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Merge pull request #1219 from akohlmey/fix-class2-write-coeff

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Handle class2 force field parameters correctly in write_coeff
This commit is contained in:
Axel Kohlmeyer
2018-11-26 14:23:26 -05:00
committed by GitHub
parent 96b971875f b1b6980d32
commit 4004b8f161
1 changed files with 66 additions and 2 deletions
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68
src/write_coeff.cpp
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@ -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) {
fprintf(two,"%s %s",coeff,str);
fgets(str,256,one);
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);
}