C C C This code is distributed under the terms and conditions of the C CCP4 licence agreement as `Part 2' (Annex 2) software. C A copy of the CCP4 licence can be obtained by writing to the C CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. C c+++ crlncf.fh +++ c c Correlation coefficients within & between datasets etc c c ccanom(resolution, ipair) c correlation coefficient between anomalous c differences, x, y (ipair = 1, ncca) c ccanomov(ipair) overall resolution c nsanomov(ipair) number of observations c c ncca number of pairs anomalous differences to correlate c Sums for ccanom:- c sumcca_x(res,ipair) Sum(x) c _y Sum(y) c _x2 Sum(x**2) c _y2 Sum(y**2) c _xy Sum(x*y) c nsumcca(res,ipair) number of observations in sums c Sums for rms values c sumdanm(res,idts) Sum(Danom) c sumdanm2(res,idts) Sum(Danom)**2 c nsumdanm(res,idts) number c rms_anom(maxres) rms DelAnom c rms_anom_ov overall c c ccisod(resolution, ipair) c correlation coefficient between isomorphous c (dispersive) differences, x, y (ipair = 1, nccd) c ccisodov(ipair) overall resolution c nsisodov(ipair) number of observations c c nccd number of isomorphous pairs c Sums for ccisod:- c sumccd_x(res,ipair) Sum(x) c _y Sum(y) c _x2 Sum(x**2) c _y2 Sum(y**2) c _xy Sum(x*y) c nsumccd(res,ipair) number of observations in sums c c Sums for rms values c sumdiso(res,idts) Sum(Diso) c sumdiso2(res,idts) Sum(Diso)**2 c nsumdiso(res,idts) number c rms_isod(maxres) rms DelIso c rms_isod_ov overall c c c ccwanom(resolution,icen) c correlation coefficient between anomalous c differences within dataset c (split into 2 random groups) c icen = 1 acentric, 2 centric c ccwanomov(icen) overall resolution c nswanomov(icen) number of observations c c Sums for ccwanom:- c sumccwa_x(res,icen) Sum(x) c _y Sum(y) c _x2 Sum(x**2) c _y2 Sum(y**2) c _xy Sum(x*y) c nsumccwa(res,icen) number of observations in sums c c Sums for RMS correlation within dataset c "Correlation" = cossin45 * (DelI1 + DelI2) c "Error" = cossin45 * (DelI2 - DelI1) c sumucwa_c2(res,icen) Sum(Correlation**2) c _e2 Sum(Error**2) c nsumucwa(res,icen) number c cossin45 cos(45) = sin(45) = sqrt(2)/2 c RMSdelI(res) RMS DelI in resolution bins c iwrucf stream number for anomalous correlation scatter plot c jdts_ucw dataset number c ucfscl scale for scatter plot (multiples of RMS) c ucfmax maximum value for plotting c lsmplucf .true. if sampling points for plotting c sampleucf(0:maxsmpucf) sample c xsmmaxucf maximum value for sampling c dxsmplucf bin size for sampling c rcrwanom(res,icen) ratio of RMS("Correlation")/RMS("Error") c c ccwimn(resolution) c correlation coefficient between Imean c within dataset c (split into 2 random groups), idts = 1,ndatasets c ccwimnov overall resolution c nswimnov number of observations c c Sums for ccwimn:- c sumccwi_x(res) Sum(x) c _y Sum(y) c _x2 Sum(x**2) c _y2 Sum(y**2) c _xy Sum(x*y) c nsumccwi(res) number of observations in sums c c c Maximum number of correlations between anomalous differences and c between dispersive (isomorphous) differences c Isomorphous|dispersive differences are referred to a "base" dataset integer maxcca, maxccd parameter (maxcca = maxsets*(maxsets-1)/2) parameter (maxccd = maxsets*(maxsets-1)/2) integer maxsmpucf parameter (maxsmpucf = 20) c common /crlncf/ $ sumcca_x(maxres, maxcca), sumcca_y(maxres, maxcca), $ sumcca_x2(maxres, maxcca), sumcca_y2(maxres, maxcca), $ sumcca_xy(maxres, maxcca), $ sumccd_x(maxres, maxccd), sumccd_y(maxres, maxccd), $ sumccd_x2(maxres, maxccd), sumccd_y2(maxres, maxccd), $ sumccd_xy(maxres, maxccd), $ sumccwa_x(maxres,2), sumccwa_y(maxres,2), $ sumccwa_x2(maxres,2), sumccwa_y2(maxres,2), $ sumccwa_xy(maxres,2), $ sumccwi_x(maxres), sumccwi_y(maxres), $ sumccwi_x2(maxres), sumccwi_y2(maxres), $ sumccwi_xy(maxres), $ sumdanm(maxres,maxsets), sumdanm2(maxres,maxsets), $ sumdiso(maxres,maxsets), sumdiso2(maxres,maxsets), $ sumucwa_c2(maxres, 2), sumucwa_e2(maxres, 2), $ ccanom(maxres, maxcca), ccisod(maxres, maxccd), $ ccanomov(maxcca), ccisodov(maxccd), $ ccwanom(maxres,2), ccwimn(maxres), $ ccwanomov(2), ccwimnov, $ rms_anom(maxres, maxsets), rms_anom_ov(maxsets), $ rms_isod(maxres, maxsets), rms_isod_ov(maxsets), $ anom_ratio(maxsets), disp_ratio(maxsets), $ cossin45, RMSdelI(maxres), ucfscl, ucfmax, $ sampleucf(0:maxsmpucf), xsmmaxucf, dxsmplucf, $ rcrwanom(maxres,2), rcrov(2), $ nsumcca(maxres, maxcca), nsumccd(maxres, maxcca), $ nsumccwa(maxres,2), nsumccwi(maxres), $ ncca, nccd, nsanomov(maxcca), nsisodov(maxccd), $ nswanomov(2), nswimnov, $ nsumdanm(maxres,maxsets), nsumdiso(maxres,maxsets), $ nsumanom_ov(maxsets), nsumdiso_ov(maxsets), $ nsumucwa(maxres,2), nrcrov(2), $ jdts_ucw, iwrucf, lsmplucf c double precision $ sumcca_x, sumcca_y, $ sumcca_x2, sumcca_y2, $ sumcca_xy, $ sumccd_x, sumccd_y, $ sumccd_x2, sumccd_y2, $ sumccd_xy, $ sumccwa_x, sumccwa_y, $ sumccwa_x2, sumccwa_y2, $ sumccwa_xy, $ sumccwi_x, sumccwi_y, $ sumccwi_x2, sumccwi_y2, $ sumccwi_xy, $ sumdanm, sumdanm2, sumdiso, sumdiso2, $ sumucwa_c2, sumucwa_e2 real ccanom, ccisod, ccanomov, ccisodov, $ ccwanom, ccwimn, ccwanomov, ccwimnov, $ rms_anom, rms_anom_ov, $ rms_isod, rms_isod_ov, $ anom_ratio, disp_ratio, cossin45, RMSdelI, ucfscl, ucfmax, $ sampleucf, xsmmaxucf, dxsmplucf, rcrwanom, rcrov integer nsumcca, nsumccd, ncca, nccd, nsanomov, nsisodov, $ nsumdanm, nsumdiso, nsumanom_ov, nsumdiso_ov, $ nswanomov, nswimnov, nsumccwa, nsumccwi, nsumucwa, $ jdts_ucw, iwrucf, nrcrov logical lsmplucf c save /crlncf/ c--- crlncf.fh ---