//allocate memory
int hypercube_lowd::allocate_mem() {
if (HC_VERBOSE) cerr<<"hypercube_lowd::allocate_mem(): allocating memory...";
if (mem)
{
cerr <<"hypercube_lowd::allocate_mem(): memory already allocated, freeing and reallocating ...!\n";
free_mem();
}
coeff=new double [1<<dim]; //(1<<dim)==2^dim
order=new int [1<<dim];
func=new double [1<<dim];
if (func==NULL or coeff==NULL or order==NULL) //if allocation goes wrong, return error
{
cerr <<"hypercube_lowd::allocate_mem(): cannot allocate memory...!\n";
free_mem();
}
//allocate and seed the random number generator, RNG is the rng-type
rng=gsl_rng_alloc(RNG);
gsl_rng_set(rng, seed);
if (HC_VERBOSE) cerr <<"hypercube_lowd() random number seed: "<<seed<<endl;
calc_order();
mem=true;
reset(); // the hypercube is reset before starting!
if (HC_VERBOSE) cerr<<"done.\n";
return 0;
}
std::map<int, int> calc_distribution()
{
std::map<int, int> distribution;
for (int i = 1; i < FNumber::module; i++)
{
distribution[calc_order(i)]++;
}
return distribution;
}
static int alloc_pagedir(void)
{
calc_order();
pagedir_save = (suspend_pagedir_t *)__get_free_pages(GFP_ATOMIC | __GFP_COLD,
pagedir_order);
if(!pagedir_save)
return -ENOMEM;
memset(pagedir_save,0,(1 << pagedir_order) * PAGE_SIZE);
pm_pagedir_nosave = pagedir_save;
return 0;
}
int gmx_order(int argc, char *argv[])
{
const char *desc[] = {
"[THISMODULE] computes the order parameter per atom for carbon tails. For atom i the",
"vector i-1, i+1 is used together with an axis. ",
"The index file should contain only the groups to be used for calculations,",
"with each group of equivalent carbons along the relevant acyl chain in its own",
"group. There should not be any generic groups (like System, Protein) in the index",
"file to avoid confusing the program (this is not relevant to tetrahedral order",
"parameters however, which only work for water anyway).[PAR]",
"[THISMODULE] can also give all",
"diagonal elements of the order tensor and even calculate the deuterium",
"order parameter Scd (default). If the option [TT]-szonly[tt] is given, only one",
"order tensor component (specified by the [TT]-d[tt] option) is given and the",
"order parameter per slice is calculated as well. If [TT]-szonly[tt] is not",
"selected, all diagonal elements and the deuterium order parameter is",
"given.[PAR]"
"The tetrahedrality order parameters can be determined",
"around an atom. Both angle an distance order parameters are calculated. See",
"P.-L. Chau and A.J. Hardwick, Mol. Phys., 93, (1998), 511-518.",
"for more details."
};
static int nslices = 1; /* nr of slices defined */
static gmx_bool bSzonly = FALSE; /* True if only Sz is wanted */
static gmx_bool bUnsat = FALSE; /* True if carbons are unsat. */
static const char *normal_axis[] = { NULL, "z", "x", "y", NULL };
static gmx_bool permolecule = FALSE; /*compute on a per-molecule basis */
static gmx_bool radial = FALSE; /*compute a radial membrane normal */
static gmx_bool distcalc = FALSE; /*calculate distance from a reference group */
t_pargs pa[] = {
{ "-d", FALSE, etENUM, {normal_axis},
"Direction of the normal on the membrane" },
{ "-sl", FALSE, etINT, {&nslices},
"Calculate order parameter as function of box length, dividing the box"
" into this number of slices." },
{ "-szonly", FALSE, etBOOL, {&bSzonly},
"Only give Sz element of order tensor. (axis can be specified with [TT]-d[tt])" },
{ "-unsat", FALSE, etBOOL, {&bUnsat},
"Calculate order parameters for unsaturated carbons. Note that this can"
"not be mixed with normal order parameters." },
{ "-permolecule", FALSE, etBOOL, {&permolecule},
"Compute per-molecule Scd order parameters" },
{ "-radial", FALSE, etBOOL, {&radial},
"Compute a radial membrane normal" },
{ "-calcdist", FALSE, etBOOL, {&distcalc},
"Compute distance from a reference" },
};
rvec *order; /* order par. for each atom */
real **slOrder; /* same, per slice */
real slWidth = 0.0; /* width of a slice */
char **grpname; /* groupnames */
int ngrps, /* nr. of groups */
i,
axis = 0; /* normal axis */
t_topology *top; /* topology */
int ePBC;
atom_id *index, /* indices for a */
*a; /* atom numbers in each group */
t_blocka *block; /* data from index file */
t_filenm fnm[] = { /* files for g_order */
{ efTRX, "-f", NULL, ffREAD }, /* trajectory file */
{ efNDX, "-n", NULL, ffREAD }, /* index file */
{ efNDX, "-nr", NULL, ffREAD }, /* index for radial axis calculation */
