Merge pull request #1219 from akohlmey/fix-class2-write-coeff (4004b8f1) · Commits · 郑智淋 / lammps

src/write_coeff.cpp

+66 −2

Original line number	Diff line number	Diff line
		@@ -27,6 +27,8 @@

		using namespace LAMMPS_NS;

		enum {REGULAR_MODE, CLASS2_MODE};

		/* ----------------------------------------------------------------------
		called as write_coeff command in input script
		------------------------------------------------------------------------- */
		@@ -50,6 +52,7 @@ void WriteCoeff::command(int narg, char **arg)
		if (comm->me == 0) {
		char str[256], coeff[256];
		FILE *one = fopen(file,"wb+");

		if (one == NULL) {
		snprintf(str,256,"Cannot open coeff file %s",file);
		error->one(FLERR,str);
		@@ -91,17 +94,78 @@ void WriteCoeff::command(int narg, char **arg)
		}
		fprintf(two,"# LAMMPS coeff file via write_coeff, version %s\n",
		universe->version);

		while(1) {
		int coeff_mode = REGULAR_MODE;
		if (fgets(str,256,one) == NULL) break;

		// some coeffs need special treatment
		if (strstr(str,"class2") != NULL) {
		if (strstr(str,"angle_style") != NULL)
		coeff_mode = CLASS2_MODE;
		else if (strstr(str,"dihedral_style") != NULL)
		coeff_mode = CLASS2_MODE;
		else if (strstr(str,"improper_style") != NULL)
		coeff_mode = CLASS2_MODE;
		}

		const char section = (const char )"";
		fputs(str,two); // style
		fgets(str,256,one); // coeff
		n = strlen(str);
		strcpy(coeff,str);
		coeff[n-1] = '\0';
		fgets(str,256,one);

		while (strcmp(str,"end\n") != 0) {

		if (coeff_mode == REGULAR_MODE) {

		fprintf(two,"%s %s",coeff,str);
		fgets(str,256,one);

		} else if (coeff_mode == CLASS2_MODE) {

		// class2 angles, dihedrals, and impropers can have
		// multiple sections and thus need special treatment

		if (strcmp(str,"\n") == 0) {

		// all but the the last section end with an empty line.
		// skip it and read and parse the next section title

		fgets(str,256,one);

		if (strcmp(str,"BondBond Coeffs\n") == 0)
		section = (const char *)"bb";
		else if (strcmp(str,"BondAngle Coeffs\n") ==0)
		section = (const char *)"ba";
		else if (strcmp(str,"MiddleBondTorsion Coeffs\n") == 0)
		section = (const char *)"mbt";
		else if (strcmp(str,"EndBondTorsion Coeffs\n") == 0)
		section = (const char *)"ebt";
		else if (strcmp(str,"AngleTorsion Coeffs\n") == 0)
		section = (const char *)"at";
		else if (strcmp(str,"AngleAngleTorsion Coeffs\n") == 0)
		section = (const char *)"aat";
		else if (strcmp(str,"BondBond13 Coeffs\n") == 0)
		section = (const char *)"bb13";
		else if (strcmp(str,"AngleAngle Coeffs\n") == 0)
		section = (const char *)"aa";

		fgets(str,256,one); // gobble up one more empty line
		fgets(str,256,one);
		}

		// parse type number and skip over it
		int type = atoi(str);
		char *p = str;
		while ((p != '\0') && (p == ' ')) ++p;
		while ((p != '\0') && isdigit(p)) ++p;

		fprintf(two,"%s %d %s %s",coeff,type,section,p);
		fgets(str,256,one);
		}
		}
		fputc('\n',two);
		}

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