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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14148 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2015-10-21 20:18:28 +00:00
parent 3830813864
commit 50733f2482
2 changed files with 17 additions and 3 deletions
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5
src/RIGID/fix_shake.cpp
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@ -354,7 +354,6 @@ void FixShake::init()
// set equilibrium angle distances // set equilibrium angle distances
const double b1,b2;
int nlocal = atom->nlocal; int nlocal = atom->nlocal;
for (i = 1; i <= atom->nangletypes; i++) { for (i = 1; i <= atom->nangletypes; i++) {
@ -408,8 +407,8 @@ void FixShake::init()
// formula is now correct for bonds of same or different lengths (Oct15) // formula is now correct for bonds of same or different lengths (Oct15)
angle = force->angle->equilibrium_angle(i); angle = force->angle->equilibrium_angle(i);
b1 = bond_distance[bond1_type]; const double b1 = bond_distance[bond1_type];
b2 = bond_distance[bond2_type]; const double b2 = bond_distance[bond2_type];
rsq = b1*b1 + b2*b2 - 2.0*b1*b2*cos(angle); rsq = b1*b1 + b2*b2 - 2.0*b1*b2*cos(angle);
angle_distance[i] = sqrt(rsq); angle_distance[i] = sqrt(rsq);
} }

15
src/output.cpp
View File

@ -456,6 +456,14 @@ void Output::reset_timestep(bigint ntimestep)
next_dump[idump] = (ntimestep/every_dump[idump])*every_dump[idump]; next_dump[idump] = (ntimestep/every_dump[idump])*every_dump[idump];
if (next_dump[idump] < ntimestep) next_dump[idump] += every_dump[idump]; if (next_dump[idump] < ntimestep) next_dump[idump] += every_dump[idump];
} else { } else {
// ivar_dump may not be initialized
if (ivar_dump[idump] < 0) {
ivar_dump[idump] = input->variable->find(var_dump[idump]);
if (ivar_dump[idump] < 0)
error->all(FLERR,"Variable name for dump every does not exist");
if (!input->variable->equalstyle(ivar_dump[idump]))
error->all(FLERR,"Variable for dump every is invalid style");
}
modify->clearstep_compute(); modify->clearstep_compute();
update->ntimestep--; update->ntimestep--;
bigint nextdump = static_cast<bigint> bigint nextdump = static_cast<bigint>
@ -561,6 +569,13 @@ void Output::add_dump(int narg, char **arg)
memory->grow(ivar_dump,max_dump,"output:ivar_dump"); memory->grow(ivar_dump,max_dump,"output:ivar_dump");
} }
// initialize per-dump data to suitable default values
every_dump[ndump] = 0;
last_dump[ndump] = -1;
var_dump[ndump] = NULL;
ivar_dump[ndump] = -1;
// create the Dump // create the Dump
if (0) return; // dummy line to enable else-if macro expansion if (0) return; // dummy line to enable else-if macro expansion