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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-09-23 18:06:55 +00:00
parent 2d99de131d
commit 19e8c92a90
468 changed files with 4628 additions and 5204 deletions
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53
src/pair_table.cpp
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@ -29,9 +29,6 @@
using namespace LAMMPS_NS;
#define MIN(a,b) ((a) < (b) ? (a) : (b))
#define MAX(a,b) ((a) > (b) ? (a) : (b))
#define LOOKUP 0
#define LINEAR 1
#define SPLINE 2
@ -119,24 +116,24 @@ void PairTable::compute(int eflag, int vflag)
if (rsq < cutsq[itype][jtype]) {
tb = &tables[tabindex[itype][jtype]];
if (rsq < tb->innersq)
error->one("Pair distance < table inner cutoff");
error->one(FLERR,"Pair distance < table inner cutoff");
if (tabstyle == LOOKUP) {
itable = static_cast<int> ((rsq - tb->innersq) * tb->invdelta);
if (itable >= tlm1)
error->one("Pair distance > table outer cutoff");
error->one(FLERR,"Pair distance > table outer cutoff");
fpair = factor_lj * tb->f[itable];
} else if (tabstyle == LINEAR) {
itable = static_cast<int> ((rsq - tb->innersq) * tb->invdelta);
if (itable >= tlm1)
error->one("Pair distance > table outer cutoff");
error->one(FLERR,"Pair distance > table outer cutoff");
fraction = (rsq - tb->rsq[itable]) * tb->invdelta;
value = tb->f[itable] + fraction*tb->df[itable];
fpair = factor_lj * value;
} else if (tabstyle == SPLINE) {
itable = static_cast<int> ((rsq - tb->innersq) * tb->invdelta);
if (itable >= tlm1)
error->one("Pair distance > table outer cutoff");
error->one(FLERR,"Pair distance > table outer cutoff");
b = (rsq - tb->rsq[itable]) * tb->invdelta;
a = 1.0 - b;
value = a * tb->f[itable] + b * tb->f[itable+1] +
@ -206,7 +203,7 @@ void PairTable::allocate()
void PairTable::settings(int narg, char **arg)
{
if (narg != 2) error->all("Illegal pair_style command");
if (narg != 2) error->all(FLERR,"Illegal pair_style command");
// new settings
@ -214,10 +211,10 @@ void PairTable::settings(int narg, char **arg)
else if (strcmp(arg[0],"linear") == 0) tabstyle = LINEAR;
else if (strcmp(arg[0],"spline") == 0) tabstyle = SPLINE;
else if (strcmp(arg[0],"bitmap") == 0) tabstyle = BITMAP;
else error->all("Unknown table style in pair_style command");
else error->all(FLERR,"Unknown table style in pair_style command");
tablength = force->inumeric(arg[1]);
if (tablength < 2) error->all("Illegal number of pair table entries");
if (tablength < 2) error->all(FLERR,"Illegal number of pair table entries");
// delete old tables, since cannot just change settings
@ -241,7 +238,7 @@ void PairTable::settings(int narg, char **arg)
void PairTable::coeff(int narg, char **arg)
{
if (narg != 4 && narg != 5) error->all("Illegal pair_coeff command");
if (narg != 4 && narg != 5) error->all(FLERR,"Illegal pair_coeff command");
if (!allocated) allocate();
int ilo,ihi,jlo,jhi;
@ -267,7 +264,7 @@ void PairTable::coeff(int narg, char **arg)
// insure cutoff is within table
// for BITMAP tables, file values can be in non-ascending order
if (tb->ninput <= 1) error->one("Invalid pair table length");
if (tb->ninput <= 1) error->one(FLERR,"Invalid pair table length");
double rlo,rhi;
if (tb->rflag == 0) {
rlo = tb->rfile[0];
@ -276,8 +273,8 @@ void PairTable::coeff(int narg, char **arg)
rlo = tb->rlo;
rhi = tb->rhi;
}
if (tb->cut <= rlo || tb->cut > rhi) error->all("Invalid pair table cutoff");
if (rlo <= 0.0) error->all("Invalid pair table cutoff");
if (tb->cut <= rlo || tb->cut > rhi) error->all(FLERR,"Invalid pair table cutoff");
if (rlo <= 0.0) error->all(FLERR,"Invalid pair table cutoff");
// match = 1 if don't need to spline read-in tables
// this is only the case if r values needed by final tables
@ -290,7 +287,7 @@ void PairTable::coeff(int narg, char **arg)
if (tabstyle == BITMAP && tb->ninput == 1 << tablength &&
tb->rflag == BMP && tb->rhi == tb->cut) tb->match = 1;
if (tb->rflag == BMP && tb->match == 0)
error->all("Bitmapped table in file does not match requested table");
