}
}
-static void init_pull_group(t_pull_group *pg,
- const char *wbuf)
+static void init_pull_group(t_pull_group* pg, const char* wbuf)
{
double d;
int n;
{
if (pg->nweight % 100 == 0)
{
- srenew(pg->weight, pg->nweight+100);
+ srenew(pg->weight, pg->nweight + 100);
}
pg->weight[pg->nweight++] = d;
wbuf += n;
}
}
-static void process_pull_dim(char *dim_buf, ivec dim, const t_pull_coord *pcrd)
+static void process_pull_dim(char* dim_buf, ivec dim, const t_pull_coord* pcrd)
{
- int ndim, d, nchar;
- char *ptr, pulldim1[STRLEN];
+ int ndim, d, nchar;
+ char *ptr, pulldim1[STRLEN];
ptr = dim_buf;
ndim = 0;
{
if (sscanf(ptr, "%s%n", pulldim1, &nchar) != 1)
{
- gmx_fatal(FARGS, "Less than 3 pull dimensions given in pull_dim: '%s'",
- dim_buf);
+ gmx_fatal(FARGS, "Less than 3 pull dimensions given in pull_dim: '%s'", dim_buf);
}
if (gmx::equalCaseInsensitive(pulldim1, "N", 1))
}
else
{
- gmx_fatal(FARGS, "Please use Y(ES) or N(O) for pull_dim only (not %s)",
- pulldim1);
+ gmx_fatal(FARGS, "Please use Y(ES) or N(O) for pull_dim only (not %s)", pulldim1);
}
ptr += nchar;
}
{
gmx_fatal(FARGS, "Pull geometry dihedral is only useful with pull-dim = Y Y Y");
}
- if ((pcrd->eGeom == epullgANGLE || pcrd->eGeom == epullgANGLEAXIS ) && (ndim < 2))
+ if ((pcrd->eGeom == epullgANGLE || pcrd->eGeom == epullgANGLEAXIS) && (ndim < 2))
{
- gmx_fatal(FARGS, "Pull geometry %s is only useful with pull-dim = Y for at least 2 dimensions",
+ gmx_fatal(FARGS,
+ "Pull geometry %s is only useful with pull-dim = Y for at least 2 dimensions",
EPULLGEOM(pcrd->eGeom));
}
}
-static void init_pull_coord(t_pull_coord *pcrd, int coord_index_for_output,
- char *dim_buf,
- const char *origin_buf, const char *vec_buf,
- warninp_t wi)
+static void init_pull_coord(t_pull_coord* pcrd,
+ int coord_index_for_output,
+ char* dim_buf,
+ const char* origin_buf,
+ const char* vec_buf,
+ warninp_t wi)
{
- int m;
- dvec origin, vec;
- char buf[STRLEN];
+ int m;
+ dvec origin, vec;
+ char buf[STRLEN];
- if (pcrd->eType == epullCONSTRAINT && (pcrd->eGeom == epullgCYL ||
- pcrd->eGeom == epullgDIRRELATIVE ||
- pcrd->eGeom == epullgANGLE ||
- pcrd->eGeom == epullgANGLEAXIS ||
- pcrd->eGeom == epullgDIHEDRAL))
+ if (pcrd->eType == epullCONSTRAINT
+ && (pcrd->eGeom == epullgCYL || pcrd->eGeom == epullgDIRRELATIVE || pcrd->eGeom == epullgANGLE
+ || pcrd->eGeom == epullgANGLEAXIS || pcrd->eGeom == epullgDIHEDRAL))
{
- gmx_fatal(FARGS, "Pulling of type %s can not be combined with geometry %s. Consider using pull type %s.",
- epull_names[pcrd->eType],
- epullg_names[pcrd->eGeom],
- epull_names[epullUMBRELLA]);
+ gmx_fatal(FARGS,
+ "Pulling of type %s can not be combined with geometry %s. Consider using pull "
+ "type %s.",
+ epull_names[pcrd->eType], epullg_names[pcrd->eGeom], epull_names[epullUMBRELLA]);
}
if (pcrd->eType == epullEXTERNAL)
{
if (pcrd->externalPotentialProvider[0] == '\0')
{
- sprintf(buf, "The use of pull type '%s' for pull coordinate %d requires that the name of the module providing the potential external is set with the option %s%d%s",
- epull_names[pcrd->eType], coord_index_for_output,
- "pull-coord", coord_index_for_output, "-potential-provider");
+ sprintf(buf,
+ "The use of pull type '%s' for pull coordinate %d requires that the name of "
+ "the module providing the potential external is set with the option %s%d%s",
+ epull_names[pcrd->eType], coord_index_for_output, "pull-coord",
+ coord_index_for_output, "-potential-provider");
warning_error(wi, buf);
}
if (pcrd->rate != 0)
{
- sprintf(buf, "The use of pull type '%s' for pull coordinate %d requires that the pull rate is zero",
+ sprintf(buf,
+ "The use of pull type '%s' for pull coordinate %d requires that the pull rate "
+ "is zero",
epull_names[pcrd->eType], coord_index_for_output);
warning_error(wi, buf);
}
/* Warn the user of a PBC restriction, caused by the fact that
* there is no reference value with an external pull potential.
