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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13207 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2015-03-09 14:50:53 +00:00
parent 08e77a79b3
commit 5a0a8f1335
11 changed files with 118 additions and 61 deletions
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31
lib/colvars/colvar.cpp
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@ -11,6 +11,7 @@
colvar::colvar(std::string const &conf)
: colvarparse(conf)
{
size_t i, j;
cvm::log("Initializing a new collective variable.\n");
@ -151,6 +152,7 @@ colvar::colvar(std::string const &conf)
cvm::error("Error: no valid components were provided "
"for this collective variable.\n",
INPUT_ERROR);
return;
}
cvm::log("All components initialized.\n");
@ -232,7 +234,6 @@ colvar::colvar(std::string const &conf)
x.type(cvc_value);
x_reported.type(cvc_value);
}
// If using scripted biases, any colvar may receive bias forces
// and will need its gradient
if (cvm::scripted_forces()) {
@ -319,6 +320,10 @@ colvar::colvar(std::string const &conf)
}
}
// at this point, the colvar's type is defined
f.type(value());
fb.type(value());
get_keyval(conf, "width", width, 1.0);
if (width <= 0.0) {
cvm::error("Error: \"width\" must be positive.\n", INPUT_ERROR);
@ -374,10 +379,10 @@ colvar::colvar(std::string const &conf)
if (tasks[task_lower_wall] && tasks[task_upper_wall]) {
if (lower_wall >= upper_wall) {
cvm::error("Error: the upper wall, "+
cvm::to_str(upper_wall)+
", is not higher than the lower wall, "+
cvm::to_str(lower_wall)+".\n",
INPUT_ERROR);
cvm::to_str(upper_wall)+
", is not higher than the lower wall, "+
cvm::to_str(lower_wall)+".\n",
INPUT_ERROR);
}
if (dist2(lower_wall, upper_wall) < 1.0E-12) {
@ -391,15 +396,15 @@ colvar::colvar(std::string const &conf)
get_keyval(conf, "expandBoundaries", expand_boundaries, false);
if (expand_boundaries && periodic_boundaries()) {
cvm::error("Error: trying to expand boundaries that already "
"cover a whole period of a periodic colvar.\n",
INPUT_ERROR);
"cover a whole period of a periodic colvar.\n",
INPUT_ERROR);
}
if (expand_boundaries && hard_lower_boundary && hard_upper_boundary) {
cvm::error("Error: inconsistent configuration "
"(trying to expand boundaries with both "
"hardLowerBoundary and hardUpperBoundary enabled).\n",
INPUT_ERROR);
}
"(trying to expand boundaries with both "
"hardLowerBoundary and hardUpperBoundary enabled).\n",
INPUT_ERROR);
}
{
bool b_extended_lagrangian;
@ -722,11 +727,7 @@ int colvar::enable(colvar::task const &t)
case task_langevin:
case task_output_energy:
case task_scripted:
break;
case task_gradients:
f.type(value());
fb.type(value());
break;
case task_collect_gradients: