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Searched refs:force_k (Results 1 – 17 of 17) sorted by relevance

/dports/science/lammps/lammps-stable_29Sep2021/lib/colvars/
H A Dcolvarbias_restraint.cpp154 force_k = -1.0; in colvarbias_restraint_k()
161 get_keyval(conf, "forceConstant", force_k, (force_k > 0.0 ? force_k : 1.0)); in init()
172 get_keyval(conf, "forceConstant", force_k, force_k); in change_configuration()
674 get_keyval(conf, "forceConstant", force_k, force_k, in set_state_params()
853 force_k = old_force_k; in energy_difference()
964 lower_wall_k /= force_k; in init()
965 upper_wall_k /= force_k; in init()
969 force_k = lower_wall_k; in init()
973 force_k = upper_wall_k; in init()
979 starting_force_k = force_k; in init()
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H A Dcolvarbias_restraint.h92 cvm::real force_k;
356 cvm::real force_k; variable
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/colvars/
H A Dcolvarbias.cpp127 get_keyval (conf, "forceConstant", force_k, 1.0); in colvarbias_harmonic()
132 cvm::to_str (force_k/(colvars[i]->width*colvars[i]->width))+ in colvarbias_harmonic()
171 starting_force_k = force_k; in colvarbias_harmonic()
226 get_keyval (conf, "forceConstant", force_k, force_k); in change_configuration()
242 get_keyval (conf, "forceConstant", alt_force_k, force_k); in energy_difference()
278 force_k = starting_force_k + (target_force_k - starting_force_k) in update()
282 cvm::log ("Setting force constant to " + cvm::to_str (force_k)); in update()
391 force_k = starting_force_k + (target_force_k - starting_force_k) in update()
402 (-0.5) * force_k / in update()
476 if (!get_keyval (conf, "forceConstant", force_k)) in read_restart()
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H A Dcolvarbias.h148 cvm::real force_k; variable
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_o3c_types.F41 REAL(KIND=dp), DIMENSION(:, :), POINTER :: force_k component
213 NULLIFY (ijk%force_k)
309 IF (ASSOCIATED(ijk(i)%force_k)) THEN
310 DEALLOCATE (ijk(i)%force_k)
434 integral, tvec, force_i, force_j, force_k) argument
442 REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: tvec, force_i, force_j, force_k local
482 IF (PRESENT(force_k)) force_k => ijk%force_k
575 SUBROUTINE set_o3c_container(o3c_iterator, mepos, integral, tvec, force_i, force_j, force_k) argument
580 REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: tvec, force_i, force_j, force_k local
607 IF (PRESENT(force_k)) ijk%force_k => force_k
H A Dqs_o3c_methods.F127 integral=iabc, tvec=tvec, force_i=fi, force_j=fj, force_k=fk)
316 integral=iabc, tvec=tvec, force_i=fi, force_j=fj, force_k=fk)
H A Dlri_forces.F809 rij=rij, rik=rik, force_i=fi, force_j=fj, force_k=fk)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_o3c_types.F41 REAL(KIND=dp), DIMENSION(:, :), POINTER :: force_k component
213 NULLIFY (ijk%force_k)
309 IF (ASSOCIATED(ijk(i)%force_k)) THEN
310 DEALLOCATE (ijk(i)%force_k)
434 integral, tvec, force_i, force_j, force_k) argument
442 REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: tvec, force_i, force_j, force_k local
482 IF (PRESENT(force_k)) force_k => ijk%force_k
575 SUBROUTINE set_o3c_container(o3c_iterator, mepos, integral, tvec, force_i, force_j, force_k) argument
580 REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: tvec, force_i, force_j, force_k local
607 IF (PRESENT(force_k)) ijk%force_k => force_k
H A Dqs_o3c_methods.F108 integral=iabc, tvec=tvec, force_i=fi, force_j=fj, force_k=fk)
297 integral=iabc, tvec=tvec, force_i=fi, force_j=fj, force_k=fk)
H A Dlri_forces.F809 rij=rij, rik=rik, force_i=fi, force_j=fj, force_k=fk)
/dports/graphics/py-box2d-py/box2d-py-2.3.8/examples/
H A Dgish_tribute.py61 def add_spring_force(bodyA, localA, bodyB, localB, force_k, friction, argument
76 forceMag = -force_k * (dx - desiredDist) - friction * vrel
/dports/science/gromacs/gromacs-2021.4/api/nblib/listed_forces/
H A Dkernels.hpp515 gmx::RVec* force_k) in spreadThreeCenterForces() argument
542 (*force_k)[m] += f_k[m]; in spreadThreeCenterForces()
552 gmx::RVec* force_k, in spreadFourCenterForces() argument
581 rvec_dec(force_k->as_vec(), f_k); /* 3 */ in spreadFourCenterForces()
/dports/science/openbabel/openbabel-3.1.1/src/
H A Dforcefield.cpp3727 VectorClear(force_k); in VectorAngleDerivative()
3743 VectorClear(force_k); in VectorAngleDerivative()
3771 VectorDivide(t2, l_jk, force_k); in VectorAngleDerivative()
3957 VectorClear(force_k); in VectorOOPDerivative()
3970 VectorClear(force_k); in VectorOOPDerivative()
3981 VectorClear(force_k); in VectorOOPDerivative()
3999 VectorClear(force_k); in VectorOOPDerivative()
4014 VectorClear(force_k); in VectorOOPDerivative()
4025 VectorClear(force_k); in VectorOOPDerivative()
4048 VectorAdd(cn, temp, force_k); in VectorOOPDerivative()
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/hotint/HotInt_V1/ElementsLib/constraints/
H A DRigidBodyJoints.cpp2515 force_k = ce.force_k; in CopyFrom()
2539 force_k = 0; in ElementDefaultConstructorInitialization()
2741 f = force_k + force_d; in ComputeForce()
2882 force_k = RWdata.value; in WriteSingleElementData()
3552 force_k = 0; in ElementDefaultConstructorInitialization()
3576 force_k = ce.force_k; in CopyFrom()
3684 f = force_k + force_d; in ComputeForce()
3894 force_k = RWdata.value; in WriteSingleElementData()
H A DRigidBodyJoints.h814 double force_k; variable
1192 double force_k; variable
/dports/biology/protomol/protomol/doc/ProofAngleForce/
H A Dproof.tex98 \label{force_k} label
216 Equation~{\ref{force_k}}. The correctness of Equation~{\ref{force_j}}
/dports/biology/protomol/protomol/doc/AngleHessian/
H A Dhessian.tex309 \label{force_k} label
420 Equation~({\ref{force_k}}). The correctness of Equation~({\ref{force_j}})