*/
- sprintf(buf, "With pull type '%s' and geometry '%s', the distance component along the cylinder axis between atoms in the cylinder group and the COM of the pull group should be smaller than half the box length",
+ sprintf(buf,
+ "With pull type '%s' and geometry '%s', the distance component along the "
+ "cylinder axis between atoms in the cylinder group and the COM of the pull "
+ "group should be smaller than half the box length",
epull_names[pcrd->eType], epullg_names[pcrd->eGeom]);
warning_note(wi, buf);
}
{
if (pcrd->bStart && pcrd->init < 0)
{
- sprintf(buf, "The initial reference distance set by pull-coord-init is set to a negative value (%g) with geometry %s while distances need to be non-negative. "
- "This may work, since you have set pull-coord-start to 'yes' which modifies this value, but only for certain starting distances. "
+ sprintf(buf,
+ "The initial reference distance set by pull-coord-init is set to a negative "
+ "value (%g) with geometry %s while distances need to be non-negative. "
+ "This may work, since you have set pull-coord-start to 'yes' which modifies "
+ "this value, but only for certain starting distances. "
"If this is a mistake you may want to use geometry %s instead.",
pcrd->init, EPULLGEOM(pcrd->eGeom), EPULLGEOM(epullgDIR));
warning(wi, buf);
if (pcrd->bStart && (pcrd->init < 0 || pcrd->init > 180))
{
/* This value of pcrd->init may be ok depending on pcrd->bStart which modifies pcrd->init later on */
- sprintf(buf, "The initial reference angle set by pull-coord-init (%g) is outside of the allowed range [0, 180] degrees for geometry (%s). "
- "This may work, since you have set pull-coord-start to 'yes' which modifies this value, but only for certain starting angles.",
+ sprintf(buf,
+ "The initial reference angle set by pull-coord-init (%g) is outside of the "
+ "allowed range [0, 180] degrees for geometry (%s). "
+ "This may work, since you have set pull-coord-start to 'yes' which modifies "
+ "this value, but only for certain starting angles.",
pcrd->init, EPULLGEOM(pcrd->eGeom));
warning(wi, buf);
}
{
if (pcrd->bStart && (pcrd->init < -180 || pcrd->init > 180))
{
- sprintf(buf, "The initial reference angle set by pull-coord-init (%g) is outside of the allowed range [-180, 180] degrees for geometry (%s). "
- "This may work, since you have set pull-coord-start to 'yes' which modifies this value, but only for certain starting angles.",
+ sprintf(buf,
+ "The initial reference angle set by pull-coord-init (%g) is outside of the "
+ "allowed range [-180, 180] degrees for geometry (%s). "
+ "This may work, since you have set pull-coord-start to 'yes' which modifies "
+ "this value, but only for certain starting angles.",
pcrd->init, EPULLGEOM(pcrd->eGeom));
warning(wi, buf);
}
clear_dvec(vec);
string2dvec(vec_buf, vec);
- if (pcrd->eGeom == epullgDIR || pcrd->eGeom == epullgCYL || pcrd->eGeom == epullgDIRPBC || pcrd->eGeom == epullgANGLEAXIS)
+ if (pcrd->eGeom == epullgDIR || pcrd->eGeom == epullgCYL || pcrd->eGeom == epullgDIRPBC
+ || pcrd->eGeom == epullgANGLEAXIS)
{
if (dnorm2(vec) == 0)
{
{
if (vec[d] != 0 && pcrd->dim[d] == 0)
{
