpha parameters for Fisocav/Gisocav + REAL*8 al1, al2, al3, al4, csig + +c! Gcav +c! energy + REAL*8 Fcav +c! alphas from the equation + REAL*8 b1, b2, b3, b4 +c! intermediates + Real*8 chif, lambf, chilambf + REAL*8 top, bot, dtop, dbot, botsq + REAL*8 chis1, chis2, chis12 +c! final value + REAL*8 dCAVdOM1, dCAVdOM2, dCAVdOM12 + +c! Gquad stuff +c! intermediates + REAL*8 wqd, w1, w2, beta1 +c! final value + REAl*8 dQUADdR, dQUADdOM1, dQUADdOM2, dQUADdOM12 + +c! Glj +c! parameter, radial derivative + REAL*8 eps_head, dGLJdR + +c! Sum of states + REAL*8 BetaT, eheadtail, weightbol, sumweight +c! this thing holds intermediates and final value +c! (dimensions, gvdw(c/x)(i/j),intermediate(1) or final(2)) + REAL*8 gheadtail(3,4,2) + +c! Now Commonize what we need to + COMMON /emp/ Qi, Qj, Qij, ii, jj, itypi, itypj, xi, yi, zi + & , sqom1, sqom2, sqom12, chead, ctail + & , al1, al2, al3, al4 + & , b1, b2, b3, b4 + & , Rhead, Rhead_distance, Rtail, Rtail_distance + & , R1, R2, RR1, RR2 + & , d1sq, d2sq, d1, d2, d1d2 + & , eps_inout_fac, eps_in, wqd, eps_head, a12sq + & , chis1, chis2, chis12, sig1, sig2, sig0ij + & , BetaT + & , dFdR, dFdL, dFdOM1, dFdOM2, dFdOM12 + & , dCAVdOM1, dCAVdOM2, dCAVdOM12 + & , dGCLdOM1, dGCLdOM2, dGCLdOM12 + & , dPOLdOM1, dPOLdOM2 + & , dQUADdR, dQUADdOM1, dQUADdOM2, dQUADdOM12 \ No newline at end of file