error->all(FLERR,"Bitmapped table in file does not match requested table");
// spline read-in values and compute r,e,f vectors within table
@ -308,7 +305,7 @@ void PairTable::coeff(int narg, char **arg)
}
}
if (count == 0) error->all("Illegal pair_coeff command");
if (count == 0) error->all(FLERR,"Illegal pair_coeff command");
ntables++;
}
@ -318,7 +315,7 @@ void PairTable::coeff(int narg, char **arg)
double PairTable::init_one(int i, int j)
{
if (setflag[i][j] == 0) error->all("All pair coeffs are not set");
if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
tabindex[j][i] = tabindex[i][j];
@ -342,14 +339,14 @@ void PairTable::read_table(Table *tb, char *file, char *keyword)
if (fp == NULL) {
char str[128];
sprintf(str,"Cannot open file %s",file);
error->one(str);
error->one(FLERR,str);
}
// loop until section found with matching keyword
while (1) {
if (fgets(line,MAXLINE,fp) == NULL)
error->one("Did not find keyword in table file");
error->one(FLERR,"Did not find keyword in table file");
if (strspn(line," \t\n\r") == strlen(line)) continue; // blank line
if (line[0] == '#') continue; // comment
if (strstr(line,keyword) == line) break; // matching keyword
@ -375,7 +372,7 @@ void PairTable::read_table(Table *tb, char *file, char *keyword)
if (tb->rflag == BMP) {
while (1 << tb->ntablebits < tb->ninput) tb->ntablebits++;
if (1 << tb->ntablebits != tb->ninput)
error->one("Bitmapped table is incorrect length in table file");
error->one(FLERR,"Bitmapped table is incorrect length in table file");
init_bitmap(tb->rlo,tb->rhi,tb->ntablebits,masklo,maskhi,nmask,nshiftbits);
}
@ -509,12 +506,12 @@ void PairTable::param_extract(Table *tb, char *line)
tb->fphi = atof(word);
} else {
printf("WORD: %s\n",word);
error->one("Invalid keyword in pair table parameters");
error->one(FLERR,"Invalid keyword in pair table parameters");
}
word = strtok(NULL," \t\n\r\f");
}
if (tb->ninput == 0) error->one("Pair table parameters did not set N");
if (tb->ninput == 0) error->one(FLERR,"Pair table parameters did not set N");
}
/* ----------------------------------------------------------------------
@ -901,21 +898,21 @@ double PairTable::single(int i, int j, int itype, int jtype, double rsq,
int tlm1 = tablength - 1;
Table *tb = &tables[tabindex[itype][jtype]];
if (rsq < tb->innersq) error->one("Pair distance < table inner cutoff");
if (rsq < tb->innersq) error->one(FLERR,"Pair distance < table inner cutoff");
if (tabstyle == LOOKUP) {
itable = static_cast<int> ((rsq-tb->innersq) * tb->invdelta);
if (itable >= tlm1) error->one("Pair distance > table outer cutoff");
if (itable >= tlm1) error->one(FLERR,"Pair distance > table outer cutoff");
fforce = factor_lj * tb->f[itable];
} else if (tabstyle == LINEAR) {
itable = static_cast<int> ((rsq-tb->innersq) * tb->invdelta);
if (itable >= tlm1) error->one("Pair distance > table outer cutoff");
if (itable >= tlm1) error->one(FLERR,"Pair distance > table outer cutoff");
fraction = (rsq - tb->rsq[itable]) * tb->invdelta;
value = tb->f[itable] + fraction*tb->df[itable];
fforce = factor_lj * value;
} else if (tabstyle == SPLINE) {
itable = static_cast<int> ((rsq-tb->innersq) * tb->invdelta);
if (itable >= tlm1) error->one("Pair distance > table outer cutoff");
if (itable >= tlm1) error->one(FLERR,"Pair distance > table outer cutoff");
b = (rsq - tb->rsq[itable]) * tb->invdelta;
a = 1.0 - b;
value = a * tb->f[itable] + b * tb->f[itable+1] +
@ -952,12 +949,12 @@ double PairTable::single(int i, int j, int itype, int jtype, double rsq,
void *PairTable::extract(char *str, int &dim)
{
if (strcmp(str,"cut_coul") != 0) return NULL;
if (ntables == 0) error->all("All pair coeffs are not set");
if (ntables == 0) error->all(FLERR,"All pair coeffs are not set");
double cut_coul = tables[0].cut;
for (int m = 1; m < ntables; m++)
if (tables[m].cut != cut_coul)
error->all("Pair table cutoffs must all be equal to use with KSpace");
error->all(FLERR,"Pair table cutoffs must all be equal to use with KSpace");
dim = 0;
return &tables[0].cut;
}