Simplify Pair COMB3 (7ab65c05) · Commits · 郑智淋 / lammps

src/MANYBODY/pair_comb3.cpp

+24 −83

Original line number	Diff line number	Diff line
		@@ -312,84 +312,45 @@ double PairComb3::init_one(int i, int j)

		void PairComb3::read_lib()
		{
		const unsigned int MAXLIB = 1024;
		int i,j,k,l,m;
		int ii,jj,kk,ll,mm,iii;
		char s[MAXLIB];

		// open library file on proc 0

		if (comm->me == 0) {
		const char filename[] = "lib.comb3";
		FILE *fp = force->open_potential(filename);
		if (fp == NULL) error->one(FLERR,"Cannot open COMB3 lib.comb3 file");

		try {
		// read and store at the same time
		utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);

		utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
		ValueTokenizer values(s, " \t\n\r\f");

		ccutoff[0] = values.next_double();
		ccutoff[1] = values.next_double();
		ccutoff[2] = values.next_double();
		ccutoff[3] = values.next_double();
		ccutoff[4] = values.next_double();
		ccutoff[5] = values.next_double();

		utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
		values = ValueTokenizer(s, " \t\n\r\f");

		ch_a[0] = values.next_double();
		ch_a[1] = values.next_double();
		ch_a[2] = values.next_double();
		ch_a[3] = values.next_double();
		ch_a[4] = values.next_double();
		ch_a[5] = values.next_double();
		ch_a[6] = values.next_double();

		utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
		values = ValueTokenizer(s, " \t\n\r\f");
		PotentialFileReader reader(lmp, "lib.comb3", "COMB3");
		reader.next_dvector(6, ccutoff);
		reader.next_dvector(7, ch_a);

		ValueTokenizer values = reader.next_values(3);
		nsplpcn = values.next_int();
		nsplrad = values.next_int();
		nspltor = values.next_int();

		utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
		values = ValueTokenizer(s, " \t\n\r\f");

		values = reader.next_values(3);
		maxx = values.next_int();
		maxy = values.next_int();
		maxz = values.next_int();

		utils::sfgets(FLERR,s,MAXLIB,fp,filename,error);
		values = ValueTokenizer(s, " \t\n\r\f");

		values = reader.next_values(3);
		maxxc = values.next_int();
		maxyc = values.next_int();
		maxconj = values.next_int();

		for (l = 0; l < nsplpcn; l++) {
		utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
		values = ValueTokenizer(s, " \t\n\r\f");
		values = reader.next_values(3);
		values.skip(1);

		maxxcn[l] = values.next_int();
		vmaxxcn[l] = values.next_double();
		dvmaxxcn[l] = values.next_double();
		}

		utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
		values = ValueTokenizer(s, " \t\n\r\f");

		ntab = values.next_int();
		ntab = reader.next_int();

		for (i = 0; i < (ntab + 1); i++){
		utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
		values = ValueTokenizer(s, " \t\n\r\f");
		values = reader.next_values(4);
		values.skip(1);

		pang[i] = values.next_double();
		dpang[i] = values.next_double();
		ddpang[i] = values.next_double();
		@@ -399,8 +360,7 @@ void PairComb3::read_lib()
		for (i = 0; i < (maxx + 1); i++)
		for (j = 0; j < (maxy + 1); j++)
		for (k = 0; k < (maxz + 1); k++) {
		utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
		values = ValueTokenizer(s, " \t\n\r\f");
		values = reader.next_values(8);

		ll = values.next_int() - 1;
		ii = values.next_int();
		@@ -416,8 +376,7 @@ void PairComb3::read_lib()
		for (i = 0; i < maxx; i++)
		for (j = 0; j < maxy; j++)
		for (k = 0; k < maxz; k++) {
		utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
		values = ValueTokenizer(s, " \t\n\r\f");
		values = reader.next_values(4);

		ll = values.next_int()-1;
		ii = values.next_int();
		@@ -425,13 +384,8 @@ void PairComb3::read_lib()
		kk = values.next_int();

		for(iii = 0; iii < 2; iii++) {
		utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
		values = ValueTokenizer(s, " \t\n\r\f");

		for(m = 0; m < 32 ; m++) {
		mm = iii*32 + m;
		pcn_cubs[ll][ii][jj][kk][mm] = values.next_double();
		}
		mm = iii*32;
		reader.next_dvector(32, &pcn_cubs[ll][ii][jj][kk][mm]);
		}
		}

		@@ -439,8 +393,7 @@ void PairComb3::read_lib()
		for (i = 0; i < (maxxc + 1); i++)
		for (j = 0; j < (maxyc + 1); j++)
		for (k = 0; k < maxconj; k++) {
		utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
		values = ValueTokenizer(s, " \t\n\r\f");
		values = reader.next_values(8);

		ll = values.next_int() - 1;
		ii = values.next_int();
		@@ -456,8 +409,7 @@ void PairComb3::read_lib()
		for (i = 0; i < maxxc; i++)
		for (j = 0; j < maxyc; j++)
		for (k = 0; k < (maxconj - 1); k++) {
		utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
		values = ValueTokenizer(s, " \t\n\r\f");
		values = reader.next_values(4);

		ll = values.next_int() - 1;
		ii = values.next_int();
		@@ -465,13 +417,8 @@ void PairComb3::read_lib()
		kk = values.next_int() - 1;

		for (iii = 0; iii < 2; iii++) {
		utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
		values = ValueTokenizer(s, " \t\n\r\f");

		for(m = 0; m < 32 ; m++){
		mm = iii * 32 + m;
		rad_spl[ll][ii][jj][kk][mm] = values.next_double();
		}
		mm = iii * 32;
		reader.next_dvector(32, &rad_spl[ll][ii][jj][kk][mm]);
		}
		}

		@@ -479,8 +426,7 @@ void PairComb3::read_lib()
		for (i=0; i<maxxc+1; i++)
		for (j=0; j<maxyc+1; j++)
		for (k=0; k<maxconj; k++) {
		utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
		values = ValueTokenizer(s, " \t\n\r\f");
		values = reader.next_values(8);

		ll = values.next_int() - 1;
		ii = values.next_int();
		@@ -496,26 +442,21 @@ void PairComb3::read_lib()
		for (i=0; i<maxxc; i++)
		for (j=0; j<maxyc; j++)
		for (k=0; k<maxconj-1; k++) {
		utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
		values = ValueTokenizer(s, " \t\n\r\f");
		values = reader.next_values(4);

		ll = values.next_int() - 1;
		ii = values.next_int();
		jj = values.next_int();
		kk = values.next_int() - 1;
		for(iii=0; iii<2; iii++) {
		utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
		values = ValueTokenizer(s, " \t\n\r\f");

		for (m = 0; m < 32 ; m++){
		mm=iii*32+m;
		tor_spl[ll][ii][jj][kk][mm] = values.next_double();
		mm=iii*32;
		reader.next_dvector(32, &tor_spl[ll][ii][jj][kk][mm]);
		}
		}
		}
		fclose(fp);

		} catch (FileReaderException & fre) {
		error->one(FLERR, fre.what());
		} catch (TokenizerException & e) {
		fclose(fp);
		error->one(FLERR, e.what());
		}
		}

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