- gmx_fatal(FARGS, "pull-coord-vec has non-zero %c-component while pull_dim for the %c-dimension is set to N", 'x'+d, 'x'+d);
+ gmx_fatal(FARGS,
+ "pull-coord-vec has non-zero %c-component while pull_dim for the "
+ "%c-dimension is set to N",
+ 'x' + d, 'x' + d);
}
}
/* Normalize the direction vector */
- dsvmul(1/dnorm(vec), vec, vec);
+ dsvmul(1 / dnorm(vec), vec, vec);
}
else /* This case is for are all the geometries where the pull vector is not used */
{
if (dnorm2(vec) > 0)
{
- sprintf(buf, "A pull vector is given (%g %g %g) but will not be used with geometry %s. If you really want to use this "
+ sprintf(buf,
+ "A pull vector is given (%g %g %g) but will not be used with geometry %s. If "
+ "you really want to use this "
"vector, consider using geometry %s instead.",
vec[0], vec[1], vec[2], EPULLGEOM(pcrd->eGeom),
pcrd->eGeom == epullgANGLE ? EPULLGEOM(epullgANGLEAXIS) : EPULLGEOM(epullgDIR));
}
}
-char **read_pullparams(std::vector<t_inpfile> *inp,
- pull_params_t *pull,
- warninp_t wi)
+char** read_pullparams(std::vector<t_inpfile>* inp, pull_params_t* pull, warninp_t wi)
{
- int nscan, idum;
- char **grpbuf;
- char buf[STRLEN];
- char provider[STRLEN], groups[STRLEN], dim_buf[STRLEN];
- char wbuf[STRLEN], origin_buf[STRLEN], vec_buf[STRLEN];
+ int nscan, idum;
+ char** grpbuf;
+ char buf[STRLEN];
+ char provider[STRLEN], groups[STRLEN], dim_buf[STRLEN];
+ char wbuf[STRLEN], origin_buf[STRLEN], vec_buf[STRLEN];
- t_pull_group *pgrp;
- t_pull_coord *pcrd;
+ t_pull_group* pgrp;
+ t_pull_coord* pcrd;
/* read pull parameters */
printStringNoNewline(inp, "Cylinder radius for dynamic reaction force groups (nm)");
- pull->cylinder_r = get_ereal(inp, "pull-cylinder-r", 1.5, wi);
- pull->constr_tol = get_ereal(inp, "pull-constr-tol", 1E-6, wi);
- pull->bPrintCOM = (get_eeenum(inp, "pull-print-com", yesno_names, wi) != 0);
- pull->bPrintRefValue = (get_eeenum(inp, "pull-print-ref-value", yesno_names, wi) != 0);
- pull->bPrintComp = (get_eeenum(inp, "pull-print-components", yesno_names, wi) != 0);
- pull->nstxout = get_eint(inp, "pull-nstxout", 50, wi);
- pull->nstfout = get_eint(inp, "pull-nstfout", 50, wi);
+ pull->cylinder_r = get_ereal(inp, "pull-cylinder-r", 1.5, wi);
+ pull->constr_tol = get_ereal(inp, "pull-constr-tol", 1E-6, wi);
+ pull->bPrintCOM = (get_eeenum(inp, "pull-print-com", yesno_names, wi) != 0);
+ pull->bPrintRefValue = (get_eeenum(inp, "pull-print-ref-value", yesno_names, wi) != 0);
+ pull->bPrintComp = (get_eeenum(inp, "pull-print-components", yesno_names, wi) != 0);
+ pull->nstxout = get_eint(inp, "pull-nstxout", 50, wi);
+ pull->nstfout = get_eint(inp, "pull-nstfout", 50, wi);
pull->bSetPbcRefToPrevStepCOM = (get_eeenum(inp, "pull-pbc-ref-prev-step-com", yesno_names, wi) != 0);
pull->bXOutAverage = (get_eeenum(inp, "pull-xout-average", yesno_names, wi) != 0);
pull->bFOutAverage = (get_eeenum(inp, "pull-fout-average", yesno_names, wi) != 0);
switch (pcrd->eGeom)
{
- case epullgDIHEDRAL:
- pcrd->ngroup = 6; break;
+ case epullgDIHEDRAL: pcrd->ngroup = 6; break;
case epullgDIRRELATIVE:
- case epullgANGLE:
- pcrd->ngroup = 4; break;
- default:
- pcrd->ngroup = 2; break;
