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/dports/science/siesta/siesta-4.1.5/Util/VCA/
H A Dfractional.f149 real(dp) :: charge
154 charge = 1*one
156 charge = 2*one
158 charge = 3*one
160 charge = 4*one
162 charge = 5*one
164 charge = 6*one
166 charge = 7*one
168 charge = 8*one
170 charge = 9*one
[all …]
H A Dmixps.f221 real(dp) :: charge
226 charge = 1*one
228 charge = 2*one
230 charge = 3*one
232 charge = 4*one
234 charge = 5*one
236 charge = 6*one
238 charge = 7*one
240 charge = 8*one
242 charge = 9*one
[all …]
/dports/science/tinker/tinker/params/
H A Damber94.prm1737 charge 1 -0.4157
1738 charge 2 -0.0252
1739 charge 3 0.5973
1740 charge 4 0.2719
1741 charge 5 -0.5679
1742 charge 6 0.0698
1743 charge 7 -0.4157
1744 charge 8 0.0337
1745 charge 9 0.5973
1746 charge 10 0.2719
[all …]
H A Damber99sb.prm1746 charge 1 -0.4157
1747 charge 2 -0.0252
1748 charge 3 0.5973
1749 charge 4 0.2719
1750 charge 5 -0.5679
1751 charge 6 0.0698
1752 charge 7 -0.4157
1753 charge 8 0.0337
1754 charge 9 0.5973
1755 charge 10 0.2719
[all …]
H A Damber14sb.prm1724 charge 1 -0.4157
1725 charge 2 -0.0252
1726 charge 3 0.5973
1727 charge 4 0.2719
1728 charge 5 -0.5679
1729 charge 6 0.0698
1730 charge 7 -0.4157
1731 charge 8 0.0337
1732 charge 9 0.5973
1733 charge 10 0.2719
[all …]
H A Damber96.prm1766 charge 1 -0.4157
1767 charge 2 -0.0252
1768 charge 3 0.5973
1769 charge 4 0.2719
1770 charge 5 -0.5679
1771 charge 6 0.0698
1772 charge 7 -0.4157
1773 charge 8 0.0337
1774 charge 9 0.5973
1775 charge 10 0.2719
[all …]
H A Damber98.prm1775 charge 1 -0.4157
1776 charge 2 -0.0252
1777 charge 3 0.5973
1778 charge 4 0.2719
1779 charge 5 -0.5679
1780 charge 6 0.0698
1781 charge 7 -0.4157
1782 charge 8 0.0337
1783 charge 9 0.5973
1784 charge 10 0.2719
[all …]
H A Damber99.prm1742 charge 1 -0.4157
1743 charge 2 -0.0252
1744 charge 3 0.5973
1745 charge 4 0.2719
1746 charge 5 -0.5679
1747 charge 6 0.0698
1748 charge 7 -0.4157
1749 charge 8 0.0337
1750 charge 9 0.5973
1751 charge 10 0.2719
[all …]
H A Doplsaa.prm4314 charge 1 -0.2200
4315 charge 2 0.2200
4316 charge 3 0.5500
4317 charge 4 -0.5000
4318 charge 5 -0.5800
4319 charge 6 0.0800
4320 charge 7 0.4500
4321 charge 8 0.0000
4322 charge 9 0.0000
4323 charge 10 0.0000
[all …]
H A Dsmoothaa.prm4251 charge 1 -0.2200
4252 charge 2 0.2200
4253 charge 3 0.5500
4254 charge 4 -0.5000
4255 charge 5 -0.5800
4256 charge 6 0.0800
4257 charge 7 0.4500
4258 charge 8 0.0000
4259 charge 9 0.0000
4260 charge 10 0.0000
[all …]
/dports/science/openbabel/openbabel-3.1.1/src/
H A Dobfunctions.cpp81 switch (charge) { in GetTypicalValence()
91 if (charge == 0) { in GetTypicalValence()
96 switch (charge) { in GetTypicalValence()
106 switch (charge) { in GetTypicalValence()
119 switch (charge) { in GetTypicalValence()
138 switch (charge) { in GetTypicalValence()
159 switch (charge) { in GetTypicalValence()
182 switch (charge) { in GetTypicalValence()
201 switch (charge) { in GetTypicalValence()
225 switch (charge) { in GetTypicalValence()
[all …]
/dports/games/freeciv/freeciv-2.6.6/ai/default/
H A Daiguard.c105 if (guard && guard_data->charge != charge->id) { in aiguard_check_charge_unit()
106 UNIT_LOG(LOG_DEBUG, charge, in aiguard_check_charge_unit()
157 if (guard_data->charge == charge->id) { in aiguard_clear_guard()
166 CHECK_CHARGE_UNIT(ait, charge); in aiguard_clear_guard()
177 fc_assert_ret(NULL != charge); in aiguard_assign_guard_unit()
179 fc_assert_ret(charge != guard); in aiguard_assign_guard_unit()
186 def_ai_unit_data(guard, ait)->charge = charge->id; in aiguard_assign_guard_unit()
202 fc_assert_ret(charge != NULL); in aiguard_assign_guard_city()
208 if (0 < guard_data->charge in aiguard_assign_guard_city()
209 && guard_data->charge != charge->id) { in aiguard_assign_guard_city()
