forked from lijiext/lammps
Simplify Pair COMB3
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parent
8689b31bca
commit
7ab65c05da
src/MANYBODY
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@ -312,84 +312,45 @@ double PairComb3::init_one(int i, int j)
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void PairComb3::read_lib()
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{
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const unsigned int MAXLIB = 1024;
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int i,j,k,l,m;
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int ii,jj,kk,ll,mm,iii;
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char s[MAXLIB];
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// open library file on proc 0
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if (comm->me == 0) {
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const char filename[] = "lib.comb3";
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FILE *fp = force->open_potential(filename);
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if (fp == NULL) error->one(FLERR,"Cannot open COMB3 lib.comb3 file");
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try {
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// read and store at the same time
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utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
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utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
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ValueTokenizer values(s, " \t\n\r\f");
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ccutoff[0] = values.next_double();
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ccutoff[1] = values.next_double();
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ccutoff[2] = values.next_double();
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ccutoff[3] = values.next_double();
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ccutoff[4] = values.next_double();
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ccutoff[5] = values.next_double();
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utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
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values = ValueTokenizer(s, " \t\n\r\f");
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ch_a[0] = values.next_double();
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ch_a[1] = values.next_double();
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ch_a[2] = values.next_double();
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ch_a[3] = values.next_double();
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ch_a[4] = values.next_double();
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ch_a[5] = values.next_double();
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ch_a[6] = values.next_double();
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utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
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values = ValueTokenizer(s, " \t\n\r\f");
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PotentialFileReader reader(lmp, "lib.comb3", "COMB3");
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reader.next_dvector(6, ccutoff);
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reader.next_dvector(7, ch_a);
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ValueTokenizer values = reader.next_values(3);
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nsplpcn = values.next_int();
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nsplrad = values.next_int();
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nspltor = values.next_int();
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utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
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values = ValueTokenizer(s, " \t\n\r\f");
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values = reader.next_values(3);
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maxx = values.next_int();
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maxy = values.next_int();
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maxz = values.next_int();
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utils::sfgets(FLERR,s,MAXLIB,fp,filename,error);
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values = ValueTokenizer(s, " \t\n\r\f");
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values = reader.next_values(3);
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maxxc = values.next_int();
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maxyc = values.next_int();
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maxconj = values.next_int();
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for (l = 0; l < nsplpcn; l++) {
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utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
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values = ValueTokenizer(s, " \t\n\r\f");
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values = reader.next_values(3);
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values.skip(1);
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maxxcn[l] = values.next_int();
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vmaxxcn[l] = values.next_double();
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dvmaxxcn[l] = values.next_double();
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}
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utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
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values = ValueTokenizer(s, " \t\n\r\f");
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ntab = values.next_int();
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ntab = reader.next_int();
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for (i = 0; i < (ntab + 1); i++){
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utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
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values = ValueTokenizer(s, " \t\n\r\f");
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values = reader.next_values(4);
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values.skip(1);
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pang[i] = values.next_double();
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dpang[i] = values.next_double();
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ddpang[i] = values.next_double();
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@ -399,8 +360,7 @@ void PairComb3::read_lib()
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for (i = 0; i < (maxx + 1); i++)
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for (j = 0; j < (maxy + 1); j++)
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for (k = 0; k < (maxz + 1); k++) {
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utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
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values = ValueTokenizer(s, " \t\n\r\f");
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values = reader.next_values(8);
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ll = values.next_int() - 1;
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ii = values.next_int();
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@ -416,8 +376,7 @@ void PairComb3::read_lib()
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for (i = 0; i < maxx; i++)
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for (j = 0; j < maxy; j++)
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for (k = 0; k < maxz; k++) {
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utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
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values = ValueTokenizer(s, " \t\n\r\f");
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values = reader.next_values(4);
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ll = values.next_int()-1;
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ii = values.next_int();
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@ -425,13 +384,8 @@ void PairComb3::read_lib()
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kk = values.next_int();
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for(iii = 0; iii < 2; iii++) {
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utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
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values = ValueTokenizer(s, " \t\n\r\f");
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for(m = 0; m < 32 ; m++) {
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mm = iii*32 + m;
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pcn_cubs[ll][ii][jj][kk][mm] = values.next_double();
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}
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mm = iii*32;
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reader.next_dvector(32, &pcn_cubs[ll][ii][jj][kk][mm]);
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}
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}
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@ -439,8 +393,7 @@ void PairComb3::read_lib()
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for (i = 0; i < (maxxc + 1); i++)
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for (j = 0; j < (maxyc + 1); j++)
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for (k = 0; k < maxconj; k++) {
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utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
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values = ValueTokenizer(s, " \t\n\r\f");
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values = reader.next_values(8);
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ll = values.next_int() - 1;
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ii = values.next_int();
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@ -456,8 +409,7 @@ void PairComb3::read_lib()
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for (i = 0; i < maxxc; i++)
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for (j = 0; j < maxyc; j++)
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for (k = 0; k < (maxconj - 1); k++) {
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utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
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values = ValueTokenizer(s, " \t\n\r\f");
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values = reader.next_values(4);
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ll = values.next_int() - 1;
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ii = values.next_int();
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@ -465,13 +417,8 @@ void PairComb3::read_lib()
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kk = values.next_int() - 1;
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for (iii = 0; iii < 2; iii++) {
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utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
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values = ValueTokenizer(s, " \t\n\r\f");
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for(m = 0; m < 32 ; m++){
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mm = iii * 32 + m;
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rad_spl[ll][ii][jj][kk][mm] = values.next_double();
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}
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mm = iii * 32;
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reader.next_dvector(32, &rad_spl[ll][ii][jj][kk][mm]);
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}
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}
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@ -479,8 +426,7 @@ void PairComb3::read_lib()
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for (i=0; i<maxxc+1; i++)
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for (j=0; j<maxyc+1; j++)
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for (k=0; k<maxconj; k++) {
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utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
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values = ValueTokenizer(s, " \t\n\r\f");
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values = reader.next_values(8);
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ll = values.next_int() - 1;
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ii = values.next_int();
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@ -496,26 +442,21 @@ void PairComb3::read_lib()
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for (i=0; i<maxxc; i++)
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for (j=0; j<maxyc; j++)
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for (k=0; k<maxconj-1; k++) {
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utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
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values = ValueTokenizer(s, " \t\n\r\f");
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values = reader.next_values(4);
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ll = values.next_int() - 1;
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ii = values.next_int();
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jj = values.next_int();
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kk = values.next_int() - 1;
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for(iii=0; iii<2; iii++) {
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utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
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values = ValueTokenizer(s, " \t\n\r\f");
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for (m = 0; m < 32 ; m++){
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mm=iii*32+m;
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tor_spl[ll][ii][jj][kk][mm] = values.next_double();
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}
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mm=iii*32;
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reader.next_dvector(32, &tor_spl[ll][ii][jj][kk][mm]);
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}
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}
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fclose(fp);
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} catch (FileReaderException & fre) {
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error->one(FLERR, fre.what());
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} catch (TokenizerException & e) {
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fclose(fp);
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error->one(FLERR, e.what());
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}
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}
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