+ case epullgANGLE: pcrd->ngroup = 4; break;
+ default: pcrd->ngroup = 2; break;
}
- nscan = sscanf(groups, "%d %d %d %d %d %d %d",
- &pcrd->group[0], &pcrd->group[1], &pcrd->group[2], &pcrd->group[3],
- &pcrd->group[4], &pcrd->group[5], &idum);
+ nscan = sscanf(groups, "%d %d %d %d %d %d %d", &pcrd->group[0], &pcrd->group[1],
+ &pcrd->group[2], &pcrd->group[3], &pcrd->group[4], &pcrd->group[5], &idum);
if (nscan != pcrd->ngroup)
{
- auto message = gmx::formatString("%s should contain %d pull group indices with geometry %s",
- buf, pcrd->ngroup, epullg_names[pcrd->eGeom]);
+ auto message =
+ gmx::formatString("%s should contain %d pull group indices with geometry %s",
+ buf, pcrd->ngroup, epullg_names[pcrd->eGeom]);
set_warning_line(wi, nullptr, -1);
warning_error(wi, message);
}
if (pcrd->group[g] < 0 || pcrd->group[g] >= pull->ngroup)
{
/* Quit with a fatal error to avoid invalid memory access */
- gmx_fatal(FARGS, "%s contains an invalid pull group %d, you should have %d <= group <= %d",
+ gmx_fatal(FARGS,
+ "%s contains an invalid pull group %d, you should have %d <= group <= %d",
buf, pcrd->group[g], 0, pull->ngroup - 1);
}
}
return grpbuf;
}
-void make_pull_groups(pull_params_t *pull,
- char **pgnames,
- const t_blocka *grps, char **gnames)
+void make_pull_groups(pull_params_t* pull, char** pgnames, const t_blocka* grps, char** gnames)
{
int g, ig = -1, i;
- t_pull_group *pgrp;
+ t_pull_group* pgrp;
/* Absolute reference group (might not be used) is special */
pgrp = &pull->group[0];
}
ig = search_string(pgnames[g], grps->nr, gnames);
- pgrp->nat = grps->index[ig+1] - grps->index[ig];
+ pgrp->nat = grps->index[ig + 1] - grps->index[ig];
- fprintf(stderr, "Pull group %d '%s' has %d atoms\n",
- g, pgnames[g], pgrp->nat);
+ fprintf(stderr, "Pull group %d '%s' has %d atoms\n", g, pgnames[g], pgrp->nat);
if (pgrp->nat == 0)
{
snew(pgrp->ind, pgrp->nat);
for (i = 0; i < pgrp->nat; i++)
{
- pgrp->ind[i] = grps->a[grps->index[ig]+i];
+ pgrp->ind[i] = grps->a[grps->index[ig] + i];
}
if (pgrp->nweight > 0 && pgrp->nweight != pgrp->nat)
{
- gmx_fatal(FARGS, "Number of weights (%d) for pull group %d '%s' does not match the number of atoms (%d)",
+ gmx_fatal(FARGS,
+ "Number of weights (%d) for pull group %d '%s' does not match the number of "
+ "atoms (%d)",
pgrp->nweight, g, pgnames[g], pgrp->nat);
}
}
else if (pgrp->pbcatom == 0)
{
- pgrp->pbcatom = pgrp->ind[(pgrp->nat-1)/2];
+ pgrp->pbcatom = pgrp->ind[(pgrp->nat - 1) / 2];
}
else
{
}
}
-void make_pull_coords(pull_params_t *pull)
+void make_pull_coords(pull_params_t* pull)
{
int c;
- t_pull_coord *pcrd;
+ t_pull_coord* pcrd;
for (c = 0; c < pull->ncoord; c++)
{
pcrd = &pull->coord[c];
- if (pcrd->group[0] < 0 || pcrd->group[0] >= pull->ngroup ||
- pcrd->group[1] < 0 || pcrd->group[1] >= pull->ngroup)
+ if (pcrd->group[0] < 0 || pcrd->group[0] >= pull->ngroup || pcrd->group[1] < 0
+ || pcrd->group[1] >= pull->ngroup)
{
- gmx_fatal(FARGS, "Pull group index in pull-coord%d-groups out of range, should be between %d and %d", c+1, 0, pull->ngroup+1);
+ gmx_fatal(FARGS,
+ "Pull group index in pull-coord%d-groups out of range, should be between %d "