[all …]
/dports/games/freeciv-nox11/freeciv-2.6.6/ai/default/
H A Daiguard.c105 if (guard && guard_data->charge != charge->id) { in aiguard_check_charge_unit()
106 UNIT_LOG(LOG_DEBUG, charge, in aiguard_check_charge_unit()
157 if (guard_data->charge == charge->id) { in aiguard_clear_guard()
166 CHECK_CHARGE_UNIT(ait, charge); in aiguard_clear_guard()
177 fc_assert_ret(NULL != charge); in aiguard_assign_guard_unit()
179 fc_assert_ret(charge != guard); in aiguard_assign_guard_unit()
186 def_ai_unit_data(guard, ait)->charge = charge->id; in aiguard_assign_guard_unit()
202 fc_assert_ret(charge != NULL); in aiguard_assign_guard_city()
208 if (0 < guard_data->charge in aiguard_assign_guard_city()
209 && guard_data->charge != charge->id) { in aiguard_assign_guard_city()
[all …]
/dports/science/avogadrolibs/avogadrolibs-1.94.0/avogadro/core/
H A Dmdlvalence_p.h42 if (charge == 0) in atomValence()
52 switch (charge) { in atomValence()
61 switch (charge) { in atomValence()
82 switch (charge) { in atomValence()
103 switch (charge) { in atomValence()
124 switch (charge) { in atomValence()
145 switch (charge) { in atomValence()
166 switch (charge) { in atomValence()
197 switch (charge) { in atomValence()
692 switch (charge) {
[all …]
/dports/science/py-avogadrolibs/avogadrolibs-1.94.0/avogadro/core/
H A Dmdlvalence_p.h42 if (charge == 0) in atomValence()
52 switch (charge) { in atomValence()
61 switch (charge) { in atomValence()
82 switch (charge) { in atomValence()
103 switch (charge) { in atomValence()
124 switch (charge) { in atomValence()
145 switch (charge) { in atomValence()
166 switch (charge) { in atomValence()
197 switch (charge) { in atomValence()
692 switch (charge) {
[all …]
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/core/
H A Dion.py33 self._charge = charge
43 charge = 0.0
63 charge += sgn
76 if self.charge > 0:
104 if charge > 0:
109 elif charge < 0:
125 if self.charge > 0:
132 def charge(self): member in Ion
180 if self.charge != other.charge:
189 new_charge = self.charge + other.charge
[all …]
/dports/www/dolibarr/dolibarr-14.0.3/htdocs/stripe/
H A Dcharge.php149 foreach ($list->data as $charge) {
154 if ($charge->refunded == '1') {
156 } elseif ($charge->paid == '1') {
187 $FULLTAG = $charge->metadata->FULLTAG;
194 …} elseif (!empty($charge->metadata->dol_thirdparty_id) && $charge->metadata->dol_thirdparty_id > 0…
218 if ($charge->payment_intent) {
232 if (!empty($charge->customer)) {
248 if ($charge->metadata->dol_type == "order" || $charge->metadata->dol_type == "commande") {
256 } elseif ($charge->metadata->dol_type == "invoice" || $charge->metadata->dol_type == "facture") {
257 print $charge->metadata->dol_type.' '.$charge->metadata->dol_id.' - ';
[all …]
/dports/www/dolibarr13/dolibarr-13.0.5/htdocs/stripe/
H A Dcharge.php138 foreach ($list->data as $charge)
144 if ($charge->refunded == '1') {
146 } elseif ($charge->paid == '1') {
177 $FULLTAG = $charge->metadata->FULLTAG;
185 …} elseif (!empty($charge->metadata->dol_thirdparty_id) && $charge->metadata->dol_thirdparty_id > 0)
210 …if ($charge->payment_intent) print '<br><span class="opacitymedium">'.$charge->payment_intent.'</s…
221 if (!empty($charge->customer))
240 if ($charge->metadata->dol_type == "order" || $charge->metadata->dol_type == "commande") {
248 } elseif ($charge->metadata->dol_type == "invoice" || $charge->metadata->dol_type == "facture") {
249 print $charge->metadata->dol_type.' '.$charge->metadata->dol_id.' - ';
[all …]
/dports/games/pcgen/pcgen/data/35e/en_publishing/en_spellcraft/secrets_of_theurgy/
H A Dsot_equipment_staves.lst5 …OP:Control Winds (2 charges) ~ Lightning Bolt (1 charge) ~ Gust of Wind (1 charge) ~ Fog Cloud (1 …
