git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10326 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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@ -941,7 +941,7 @@ void ReadData::mass()
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next = strchr(buf,'\n');
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*next = '\0';
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atom->set_mass(buf);
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buf += strlen(buf) + 1;
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buf = next + 1;
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}
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delete [] original;
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}
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@ -950,7 +950,6 @@ void ReadData::mass()
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void ReadData::paircoeffs()
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{
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int i,m;
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char *next;
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char *buf = new char[atom->ntypes*MAXLINE];
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@ -958,13 +957,12 @@ void ReadData::paircoeffs()
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if (eof) error->all(FLERR,"Unexpected end of data file");
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char *original = buf;
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for (i = 0; i < atom->ntypes; i++) {
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for (int i = 0; i < atom->ntypes; i++) {
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next = strchr(buf,'\n');
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*next = '\0';
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m = strlen(buf) + 1;
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parse_coeffs(buf,NULL,1);
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force->pair->coeff(narg,arg);
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buf += m;
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buf = next + 1;
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}
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delete [] original;
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}
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@ -973,7 +971,7 @@ void ReadData::paircoeffs()
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void ReadData::pairIJcoeffs()
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{
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int i,j,m;
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int i,j;
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char *next;
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int nsq = atom->ntypes* (atom->ntypes+1) / 2;
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@ -987,10 +985,9 @@ void ReadData::pairIJcoeffs()
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for (j = i; j < atom->ntypes; j++) {
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next = strchr(buf,'\n');
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*next = '\0';
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m = strlen(buf) + 1;
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parse_coeffs(buf,NULL,0);
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force->pair->coeff(narg,arg);
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buf += m;
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buf = next + 1;
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}
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delete [] original;
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}
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@ -999,7 +996,6 @@ void ReadData::pairIJcoeffs()
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void ReadData::bondcoeffs()
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{
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int i,m;
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char *next;
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char *buf = new char[atom->nbondtypes*MAXLINE];
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@ -1007,13 +1003,12 @@ void ReadData::bondcoeffs()
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if (eof) error->all(FLERR,"Unexpected end of data file");
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char *original = buf;
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for (i = 0; i < atom->nbondtypes; i++) {
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for (int i = 0; i < atom->nbondtypes; i++) {
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next = strchr(buf,'\n');
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*next = '\0';
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m = strlen(buf) + 1;
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parse_coeffs(buf,NULL,0);
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force->bond->coeff(narg,arg);
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buf += m;
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buf = next + 1;
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}
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delete [] original;
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}
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@ -1022,7 +1017,6 @@ void ReadData::bondcoeffs()
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void ReadData::anglecoeffs(int which)
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{
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int i,m;
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char *next;
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char *buf = new char[atom->nangletypes*MAXLINE];
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@ -1030,15 +1024,14 @@ void ReadData::anglecoeffs(int which)
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if (eof) error->all(FLERR,"Unexpected end of data file");
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char *original = buf;
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for (i = 0; i < atom->nangletypes; i++) {
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for (int i = 0; i < atom->nangletypes; i++) {
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next = strchr(buf,'\n');
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*next = '\0';
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m = strlen(buf) + 1;
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if (which == 0) parse_coeffs(buf,NULL,0);
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else if (which == 1) parse_coeffs(buf,"bb",0);
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else if (which == 2) parse_coeffs(buf,"ba",0);
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force->angle->coeff(narg,arg);
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buf += m;
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buf = next + 1;
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}
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delete [] original;
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}
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@ -1047,7 +1040,6 @@ void ReadData::anglecoeffs(int which)
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void ReadData::dihedralcoeffs(int which)
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{
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int i,m;
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char *next;
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char *buf = new char[atom->ndihedraltypes*MAXLINE];
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@ -1055,10 +1047,9 @@ void ReadData::dihedralcoeffs(int which)
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if (eof) error->all(FLERR,"Unexpected end of data file");
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char *original = buf;
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for (i = 0; i < atom->ndihedraltypes; i++) {
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for (int i = 0; i < atom->ndihedraltypes; i++) {
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next = strchr(buf,'\n');
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*next = '\0';
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m = strlen(buf) + 1;
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if (which == 0) parse_coeffs(buf,NULL,0);
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else if (which == 1) parse_coeffs(buf,"mbt",0);
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else if (which == 2) parse_coeffs(buf,"ebt",0);
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@ -1066,7 +1057,7 @@ void ReadData::dihedralcoeffs(int which)
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else if (which == 4) parse_coeffs(buf,"aat",0);
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else if (which == 5) parse_coeffs(buf,"bb13",0);
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force->dihedral->coeff(narg,arg);
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buf += m;
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buf = next + 1;
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}
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delete [] original;
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}
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@ -1075,7 +1066,6 @@ void ReadData::dihedralcoeffs(int which)
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void ReadData::impropercoeffs(int which)
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{
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int i,m;
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char *next;
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char *buf = new char[atom->nimpropertypes*MAXLINE];
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@ -1083,14 +1073,13 @@ void ReadData::impropercoeffs(int which)
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if (eof) error->all(FLERR,"Unexpected end of data file");
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char *original = buf;
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for (i = 0; i < atom->nimpropertypes; i++) {
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for (int i = 0; i < atom->nimpropertypes; i++) {
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next = strchr(buf,'\n');
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*next = '\0';
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m = strlen(buf) + 1;
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if (which == 0) parse_coeffs(buf,NULL,0);
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else if (which == 1) parse_coeffs(buf,"aa",0);
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force->improper->coeff(narg,arg);
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buf += m;
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buf = next + 1;
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}
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delete [] original;
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}
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@ -1102,7 +1091,7 @@ void ReadData::impropercoeffs(int which)
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void ReadData::fix(int ifix, char *line, bigint nlines)
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{
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int i,m,nchunk,eof;
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int nchunk,eof;
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bigint nread = 0;
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while (nread < nlines) {
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