+ "and %d",
+ c + 1, 0, pull->ngroup + 1);
}
if (pcrd->group[0] == pcrd->group[1])
{
- gmx_fatal(FARGS, "Identical pull group indices in pull-coord%d-groups", c+1);
+ gmx_fatal(FARGS, "Identical pull group indices in pull-coord%d-groups", c + 1);
}
if (pcrd->eGeom == epullgCYL)
{
if (pull->group[pcrd->group[0]].nweight > 0)
{
- gmx_fatal(FARGS, "Weights are not supported for the reference group with cylinder pulling");
+ gmx_fatal(
+ FARGS,
+ "Weights are not supported for the reference group with cylinder pulling");
}
}
}
}
-pull_t *set_pull_init(t_inputrec *ir, const gmx_mtop_t *mtop,
- rvec *x, matrix box, real lambda,
- warninp_t wi)
+pull_t* set_pull_init(t_inputrec* ir, const gmx_mtop_t* mtop, rvec* x, matrix box, real lambda, warninp_t wi)
{
- pull_params_t *pull;
- pull_t *pull_work;
+ pull_params_t* pull;
+ pull_t* pull_work;
t_pbc pbc;
int c;
double t_start;
- pull = ir->pull;
+ pull = ir->pull;
gmx::LocalAtomSetManager atomSets;
- pull_work = init_pull(nullptr, pull, ir, mtop, nullptr, &atomSets, lambda);
- auto mdAtoms = gmx::makeMDAtoms(nullptr, *mtop, *ir, false);
- auto md = mdAtoms->mdatoms();
+ pull_work = init_pull(nullptr, pull, ir, mtop, nullptr, &atomSets, lambda);
+ auto mdAtoms = gmx::makeMDAtoms(nullptr, *mtop, *ir, false);
+ auto md = mdAtoms->mdatoms();
atoms2md(mtop, ir, -1, nullptr, mtop->natoms, mdAtoms.get());
if (ir->efep)
{
set_pbc(&pbc, ir->ePBC, box);
- t_start = ir->init_t + ir->init_step*ir->delta_t;
+ t_start = ir->init_t + ir->init_step * ir->delta_t;
if (pull->bSetPbcRefToPrevStepCOM)
{
for (int g = 0; g < pull->ngroup; g++)
{
- bool groupObeysPbc =
- pullCheckPbcWithinGroup(*pull_work,
- gmx::arrayRefFromArray(reinterpret_cast<gmx::RVec *>(x),
- mtop->natoms),
- pbc, g, c_pullGroupSmallGroupThreshold);
+ bool groupObeysPbc = pullCheckPbcWithinGroup(
+ *pull_work, gmx::arrayRefFromArray(reinterpret_cast<gmx::RVec*>(x), mtop->natoms),
+ pbc, g, c_pullGroupSmallGroupThreshold);
if (!groupObeysPbc)
{
char buf[STRLEN];
if (pull->group[g].pbcatom_input == 0)
{
- sprintf(buf, "When the maximum distance from a pull group reference atom to other atoms in the "
+ sprintf(buf,
+ "When the maximum distance from a pull group reference atom to other atoms "
+ "in the "
"group is larger than %g times half the box size a centrally placed "
- "atom should be chosen as pbcatom. Pull group %d is larger than that and does not have "
- "a specific atom selected as reference atom.", c_pullGroupSmallGroupThreshold, g);
+ "atom should be chosen as pbcatom. Pull group %d is larger than that and "
+ "does not have "
+ "a specific atom selected as reference atom.",
+ c_pullGroupSmallGroupThreshold, g);
warning_error(wi, buf);
}
else if (!pull->bSetPbcRefToPrevStepCOM)
{
- sprintf(buf, "The maximum distance from the chosen PBC atom (%d) of pull group %d to other "
+ sprintf(buf,
+ "The maximum distance from the chosen PBC atom (%d) of pull group %d to "
+ "other "
"atoms in the group is larger than %g times half the box size. "
- "Set the pull-pbc-ref-prev-step-com option to yes.", pull->group[g].pbcatom + 1,
- g, c_pullGroupSmallGroupThreshold);