{ efTPR, NULL, NULL, ffREAD }, /* topology file */
{ efXVG, "-o", "order", ffWRITE }, /* xvgr output file */
{ efXVG, "-od", "deuter", ffWRITE }, /* xvgr output file */
{ efPDB, "-ob", NULL, ffWRITE }, /* write Scd as B factors to PDB if permolecule */
{ efXVG, "-os", "sliced", ffWRITE }, /* xvgr output file */
{ efXVG, "-Sg", "sg-ang", ffOPTWR }, /* xvgr output file */
{ efXVG, "-Sk", "sk-dist", ffOPTWR }, /* xvgr output file */
{ efXVG, "-Sgsl", "sg-ang-slice", ffOPTWR }, /* xvgr output file */
{ efXVG, "-Sksl", "sk-dist-slice", ffOPTWR }, /* xvgr output file */
};
gmx_bool bSliced = FALSE; /* True if box is sliced */
#define NFILE asize(fnm)
real **distvals = NULL;
const char *sgfnm, *skfnm, *ndxfnm, *tpsfnm, *trxfnm;
gmx_output_env_t *oenv;
if (!parse_common_args(&argc, argv, PCA_CAN_VIEW | PCA_CAN_TIME,
NFILE, fnm, asize(pa), pa, asize(desc), desc, 0, NULL, &oenv))
{
return 0;
}
if (nslices < 1)
{
gmx_fatal(FARGS, "Can not have nslices < 1");
}
sgfnm = opt2fn_null("-Sg", NFILE, fnm);
skfnm = opt2fn_null("-Sk", NFILE, fnm);
ndxfnm = opt2fn_null("-n", NFILE, fnm);
tpsfnm = ftp2fn(efTPR, NFILE, fnm);
trxfnm = ftp2fn(efTRX, NFILE, fnm);
/* Calculate axis */
GMX_RELEASE_ASSERT(normal_axis[0] != NULL, "Options inconsistency; normal_axis[0] is NULL");
if (std::strcmp(normal_axis[0], "x") == 0)
{
axis = XX;
}
else if (std::strcmp(normal_axis[0], "y") == 0)
{
axis = YY;
}
else if (std::strcmp(normal_axis[0], "z") == 0)
{
axis = ZZ;
}
else
{
gmx_fatal(FARGS, "Invalid axis, use x, y or z");
}
switch (axis)
{
case 0:
fprintf(stderr, "Taking x axis as normal to the membrane\n");
break;
case 1:
fprintf(stderr, "Taking y axis as normal to the membrane\n");
break;
case 2:
fprintf(stderr, "Taking z axis as normal to the membrane\n");
break;
}
/* tetraheder order parameter */
if (skfnm || sgfnm)
{
/* If either of theoptions is set we compute both */
sgfnm = opt2fn("-Sg", NFILE, fnm);
skfnm = opt2fn("-Sk", NFILE, fnm);
calc_tetra_order_parm(ndxfnm, tpsfnm, trxfnm, sgfnm, skfnm, nslices, axis,
opt2fn("-Sgsl", NFILE, fnm), opt2fn("-Sksl", NFILE, fnm),
oenv);
/* view xvgr files */
do_view(oenv, opt2fn("-Sg", NFILE, fnm), NULL);
do_view(oenv, opt2fn("-Sk", NFILE, fnm), NULL);
if (nslices > 1)
{
do_view(oenv, opt2fn("-Sgsl", NFILE, fnm), NULL);
do_view(oenv, opt2fn("-Sksl", NFILE, fnm), NULL);
}
}
else
{
/* tail order parameter */
if (nslices > 1)
{
bSliced = TRUE;
fprintf(stderr, "Dividing box in %d slices.\n\n", nslices);
}
if (bSzonly)
{
fprintf(stderr, "Only calculating Sz\n");
}
if (bUnsat)
{
fprintf(stderr, "Taking carbons as unsaturated!\n");
}
top = read_top(ftp2fn(efTPR, NFILE, fnm), &ePBC); /* read topology file */
block = init_index(ftp2fn(efNDX, NFILE, fnm), &grpname);
index = block->index; /* get indices from t_block block */
a = block->a; /* see block.h */
ngrps = block->nr;
if (permolecule)
{
nslices = index[1] - index[0]; /*I think this assumes contiguous lipids in topology*/
fprintf(stderr, "Calculating Scd order parameters for each of %d molecules\n", nslices);
}
if (radial)
{
fprintf(stderr, "Calculating radial distances\n");
if (!permolecule)
{
gmx_fatal(FARGS, "Cannot yet output radial distances without permolecule\n");
}
}
/* show atomtypes, to check if index file is correct */
print_types(index, a, ngrps, grpname, top);
calc_order(ftp2fn(efTRX, NFILE, fnm), index, a, &order,
&slOrder, &slWidth, nslices, bSliced, bUnsat,
top, ePBC, ngrps, axis, permolecule, radial, distcalc, opt2fn_null("-nr", NFILE, fnm), &distvals, oenv);
if (radial)
{
ngrps--; /*don't print the last group--was used for
center-of-mass determination*/
}
order_plot(order, slOrder, opt2fn("-o", NFILE, fnm), opt2fn("-os", NFILE, fnm),
opt2fn("-od", NFILE, fnm), ngrps, nslices, slWidth, bSzonly, permolecule, distvals, oenv);
if (opt2bSet("-ob", NFILE, fnm))
{
if (!permolecule)
{
fprintf(stderr,
"Won't write B-factors with averaged order parameters; use -permolecule\n");
}
else
{
write_bfactors(fnm, NFILE, index, a, nslices, ngrps, slOrder, top, distvals, oenv);
}
}
do_view(oenv, opt2fn("-o", NFILE, fnm), NULL); /* view xvgr file */
do_view(oenv, opt2fn("-os", NFILE, fnm), NULL); /* view xvgr file */
do_view(oenv, opt2fn("-od", NFILE, fnm), NULL); /* view xvgr file */
}
if (distvals != NULL)
{
for (i = 0; i < nslices; ++i)
{
sfree(distvals[i]);
}
sfree(distvals);
}
return 0;
}