6 …OP:Create Undead (2 charges) ~ Animate Dead (1 charge) ~ Command Undead (1 charge) ~ Slay Living (…
7 …PROP:Transmute Rock to Mud (1 charge) ~ Transmute Mud to Rock (1 charge) ~ Spike Stones (1 charge)…
8 …14 SPROP:Fire Seeds (2 charges) ~ Fire Shield (1 charge) ~ Fireball (1 charge) ~ Burning Hands (1 …
9 …4 SPROP:Legend Lore (2 charges) ~ Divination (1 charge) ~ Detect Thoughts (1 charge) ~ Identify (1…
10 …oes' Feast (2 charges) ~ Secure Shield (1 charge) ~ Cure Light Wounds (Mass) (2 charges) ~ Sanctua…
11 …PROP:Bull's Strength (Mass) (1 charge) ~ Bear's Endurance (Mass) (1 charge) ~ Righteous Might (1 c…
12 … SOURCEPAGE:14 SPROP:Ice Storm (1 charge) ~ Control Water (1 charge) ~ Water Walk (1 charge) ~ Cr…
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/bq_nio/
H A Dbq_nio.nw9 charge -18
16 bq 0 0 -2.1 charge +0.5
18 bq 0 0 2.1 charge +0.5
23 bqn 0 2.1 0.0 charge +2
24 bqn 0 -2.1 0.0 charge +2
25 bqn 2.1 0.0 0.0 charge +2
59 charge +3
68 charge +3
77 charge -2
85 charge -10
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/bq_nio/
H A Dbq_nio.nw9 charge -18
16 bq 0 0 -2.1 charge +0.5
18 bq 0 0 2.1 charge +0.5
23 bqn 0 2.1 0.0 charge +2
24 bqn 0 -2.1 0.0 charge +2
25 bqn 2.1 0.0 0.0 charge +2
59 charge +3
68 charge +3
77 charge -2
85 charge -10
[all …]
/dports/science/cdk/cdk-cdk-2.3/base/standard/src/main/java/org/openscience/cdk/aromaticity/
H A DDaylightModel.java140 int charge = charge(container.getAtom(i)); in contribution() local
172 else if (charge <= 0 && charge > -3) { in contribution()
181 if (element == CARBON && charge > 0) in contribution()
221 if (charge == 1) in exocyclicContribution()
265 if (charge == -1 || charge == +1) return valence == 3; in normal()
266 return charge == 0 && valence == 4; in normal()
270 if (charge == -1) return valence == 2; in normal()
275 return charge == 0 && valence == 2; in normal()
294 private int valence(int element, int charge) { in valence() argument
295 return valence(element - charge); in valence()
[all …]
/dports/science/massxpert/massxpert-c229f4a1abde3c20b83a90e50f9c5d79104dfa5f/lib/
H A DpkaPhPi.cpp381 double charge = in calculateCharges() local
388 if(charge < 0) in calculateCharges()
661 if (charge < 0) in accountPolymerEndModif()
712 if(charge < 0) in accountPolymerEndModif()
714 else if (charge > 0) in accountPolymerEndModif()
758 double charge = in accountPolymerEndModif() local
761 if(charge < 0) in accountPolymerEndModif()
763 else if (charge > 0) in accountPolymerEndModif()
811 if(charge < 0) in accountMonomerModif()
860 if (charge < 0) in accountMonomerModif()
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/XSpectra/examples/reference/
H A DNiO.scf.out44 charge density cutoff = 280.0000 Ry
142 Check: negative starting charge=(component1): -0.000640
143 Check: negative starting charge=(component2): -0.000640
145 starting charge 44.00000, renormalised to 48.00000
306 atom: 1 charge: 15.0228 magn: 12.5041 constr: 0.0000
307 atom: 2 charge: 15.0228 magn: -12.5041 constr: 0.0000
308 atom: 3 charge: 6.1326 magn: -0.0000 constr: 0.0000
309 atom: 4 charge: 6.1326 magn: -0.0000 constr: 0.0000
325 atom: 1 charge: 14.6205 magn: 9.3017 constr: 0.0000
326 atom: 2 charge: 14.6205 magn: -9.3017 constr: 0.0000
[all …]
/dports/science/cdk/cdk-cdk-2.3/tool/forcefield/src/main/resources/org/openscience/cdk/forcefield/mmff/
H A DMMFFPBCI.PAR100 0 87 2.000 0.000 Ionic charge
101 0 88 3.000 0.000 Ionic charge
102 0 89 -1.000 0.000 Ionic charge
103 0 90 -1.000 0.000 Ionic charge
104 0 91 -1.000 0.000 Ionic charge
105 0 92 1.000 0.000 Ionic charge
106 0 93 1.000 0.000 Ionic charge
107 0 94 1.000 0.000 Ionic charge
108 0 95 2.000 0.000 Ionic charge
109 0 96 2.000 0.000 Ionic charge
[all …]

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