+ "Set the pull-pbc-ref-prev-step-com option to yes.",
+ pull->group[g].pbcatom + 1, g, c_pullGroupSmallGroupThreshold);
warning_error(wi, buf);
}
}
if (groupObeysPbc)
{
- groupObeysPbc =
- pullCheckPbcWithinGroup(*pull_work,
- gmx::arrayRefFromArray(reinterpret_cast<gmx::RVec *>(x),
- mtop->natoms),
- pbc, g, c_pullGroupPbcMargin);
+ groupObeysPbc = pullCheckPbcWithinGroup(
+ *pull_work, gmx::arrayRefFromArray(reinterpret_cast<gmx::RVec*>(x), mtop->natoms),
+ pbc, g, c_pullGroupPbcMargin);
if (!groupObeysPbc)
{
char buf[STRLEN];
sprintf(buf,
- "Pull group %d has atoms at a distance larger than %g times half the box size from the PBC atom (%d). "
- "If atoms are or will more beyond half the box size from the PBC atom, the COM will be ill defined.",
+ "Pull group %d has atoms at a distance larger than %g times half the box "
+ "size from the PBC atom (%d). "
+ "If atoms are or will more beyond half the box size from the PBC atom, the "
+ "COM will be ill defined.",
g, c_pullGroupPbcMargin, pull->group[g].pbcatom + 1);
set_warning_line(wi, nullptr, -1);
warning(wi, buf);
fprintf(stderr, "Pull group natoms pbc atom distance at start reference at t=0\n");
for (c = 0; c < pull->ncoord; c++)
{
- t_pull_coord *pcrd;
+ t_pull_coord* pcrd;
t_pull_group *pgrp0, *pgrp1;
double value;
real init = 0;
- pcrd = &pull->coord[c];
+ pcrd = &pull->coord[c];
pgrp0 = &pull->group[pcrd->group[0]];
pgrp1 = &pull->group[pcrd->group[1]];
- fprintf(stderr, "%8d %8d %8d\n",
- pcrd->group[0], pgrp0->nat, pgrp0->pbcatom+1);
- fprintf(stderr, "%8d %8d %8d ",
- pcrd->group[1], pgrp1->nat, pgrp1->pbcatom+1);
+ fprintf(stderr, "%8d %8d %8d\n", pcrd->group[0], pgrp0->nat, pgrp0->pbcatom + 1);
+ fprintf(stderr, "%8d %8d %8d ", pcrd->group[1], pgrp1->nat, pgrp1->pbcatom + 1);
if (pcrd->bStart)
{
pcrd->init = 0;
}
- value = get_pull_coord_value(pull_work, c, &pbc);
+ value = get_pull_coord_value(pull_work, c, &pbc);
value *= pull_conversion_factor_internal2userinput(pcrd);
fprintf(stderr, " %10.3f %s", value, pull_coordinate_units(pcrd));
{
if (pcrd->init < 0)
{
- gmx_fatal(FARGS, "The initial pull distance (%g) needs to be non-negative with geometry %s. If you want a signed distance, use geometry %s instead.",
+ gmx_fatal(FARGS,
+ "The initial pull distance (%g) needs to be non-negative with geometry "
+ "%s. If you want a signed distance, use geometry %s instead.",
pcrd->init, EPULLGEOM(pcrd->eGeom), EPULLGEOM(epullgDIR));
}
{
if (pcrd->init < 0 || pcrd->init > 180)
{
- gmx_fatal(FARGS, "The initial pull reference angle (%g) is outside of the allowed range [0, 180] degrees.", pcrd->init);
+ gmx_fatal(FARGS,
+ "The initial pull reference angle (%g) is outside of the allowed range "
+ "[0, 180] degrees.",
+ pcrd->init);
}
}
else if (pcrd->eGeom == epullgDIHEDRAL)
{
if (pcrd->init < -180 || pcrd->init > 180)
{
- gmx_fatal(FARGS, "The initial pull reference angle (%g) is outside of the allowed range [-180, 180] degrees.",
+ gmx_fatal(FARGS,
+ "The initial pull reference angle (%g) is outside of the allowed range "
+ "[-180, 180] degrees.",
pcrd->init);
}
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff