Unverified Commit f2bdcc75 authored by bdenhollander's avatar bdenhollander Committed by GitHub
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Amoeba and ATM Force minor cleanup (#4195)

* Amoeba minor cleanup

- Fix variable name in string
- Remove odd space between variable and period that is inconsistently styled

* Replaces random tabs with spaces in ATM Force
parent 065e34ab
...@@ -299,7 +299,7 @@ void CommonCalcAmoebaMultipoleForceKernel::initialize(const System& system, cons ...@@ -299,7 +299,7 @@ void CommonCalcAmoebaMultipoleForceKernel::initialize(const System& system, cons
prevDipolesPolar.initialize(cc, 3*numMultipoles*MaxPrevDIISDipoles, elementSize, "prevDipolesPolar"); prevDipolesPolar.initialize(cc, 3*numMultipoles*MaxPrevDIISDipoles, elementSize, "prevDipolesPolar");
prevErrors.initialize(cc, 3*numMultipoles*MaxPrevDIISDipoles, elementSize, "prevErrors"); prevErrors.initialize(cc, 3*numMultipoles*MaxPrevDIISDipoles, elementSize, "prevErrors");
diisMatrix.initialize(cc, MaxPrevDIISDipoles*MaxPrevDIISDipoles, elementSize, "diisMatrix"); diisMatrix.initialize(cc, MaxPrevDIISDipoles*MaxPrevDIISDipoles, elementSize, "diisMatrix");
diisCoefficients.initialize(cc, MaxPrevDIISDipoles+1, sizeof(float), "diisMatrix"); diisCoefficients.initialize(cc, MaxPrevDIISDipoles+1, sizeof(float), "diisCoefficients");
syncEvent = cc.createEvent(); syncEvent = cc.createEvent();
hasCreatedEvent = true; hasCreatedEvent = true;
} }
...@@ -1748,16 +1748,16 @@ void CommonCalcAmoebaGeneralizedKirkwoodForceKernel::initialize(const System& sy ...@@ -1748,16 +1748,16 @@ void CommonCalcAmoebaGeneralizedKirkwoodForceKernel::initialize(const System& sy
int paddedNumAtoms = cc.getPaddedNumAtoms(); int paddedNumAtoms = cc.getPaddedNumAtoms();
int elementSize = (cc.getUseDoublePrecision() ? sizeof(double) : sizeof(float)); int elementSize = (cc.getUseDoublePrecision() ? sizeof(double) : sizeof(float));
params.initialize<mm_float2>(cc, paddedNumAtoms, "amoebaGkParams"); params.initialize<mm_float2>(cc, paddedNumAtoms, "amoebaGkParams");
bornRadii .initialize(cc, paddedNumAtoms, elementSize, "bornRadii"); bornRadii.initialize(cc, paddedNumAtoms, elementSize, "bornRadii");
field .initialize(cc, 3*paddedNumAtoms, sizeof(long long), "gkField"); field.initialize(cc, 3*paddedNumAtoms, sizeof(long long), "gkField");
bornSum.initialize<long long>(cc, paddedNumAtoms, "bornSum"); bornSum.initialize<long long>(cc, paddedNumAtoms, "bornSum");
bornForce.initialize<long long>(cc, paddedNumAtoms, "bornForce"); bornForce.initialize<long long>(cc, paddedNumAtoms, "bornForce");
inducedDipoleS .initialize(cc, 3*paddedNumAtoms, elementSize, "inducedDipoleS"); inducedDipoleS.initialize(cc, 3*paddedNumAtoms, elementSize, "inducedDipoleS");
inducedDipolePolarS .initialize(cc, 3*paddedNumAtoms, elementSize, "inducedDipolePolarS"); inducedDipolePolarS.initialize(cc, 3*paddedNumAtoms, elementSize, "inducedDipolePolarS");
polarizationType = multipoles->getPolarizationType(); polarizationType = multipoles->getPolarizationType();
if (polarizationType != AmoebaMultipoleForce::Direct) { if (polarizationType != AmoebaMultipoleForce::Direct) {
inducedField .initialize(cc, 3*paddedNumAtoms, sizeof(long long), "gkInducedField"); inducedField.initialize(cc, 3*paddedNumAtoms, sizeof(long long), "gkInducedField");
inducedFieldPolar .initialize(cc, 3*paddedNumAtoms, sizeof(long long), "gkInducedFieldPolar"); inducedFieldPolar.initialize(cc, 3*paddedNumAtoms, sizeof(long long), "gkInducedFieldPolar");
} }
cc.addAutoclearBuffer(field); cc.addAutoclearBuffer(field);
cc.addAutoclearBuffer(bornSum); cc.addAutoclearBuffer(bornSum);
......
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